id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
187,694,931 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(NCC4(CS(C)(=O)=O)CCOCC4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)n[nH]c2C1(C)C | BRD4 | 1 |
165,380,563 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])nc(Nc3cc4cccnc4c4ncccc34)n2)c1 | HSA | 1 |
81,988,751 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | COC1(C(F)(F)CN)CCOCC1.Cl | COc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(F)(F)C3(OC)CCOCC3)n2)c1F | sEH | 1 |
82,668,056 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | NCC1(Cc2ccccc2)CC1 | O=C1OCc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4(Cc5ccccc5)CC4)n3)ccc21 | sEH | 1 |
155,604,886 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)s1 | HSA | 1 |
183,540,148 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1)c1c(Cl)cccc1Cl | HSA | 1 |
83,811,908 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cnc(Br)cn3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)CC1 | sEH | 1 |
82,920,980 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cn1ccc(N)n1 | CCOc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccn(C)n3)n2)ccn1 | sEH | 1 |
82,301,846 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
166,802,116 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCC1CCC2CC2C1 | CCOC(=O)c1ncccc1Nc1nc(NCC2CCC3CC3C2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
83,430,620 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1F | sEH | 1 |
82,669,778 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])C1CCC(CNc2nc(NCC3OCCc4ccsc43)nc(Nc3ccc4c(c3)OCCCO4)n2)CC1 | sEH | 1 |
213,327,837 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cccc(F)c3C(=O)N[Dy])n2)cc1)c1ccco1 | BRD4 | 1 |
82,034,633 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | NCc1cnn(Cc2ccccc2)c1 | CSc1ccc(CNc2nc(NCc3cnn(Cc4ccccc4)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
218,560,254 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCc3cscc3C(F)(F)F)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)n[nH]1 | BRD4 | 1 |
73,038,395 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1nc(-c2ccccc2Cl)cs1 | CC(C)(CCC#N)CNc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 1 |
82,779,413 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | CS(=O)(=O)c1cccc(N)c1 | CS(=O)(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncccc3F)n2)c1 | sEH | 1 |
273,036,547 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cc1ccncc1N | Cc1ccncc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 1 |
52,953,376 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Nc1nc2c(s1)COCC2 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cnoc2C2CC2)nc(Nc2nc3c(s2)COCC3)n1 | HSA | 1 |
209,362,351 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1ncnc2[nH]cnc12 | COC(=O)c1cc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3ncnc4[nH]cnc34)n2)ccc1F | HSA | 1 |
187,665,676 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1ccc2cn[nH]c2c1 | COc1ccc(O)c(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc4cn[nH]c4c3)n2)c1 | HSA | 1 |
210,297,424 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(C(C)(C)C#N)cc4)nc(Nc4cccc(C(=O)N[Dy])c4C(=O)O)n3)ccc2[nH]1 | HSA | 1 |
184,630,457 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1)NCCN1CCOCC1 | sEH | 1 |
96,331,934 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC3(c4ccncc4)CC3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,727,822 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnc(Cl)nc2)n1 | sEH | 1 |
117,061,561 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
65,879,354 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2cc(Br)ccn2n1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cncc(F)c3)nc(Nc3nc4cc(Br)ccn4n3)n2)cc1 | sEH | 1 |
83,037,824 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | NCC(c1cccs1)N1CCOCC1 | COc1cc(CNc2nc(NCC(c3cccs3)N3CCOCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Br)cn1 | sEH | 1 |
116,134,350 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4cnoc4C4CC4)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
254,473,088 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCC23CC4CC(CC(C4)C2)C3)n1)N[Dy] | sEH | 1 |
285,973,995 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2ccc(=O)n(C)c2)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
274,620,189 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CC1(CCCCN)OCCO1 | NCc1ccc(CN2CCCC2=O)cc1 | CC1(CCCCNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)OCCO1 | BRD4 | 1 |
98,540,981 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cc5n(n4)CCCO5)nc(N[C@@H](Cc4ccc(F)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
17,571,735 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCc3cccnc3N(C)C)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc(Cl)n1 | BRD4 | 1 |
212,723,095 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | CC(=O)c1ccc(N)c(F)c1 | COc1ccc(O)c(Nc2nc(Nc3ccc(C(C)=O)cc3F)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)c1 | HSA | 1 |
