AID
int64 587
594
| SID
int64 842k
11.1M
| SID Group
int64 11
59.1k
| CID
int64 199
136M
| Activity Outcome
stringclasses 1
value | Activity Name
float64 | Activity Qualifier
float64 | Activity Value
float64 | Protein Accession
float64 | Gene ID
float64 | Target TaxID
float64 | PMID
float64 | smiles
stringlengths 8
226
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|
590 | 4,265,816 | 56,305 | 1,242,440 | Active | null | null | null | null | null | null | null | CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1 |
590 | 11,111,740 | 57,515 | 65,752 | Active | null | null | null | null | null | null | null | O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 |
590 | 4,263,035 | 53,545 | 1,247,127 | Active | null | null | null | null | null | null | null | Cc1noc(C)c1C(=O)N1CCN(CCc2ccccc2)CC1 |
590 | 4,265,630 | 56,121 | 1,540,788 | Active | null | null | null | null | null | null | null | COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2ccccc2s1 |
590 | 4,265,745 | 56,234 | 989,240 | Active | null | null | null | null | null | null | null | O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2cccc(Cl)c2)CC1 |
590 | 4,265,648 | 56,139 | 893,940 | Active | null | null | null | null | null | null | null | O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1Cc1ccco1 |
590 | 11,111,298 | 57,077 | 6,603,875 | Active | null | null | null | null | null | null | null | CC(C)N[C@@H](C)Cc1ccc(I)cc1 |
590 | 4,265,540 | 56,033 | 258,849 | Active | null | null | null | null | null | null | null | O=C(Nc1cccc2ccccc12)N1CCN(c2ccccc2)CC1 |
590 | 4,265,923 | 56,412 | 2,971,094 | Active | null | null | null | null | null | null | null | Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cs1 |
590 | 11,112,919 | 58,692 | 6,604,468 | Active | null | null | null | null | null | null | null | COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2[C@@H](C[C@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3 |
590 | 11,112,396 | 58,170 | 6,604,264 | Active | null | null | null | null | null | null | null | O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1 |
590 | 4,263,126 | 53,636 | 1,245,321 | Active | null | null | null | null | null | null | null | COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(C)on1 |
590 | 11,113,004 | 58,777 | 6,604,060 | Active | null | null | null | null | null | null | null | CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 |
590 | 4,265,458 | 55,952 | 5,417,112 | Active | null | null | null | null | null | null | null | COc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1 |
590 | 4,263,128 | 53,638 | 2,946,698 | Active | null | null | null | null | null | null | null | CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1 |
590 | 11,113,148 | 58,921 | 184,196 | Active | null | null | null | null | null | null | null | CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 |
590 | 11,113,189 | 58,962 | 5,281,406 | Active | null | null | null | null | null | null | null | COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O |
590 | 11,111,793 | 57,568 | 4,336,830 | Active | null | null | null | null | null | null | null | CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 |
590 | 11,110,961 | 56,740 | 6,105,572 | Active | null | null | null | null | null | null | null | O=c1cc(-c2ccccc2)[nH]c2nc(Cl)ccc12 |
590 | 11,110,769 | 56,548 | 199 | Active | null | null | null | null | null | null | null | NCCCCN=C(N)N |
590 | 11,112,405 | 58,179 | 6,604,268 | Active | null | null | null | null | null | null | null | O=C(Nc1ccccc1)OC[C@H](CN1CCCCC1)OC(=O)Nc1ccccc1 |
590 | 11,113,209 | 58,982 | 6,759 | Active | null | null | null | null | null | null | null | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C |
590 | 4,265,847 | 56,336 | 1,245,304 | Active | null | null | null | null | null | null | null | Cc1sc(NC(=O)c2ccc(Cl)s2)c(C(N)=O)c1C |
590 | 11,110,763 | 56,542 | 72,440 | Active | null | null | null | null | null | null | null | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 |
590 | 11,113,138 | 58,911 | 3,564 | Active | null | null | null | null | null | null | null | COc1ccc2c3c([nH]c2c1)C(C)=NCC3 |
590 | 11,110,764 | 56,543 | 72,440 | Active | null | null | null | null | null | null | null | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 |
590 | 11,112,981 | 58,754 | 23,684,994 | Active | null | null | null | null | null | null | null | C=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1 |
590 | 11,113,190 | 58,963 | 644,959 | Active | null | null | null | null | null | null | null | COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C |
590 | 11,113,187 | 58,960 | 5,280,378 | Active | null | null | null | null | null | null | null | COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 |
590 | 11,110,851 | 56,630 | 44,600 | Active | null | null | null | null | null | null | null | NC[C@@H](CC(=O)O)c1ccc(Cl)cc1 |
590 | 11,113,202 | 58,975 | 636,924 | Active | null | null | null | null | null | null | null | COc1c2ccoc2nc2c(OC)c(OC[C@H](O)C(C)(C)O)ccc12 |
