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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|
593 | 845,167 | 56,048 | 647,501 | Active | null | null | null | null | null | null | null | CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 |
593 | 4,249,390 | 18,875 | 2,794,423 | Active | null | null | null | null | null | null | null | NC1=CC(=O)c2cccc3cccc1c23 |
593 | 847,426 | 53,789 | 600,799 | Active | null | null | null | null | null | null | null | Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1 |
593 | 847,039 | 54,176 | 649,434 | Active | null | null | null | null | null | null | null | CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nccs2)c1 |
593 | 4,257,849 | 10,697 | 1,258,835 | Active | null | null | null | null | null | null | null | COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2 |
593 | 4,265,471 | 3,130 | 2,193,273 | Active | null | null | null | null | null | null | null | Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12 |
593 | 11,110,714 | 2,602 | 1,720 | Active | null | null | null | null | null | null | null | Nc1ccc2c3c(cccc13)C(=O)NC2=O |
593 | 843,741 | 57,474 | 646,043 | Active | null | null | null | null | null | null | null | Cc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1 |
593 | 848,275 | 52,940 | 650,713 | Active | null | null | null | null | null | null | null | COc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C |
593 | 11,111,116 | 2,200 | 3,108 | Active | null | null | null | null | null | null | null | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 |
593 | 4,252,380 | 16,118 | 3,245,940 | Active | null | null | null | null | null | null | null | Brc1ccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)cc1 |
593 | 842,312 | 58,903 | 644,571 | Active | null | null | null | null | null | null | null | CCCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O |
593 | 11,112,534 | 787 | 3,926 | Active | null | null | null | null | null | null | null | Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
593 | 11,112,704 | 618 | 4,939 | Active | null | null | null | null | null | null | null | CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 |
593 | 11,112,934 | 388 | 6,419,892 | Active | null | null | null | null | null | null | null | O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12 |
593 | 11,113,070 | 252 | 135,403,649 | Active | null | null | null | null | null | null | null | CC1=NCCc2c1[nH]c1cc(O)ccc21 |
593 | 11,113,286 | 36 | 14,987 | Active | null | null | null | null | null | null | null | CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21 |
593 | 11,112,811 | 511 | 3,698 | Active | null | null | null | null | null | null | null | Nc1cc(-c2ccncc2)c[nH]c1=O |
593 | 843,145 | 58,070 | 645,423 | Active | null | null | null | null | null | null | null | CCN(CC)c1ccc2cc(C(=O)Nc3cccnc3N3CCOCC3)c(=O)oc2c1 |
593 | 844,459 | 56,756 | 135,450,624 | Active | null | null | null | null | null | null | null | COc1ccccc1NC(=O)c1cc2ccc(O)cc2o/c1=N\O |
594 | 4,254,374 | 44,953 | 72,685 | Active | null | null | null | null | null | null | null | CC1=c2c(oc3cc(O)c(Nc4c(C)cc(O)cc4O)c(C)c23)=CC(=O)/C1=N\c1c(C)cc(O)cc1O |
594 | 846,370 | 4,250 | 5,309,506 | Active | null | null | null | null | null | null | null | Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1 |
594 | 858,141 | 14,227 | 659,498 | Active | null | null | null | null | null | null | null | CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1 |
594 | 850,124 | 8,004 | 652,631 | Active | null | null | null | null | null | null | null | COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(O)CC3)c(=O)[nH]c2c1 |
594 | 4,257,849 | 48,398 | 1,258,835 | Active | null | null | null | null | null | null | null | COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2 |
594 | 858,057 | 14,143 | 659,413 | Active | null | null | null | null | null | null | null | O=C1c2ccccc2-c2onc3ccc(NCc4ccco4)c1c23 |
594 | 11,112,934 | 58,707 | 6,419,892 | Active | null | null | null | null | null | null | null | O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12 |
594 | 852,623 | 10,503 | 3,098,234 | Active | null | null | null | null | null | null | null | CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)OC1=S |
594 | 853,401 | 11,281 | 656,056 | Active | null | null | null | null | null | null | null | O=C(Nc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccccc3s2)C1 |
594 | 3,713,635 | 24,672 | 2,377,519 | Active | null | null | null | null | null | null | null | CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1 |
594 | 3,716,574 | 27,608 | 2,999,671 | Active | null | null | null | null | null | null | null | CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21 |
594 | 11,112,689 | 58,462 | 6,604,373 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
594 | 862,610 | 18,596 | 663,844 | Active | null | null | null | null | null | null | null | O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23 |
594 | 4,254,404 | 44,983 | 461,805 | Active | null | null | null | null | null | null | null | N[C@H](Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O |
594 | 4,254,230 | 44,810 | 428,781 | Active | null | null | null | null | null | null | null | CN(C)CCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O |
594 | 4,253,659 | 44,242 | 274,104 | Active | null | null | null | null | null | null | null | O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21 |
594 | 4,253,737 | 44,320 | 278,672 | Active | null | null | null | null | null | null | null | O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Nc3ccc(S(=O)(=O)O)cc3)c21 |
594 | 4,253,824 | 44,407 | 9,595,220 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 |
594 | 3,713,109 | 24,146 | 2,306,089 | Active | null | null | null | null | null | null | null | CN1/C(=C\P(=O)(N(C)C)N(C)C)C(C)(C)c2ccccc21 |
594 | 4,250,548 | 41,286 | 712,714 | Active | null | null | null | null | null | null | null | CCNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2 |
594 | 3,716,567 | 27,601 | 2,123,860 | Active | null | null | null | null | null | null | null | CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21 |
594 | 848,038 | 5,918 | 650,462 | Active | null | null | null | null | null | null | null | Cn1c(=O)c(NCCO)c2c3c(cccc31)C(=O)c1ccccc1-2 |
594 | 4,265,299 | 55,795 | 2,906,351 | Active | null | null | null | null | null | null | null | CN1C(=O)C(Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O |
594 | 4,263,041 | 53,551 | 1,247,498 | Active | null | null | null | null | null | null | null | CCOc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12 |
594 | 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 |
594 | 11,112,702 | 58,475 | 6,604,382 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
594 | 3,714,323 | 25,358 | 6,602,956 | Active | null | null | null | null | null | null | null | CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21 |
594 | 855,543 | 11,638 | 62,770 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
594 | 855,944 | 12,030 | 443,939 | Active | null | null | null | null | null | null | null | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
594 | 4,252,983 | 43,570 | 13,399 | Active | null | null | null | null | null | null | null | Nc1n[nH]c2ccccc12 |
594 | 3,712,357 | 23,396 | 2,079,240 | Active | null | null | null | null | null | null | null | Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1 |
594 | 4,254,612 | 45,187 | 870,979 | Active | null | null | null | null | null | null | null | O=S(=O)(Cc1ccccc1)N1CCc2ccccc21 |