82,009,601 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COc1ncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)cn1 | sEH | 1 |
83,013,869 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COC1(OC)CC(CNc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
82,105,616 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cc1ccc(O)c(CNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
152,097,674 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc(-c2ccco2)n[nH]1 | Nc1cncc(F)c1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
182,226,160 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4ccc(C(=O)N[Dy])c(C(=O)O)c4)nc(Nc4nnc(-c5ccccc5OC)s4)n3)sc2c1 | HSA | 1 |
17,927,410 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1cc(C(F)F)c(CN)n1 | CC(C)CC(Nc1nc(NCc2nn(C)cc2C(F)F)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | HSA | 1 |
82,565,603 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | CNC(=O)C(O)CN.Cl | CNC(=O)C(O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)cnc2Cl)n1 | sEH | 1 |
51,702,122 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1cc(C)c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
214,537,004 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(Nc3cccc(I)c3C(=O)N[Dy])nc(Nc3cccc4ocnc34)n2)c1 | sEH | 1 |
83,399,543 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
18,006,102 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCOCC12CCCC2 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCC3CCOCC34CCCC4)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 1 |
83,346,542 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(F)CCCCC3)nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)n2)CC1 | sEH | 1 |
82,030,505 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Cn1ncc(C#N)c1N | CSSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2c(C#N)cnn2C)n1 | sEH | 1 |
81,819,743 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | CCOC(=O)c1cncnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | sEH | 1 |
259,602,813 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CS(=O)(=O)c1ccc(N)cc1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)nc1C(C)C | BRD4 | 1 |
35,371,021 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.Cl.NCc1cncc(F)c1 | NCCc1ncc(Br)s1 | COc1ccc(C[C@H](Nc2nc(NCCc3ncc(Br)s3)nc(NCc3cncc(F)c3)n2)C(=O)N[Dy])cc1OC | HSA | 1 |
51,086,694 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | NCc1nccs1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2nccs2)nc(Nc2ccc3ncccc3c2)n1 | BRD4 | 1 |
54,589,136 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2cc(Br)ccn2n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | sEH | 1 |
227,331,324 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NC/C=C/Br)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1)NCc1ccncc1 | BRD4 | 1 |
155,444,440 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCC2(O)CCCC2)nc(Nc2ncnc(Cl)c2Cl)n1 | HSA | 1 |
82,388,630 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | sEH | 1 |
8,503,830 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2cc(Br)ccn2n1 | C=CCC[C@@H](Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
17,108,003 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Nc1nccc(-c2cccnc2)n1 | CC(C)(C)OCC(Nc1nc(NCCC2CSC2)nc(Nc2nccc(-c3cccnc3)n2)n1)C(=O)N[Dy] | sEH | 1 |
53,149,432 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Nc1nc2cccc(Br)n2n1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(Nc2nc3cccc(Br)n3n2)n1 | HSA | 1 |
252,221,141 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1cc2cccnc2c2ncccc12 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc3cccnc3c3ncccc23)n1)N[Dy] | sEH | 1 |
73,988,935 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.NCc1ccnc(C(N)=O)c1 | NC(=O)c1cc(CNc2nc(Nc3cccc4cnccc34)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)ccn1 | HSA | 1 |
81,993,161 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.Cl.NCc1ncccc1F | COc1ccccc1OCCCCNc1nc(NCc2ncccc2F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
164,480,126 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)c1 | sEH | 1 |
146,287,581 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cc1ccsc1CN | COc1ncccc1Nc1nc(NCc2sccc2C)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
293,434,128 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Br.NCc1cccc(Br)n1 | Cc1cc(Nc2nc(NCc3cccc(Br)n3)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
50,390,874 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Cl.NCCC(=O)NCc1ccccc1 | COc1ccc(OC)c(Nc2nc(NCCC(=O)NCc3ccccc3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)c1 | BRD4 | 1 |
19,166,615 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | sEH | 1 |
82,967,471 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | COc1ccc(OC)c(N)c1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(OC)ccc2OC)n1 | sEH | 1 |
29,264,797 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cn1nccc1N | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2ccnn2C)n1 | HSA | 1 |