590 | 11,113,203 | 58,976 | 648,601 | Active | null | null | null | null | null | null | null | COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3 |
590 | 4,265,644 | 56,135 | 707,260 | Active | null | null | null | null | null | null | null | O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1 |
590 | 4,263,303 | 53,813 | 712,456 | Active | null | null | null | null | null | null | null | O=C(c1ccco1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 |
590 | 11,110,737 | 56,516 | 736,083 | Active | null | null | null | null | null | null | null | CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 |
590 | 11,110,865 | 56,644 | 120,698 | Active | null | null | null | null | null | null | null | CN1CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3 |
590 | 11,111,565 | 57,343 | 4,628 | Active | null | null | null | null | null | null | null | CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 |
590 | 11,110,670 | 56,449 | 1,908 | Active | null | null | null | null | null | null | null | Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O |
590 | 11,113,188 | 58,961 | 5,273,569 | Active | null | null | null | null | null | null | null | COc1cc2ccc(=O)oc2c(O)c1O |
590 | 11,111,121 | 56,900 | 4,943 | Active | null | null | null | null | null | null | null | CC(C)c1cccc(C(C)C)c1O |
590 | 11,110,838 | 56,617 | 6,328,079 | Active | null | null | null | null | null | null | null | CN(C)CC[C@H](c1ccc(Br)cc1)c1ccccn1 |
590 | 11,111,122 | 56,901 | 4,943 | Active | null | null | null | null | null | null | null | CC(C)c1cccc(C(C)C)c1O |
590 | 11,110,839 | 56,618 | 108,107 | Active | null | null | null | null | null | null | null | N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N |
590 | 11,110,840 | 56,619 | 108,107 | Active | null | null | null | null | null | null | null | N/C(=N\Cc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N |
590 | 4,265,733 | 56,222 | 1,156,035 | Active | null | null | null | null | null | null | null | Cc1ccc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn2c1 |
590 | 11,113,222 | 58,995 | 6,604,648 | Active | null | null | null | null | null | null | null | CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O |
590 | 11,111,206 | 56,985 | 636,806 | Active | null | null | null | null | null | null | null | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl |
590 | 4,263,503 | 54,012 | 768,318 | Active | null | null | null | null | null | null | null | Cc1ccccc1NC(=O)c1ccccc1O |
590 | 11,110,857 | 56,636 | 2,477 | Active | null | null | null | null | null | null | null | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 |
590 | 4,263,911 | 54,417 | 1,259,832 | Active | null | null | null | null | null | null | null | CCOC(=O)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1 |
590 | 11,110,905 | 56,684 | 1,549,111 | Active | null | null | null | null | null | null | null | O=C(O)/C=C\c1ccc(O)c(O)c1 |
590 | 11,112,077 | 57,852 | 6,604,159 | Active | null | null | null | null | null | null | null | CCCN1C[C@@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21 |
590 | 11,111,684 | 57,459 | 4,838 | Active | null | null | null | null | null | null | null | O=S(=O)(O)C1CCNCC1 |
590 | 4,264,307 | 54,807 | 675,181 | Active | null | null | null | null | null | null | null | COc1ccc(OC)c(NC(=O)c2cc3ccccc3o2)c1 |
590 | 4,261,360 | 51,881 | 1,299,520 | Active | null | null | null | null | null | null | null | CC1(C)Cc2c(sc3nc(-c4cc5ccccc5o4)n(N)c(=O)c23)CO1 |
590 | 11,113,167 | 58,940 | 68,094 | Active | null | null | null | null | null | null | null | Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12 |
590 | 11,111,198 | 56,977 | 1,711,971 | Active | null | null | null | null | null | null | null | Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C\c3ccccc3)CC2)cc1 |
590 | 11,111,126 | 56,905 | 6,603,831 | Active | null | null | null | null | null | null | null | CN1CC[C@]2(C)c3cc(O)ccc3N(C)[C@@H]12 |
590 | 11,111,178 | 56,957 | 716,314 | Active | null | null | null | null | null | null | null | N[C@H](Cc1ccc(F)cc1)C(=O)O |
590 | 4,265,867 | 56,356 | 2,972,662 | Active | null | null | null | null | null | null | null | CCOc1ccc2nc(C(C)O)[nH]c2c1 |
590 | 4,264,183 | 54,685 | 2,949,928 | Active | null | null | null | null | null | null | null | O=C(c1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2)N1CCOCC1 |
590 | 11,112,071 | 57,846 | 5,311,367 | Active | null | null | null | null | null | null | null | Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O |
590 | 11,113,183 | 58,956 | 135,952 | Active | null | null | null | null | null | null | null | CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 |
590 | 11,110,775 | 56,554 | 16,231 | Active | null | null | null | null | null | null | null | NC(N)=NC(=O)c1nc(Cl)c(N)nc1N |
590 | 4,263,755 | 54,261 | 845,766 | Active | null | null | null | null | null | null | null | Cc1cc(-c2cccs2)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12 |
590 | 4,264,693 | 55,193 | 2,914,978 | Active | null | null | null | null | null | null | null | O=C(CCCOc1ccccc1)N1CCc2ccccc2C1 |