81,708,962 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cl.NCC1CC2CC1C1CC21 | C#CCOc1cccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC4CC3C3CC43)n2)c1 | sEH | 1 |
4,982,189 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | C#CC[C@H](Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1)C(=O)N[Dy] | sEH | 1 |
93,730,001 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c1C | sEH | 1 |
246,983,480 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc2ncoc2c1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCC2CSC2)nc(Nc2ccc3ncoc3c2)n1)N[Dy] | sEH | 1 |
203,162,341 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1cncc(F)c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2ncc[nH]2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
109,450,876 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nccnc1Cl | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2cncc(F)c2)nc(Nc2nccnc2Cl)n1 | HSA | 1 |
82,411,277 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | N#Cc1cc(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
130,870,090 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ncccc4N(C)C)nc(N[C@H]4CC[C@@H](C(=O)N[Dy])C4)n3)ccc2[nH]1 | HSA | 1 |
20,960,295 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(Cl)c(N)c1.Cl | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCCCC(Nc1nc(NCCC2C(=O)N(Cc3ccccc3C)N=C2CC)nc(Nc2cc(OC)ccc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
218,022,327 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | NCC1(Cc2ccccc2)CC1 | CCOc1cc(Nc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)ccn1 | BRD4 | 1 |
83,707,187 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1cnccn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cnccn3)nc(Nc3ccc(F)cc3Cl)n2)CC1 | sEH | 1 |
82,100,117 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C)nc3Cl)n2)c1 | sEH | 1 |
122,250,642 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | NCc1cc2c(s1)CCSC2 | COc1c(F)cccc1Nc1nc(NCc2cc3c(s2)CCSC3)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,162,172 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | N#Cc1ccc(N)cc1C(F)(F)F | Cc1sc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)c(C(F)(F)F)c3)n2)c(C#N)c1C | sEH | 1 |
173,457,900 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCC1CSCCN1Cc1ccccc1 | COc1c(F)cc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
90,207,539 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc4cccnc4c4ncccc34)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)o1 | sEH | 1 |
235,557,264 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2cc(F)c(OC)c(F)c2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
195,672,688 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCCCCF | O=C(N[Dy])c1ccc(Nc2nc(NCCCCF)nc(NCc3cnc4n3CCOC4)n2)cn1 | HSA | 1 |
44,548,855 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2nccnc2c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5nccnc5c4)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc4ccccc4)n3)ccc2[nH]1 | HSA | 1 |
61,180,899 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1cnc(Cl)nc1 | CNC(=O)c1ccc(Nc2nc(Nc3cnc(Cl)nc3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1F | BRD4 | 1 |
83,208,935 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c(C)ccnc3Cl)n2)s1 | sEH | 1 |
220,548,502 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cncc(F)c1 | O=C(N[Dy])c1cncc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cncc(F)c3)n2)n1 | HSA | 1 |
257,580,875 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cn1nccc1N | Cn1nccc1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | sEH | 1 |
62,374,678 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1cc(Cl)ncn1 | COc1ccc(O)c(Nc2nc(Nc3cc(Cl)ncn3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c1 | HSA | 1 |
127,721,109 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COc1nc(C)ccc1CN | COc1ccc(CNc2nc(NCc3ccc(C)nc3OC)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
18,038,694 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1CCCS1(=O)=O | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCCN3CCCS3(=O)=O)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
21,548,415 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(F)c(Cl)c1 | CCOC(=O)c1coc(N)n1 | CCCCC(Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2nc(C(=O)OCC)co2)n1)C(=O)N[Dy] | BRD4 | 1 |
16,535,468 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | Cl.NCCC(=O)NCc1ccccc1 | COC(=O)c1cncc(Nc2nc(NCCC(=O)NCc3ccccc3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | sEH | 1 |
42,391,832 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cccc2cnccc12 | Cl.NCc1nnc2ncccn12 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nnc4ncccn34)nc(Nc3cccc4cnccc34)n2)c1 | sEH | 1 |
16,816,822 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCCN1CCNC(=O)C1 | Nc1nc(Cl)c2[nH]cnc2n1 | CC(C)(C)OCC(Nc1nc(NCCCN2CCNC(=O)C2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)C(=O)N[Dy] | HSA | 1 |
192,058,795 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.