590 | 11,111,201 | 56,980 | 53,276 | Active | null | null | null | null | null | null | null | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N |
590 | 11,112,589 | 58,363 | 165,002 | Active | null | null | null | null | null | null | null | COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2 |
590 | 11,111,316 | 57,095 | 151,582 | Active | null | null | null | null | null | null | null | CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O |
590 | 11,111,681 | 57,456 | 1,853 | Active | null | null | null | null | null | null | null | O=c1[nH]c2ccccc2c2ccccc12 |
590 | 4,264,712 | 55,212 | 1,259,807 | Active | null | null | null | null | null | null | null | COc1cc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc(OC)c1OC |
590 | 11,111,271 | 57,050 | 54,686,776 | Active | null | null | null | null | null | null | null | O=c1cc(O)cc(/C=C\c2ccc(O)c(O)c2)o1 |
590 | 11,112,174 | 57,948 | 54,686,778 | Active | null | null | null | null | null | null | null | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12 |
590 | 4,264,111 | 54,615 | 2,958,276 | Active | null | null | null | null | null | null | null | O=C1CC(c2ccccc2)Cc2nc(NCc3ccco3)ncc21 |
590 | 11,112,614 | 58,388 | 26,596 | Active | null | null | null | null | null | null | null | CCCCc1ccc2nc(NC(=O)OC)[nH]c2c1 |
590 | 11,111,525 | 57,303 | 6,603,943 | Active | null | null | null | null | null | null | null | Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@]1(O)[C@@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4 |
590 | 4,264,154 | 54,656 | 1,371,669 | Active | null | null | null | null | null | null | null | Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(C)c1 |
590 | 4,261,493 | 52,014 | 2,974,300 | Active | null | null | null | null | null | null | null | CCCC(=O)NCc1nc2ccccc2n1C |
590 | 4,265,926 | 56,415 | 892,464 | Active | null | null | null | null | null | null | null | N#Cc1nc(-c2cccs2)oc1NCc1ccco1 |
590 | 4,264,333 | 54,833 | 838,737 | Active | null | null | null | null | null | null | null | O=C(Cc1ccccc1)Nc1nnc(-c2cccs2)s1 |
590 | 11,111,338 | 57,117 | 6,603,890 | Active | null | null | null | null | null | null | null | CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C\C=C3CO[C@@H]4[C@@H](O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2 |
590 | 4,264,384 | 54,884 | 1,259,370 | Active | null | null | null | null | null | null | null | COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1 |
590 | 11,112,655 | 58,428 | 929,209 | Active | null | null | null | null | null | null | null | c1ccc2c3c([nH]c2c1)[C@@H]1[C@H]2CC[C@H]([C@H]4CCCN[C@H]42)N1CC3 |
590 | 11,111,872 | 57,647 | 5,610 | Active | null | null | null | null | null | null | null | NCCc1ccc(O)cc1 |
590 | 4,264,795 | 55,293 | 2,206,868 | Active | null | null | null | null | null | null | null | O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccco1 |
590 | 11,112,241 | 58,015 | 5,280,460 | Active | null | null | null | null | null | null | null | COc1cc2ccc(=O)oc2cc1O |
590 | 11,111,499 | 57,277 | 1,263,681 | Active | null | null | null | null | null | null | null | C[C@]12CC3CC(N)(C1)C[C@@](C)(C3)C2 |
590 | 4,264,671 | 55,171 | 5,622,697 | Active | null | null | null | null | null | null | null | CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12 |
590 | 11,111,913 | 57,688 | 2,061 | Active | null | null | null | null | null | null | null | N#CC(C#N)=Cc1cc(O)c(O)c(O)c1 |
590 | 4,264,468 | 54,968 | 2,792,486 | Active | null | null | null | null | null | null | null | O=C1CCCC2=C1C(c1cccs1)n1ncnc1N2 |
590 | 11,111,884 | 57,659 | 135,481,025 | Active | null | null | null | null | null | null | null | C[C@H](O)[C@H](O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 |
590 | 11,110,750 | 56,529 | 73,314 | Active | null | null | null | null | null | null | null | CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl |
590 | 11,112,696 | 58,469 | 446,541 | Active | null | null | null | null | null | null | null | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 |
590 | 4,261,628 | 52,149 | 892,357 | Active | null | null | null | null | null | null | null | CCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1N |
590 | 11,111,442 | 57,220 | 6,603,921 | Active | null | null | null | null | null | null | null | CC[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 |
590 | 11,111,997 | 57,772 | 6,100 | Active | null | null | null | null | null | null | null | CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1 |
590 | 4,264,551 | 55,051 | 1,130,523 | Active | null | null | null | null | null | null | null | CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC2)c1O |
590 | 11,111,125 | 56,904 | 104,999 | Active | null | null | null | null | null | null | null | CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12 |
590 | 4,264,087 | 54,591 | 2,971,432 | Active | null | null | null | null | null | null | null | O=C(Nc1nnc(-c2ccncc2)s1)C1CCCO1 |
590 | 4,264,570 | 55,070 | 1,504,007 | Active | null | null | null | null | null | null | null | O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1 |