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 |
|---|---|---|---|---|---|---|
274,617,143 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CC1(C)NC(=O)N(CCCN)C1=O.Cl | NCCC(=O)NCc1ccncc1 | CC1(C)NC(=O)N(CCCNc2nc(NCCC(=O)NCc3ccncc3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)C1=O | sEH | 0 |
244,809,014 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCCCCN4CCCC4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)cn2)CC1 | sEH | 0 |
180,457,597 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | Nc1cc(F)cc(F)c1 | Cn1ncc2cc(Nc3nc(Nc4cc(F)cc(F)c4)nc(Nc4ccc(Br)c(C(=O)N[Dy])c4)n3)ccc21 | HSA | 0 |
192,730,397 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n2)c(O)c1 | sEH | 0 |
208,240,393 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Cl.NCCn1cnc2sccc2c1=O | CN1CC2(CCC1CNc1nc(NCCn3cnc4sccc4c3=O)nc(Nc3cccc(Br)c3C(=O)N[Dy])n1)CC2 | HSA | 0 |
124,252,599 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | CC(CN)S(N)(=O)=O.Cl | CC(CNc1nc(NCC(C)S(N)(=O)=O)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)S(N)(=O)=O | BRD4 | 0 |
84,827,520 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | COC(=O)c1cnc(N)cn1 | COC(=O)c1cnc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)cn1 | BRD4 | 0 |
208,967,758 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ncccc1N | COc1ncccc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | HSA | 0 |
129,395,668 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)n1 | HSA | 0 |
199,927,616 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCC2(F)CCCCC2)nc(Nc2nc3cc(Br)ccn3n2)n1 | sEH | 0 |
67,796,483 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cc(F)ccc1N | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | COc1cc(F)ccc1Nc1nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | sEH | 0 |
253,505,564 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(NCC23CCCC(CO2)C3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | sEH | 0 |
13,992,279 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1Cl | BRD4 | 0 |
70,533,247 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1cc(=O)c(O)co1 | Nc1cccc2[nH]ccc12 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cc(=O)c(O)co3)nc(Nc3cccc4[nH]ccc34)n2)c1 | HSA | 0 |
25,578,605 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1n[nH]c2c(F)c(F)ccc12 | CN(c1nc(NCc2nccn2-c2ccccc2)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | sEH | 0 |
22,948,686 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1nc2ccc(Cl)cc2o1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCC2OCCC2(C)C)nc(Nc2nc3ccc(Cl)cc3o2)n1 | BRD4 | 0 |
231,520,839 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | NCc1cccs1 | O=C(N[Dy])c1cnc(Nc2nc(NCc3cccs3)nc(NCC3(F)CCOC3)n2)s1 | BRD4 | 0 |
226,298,185 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCCC4CN(c5ncnc6[nH]ncc56)c5ccccc54)nc(NCCN4CCC5(C4)OCCO5)n3)nc2c1 | HSA | 0 |
279,600,882 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | N#CC1=C(N)CCC1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NC2=C(C#N)CCC2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
158,130,142 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | Nc1cc[nH]c(=O)n1 | CN1CCN(Cc2ccccc2Nc2nc(Nc3cc[nH]c(=O)n3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
92,703,586 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | CCOC(=O)c1cccnc1Nc1nc(NCC(O)c2ccc(Cl)s2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | HSA | 0 |
210,619,476 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | NCCc1ccncc1F | Cc1cc(C)nc(Nc2nc(NCCc3ccncc3F)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)n1 | BRD4 | 0 |
39,570,392 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Nc1nccc(Cl)n1 | COc1cccc(Nc2nc(NCc3cc(C)nc(Cl)c3)nc(Nc3nccc(Cl)n3)n2)c1C(=O)N[Dy] | sEH | 0 |
194,709,360 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | Nc1nc[nH]n1 | O=C(N[Dy])c1ccc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(Nc3nc[nH]n3)n2)nc1 | BRD4 | 0 |
132,797,532 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2cccc(-n3cncn3)c2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
44,890,697 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Cc1cc2cc(CN)ccc2[nH]1 | COCOCCCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | sEH | 0 |
226,070,818 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | CC(CN)N1CCC1 | CC(CNc1nc(NCC2(F)CCCCC2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1)N1CCC1 | HSA | 0 |
249,023,249 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1ncnc(=O)[nH]1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2ncnc(=O)[nH]2)n1)N[Dy] | sEH | 0 |
104,044,884 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(NCC(F)(F)CC3CC3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)O1 | BRD4 | 0 |
63,012,749 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1ccc(F)cc1Cl | NCCc1ncc(Br)s1 | Cn1cc(C[C@@H](Nc2nc(NCCc3ncc(Br)s3)nc(Nc3ccc(F)cc3Cl)n2)C(=O)N[Dy])c2ccccc21 | sEH | 0 |
276,858,293 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1cccc(OC(F)F)c1 | CCSCCNc1nc(Nc2cccc(OC(F)F)c2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | sEH | 0 |
200,541,920 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCCN2CCC(C)(F)C2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | sEH | 0 |
226,444,242 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCC45CC6CC(CC(C6)C4)C5)nc(Nc4ccc(N5CCCC5=O)cc4)n3)nc2c1 | BRD4 | 0 |
290,254,992 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1ccnc(Cl)c1 | Cc1sc(CCNc2nc(Nc3ccnc(Cl)c3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)nc1-c1ccccc1 | BRD4 | 0 |
229,409,584 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)C1CCOCC1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCCS(=O)(=O)C2CCOCC2)n1 | HSA | 0 |
97,106,675 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Br.NCc1cccc(Br)n1 | CN1CC2(CCC1CNc1nc(NCc3cccc(Br)n3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n1)CC2 | sEH | 0 |
35,013,407 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CN1CCN(C(=O)CN)CC1 | Cc1ccc(CN)nc1C.Cl.Cl | COc1ccc(C[C@H](Nc2nc(NCC(=O)N3CCN(C)CC3)nc(NCc3ccc(C)c(C)n3)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
264,759,943 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cl.Cl.NCC1CCN(C(N)=O)C1 | CC(=O)SCCNc1nc(NCC2CCN(C(N)=O)C2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 0 |
4,731,398 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ncc1Cl | COC1(CN)CCOC1.Cl | C#CC[C@H](Nc1nc(NCC2(OC)CCOC2)nc(Nc2cc(C)c(Cl)cn2)n1)C(=O)N[Dy] | sEH | 0 |
223,395,862 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | NCc1cc2c(s1)CCSC2 | CC(CNc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1)OC(C)(C)C | HSA | 0 |
216,881,625 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCCCC3(C)OCCO3)nc(Nc3cccnc3C(=O)N[Dy])n2)n[nH]1 | BRD4 | 0 |
17,675,265 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(CN)c2ccccc2n1 | Nc1ccc(N2CCOCC2=O)cc1 | COc1cc(CNc2nc(Nc3ccc(N4CCOCC4=O)cc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c2ccccc2n1 | BRD4 | 0 |
34,449,201 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1noc2ccc(F)cc12 | Nc1nc(Br)cn2ccnc12 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3nc(Br)cn4ccnc34)n2)c1 | BRD4 | 0 |
286,332,077 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | Nc1nc2ccccc2s1 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(Nc2ccc(Br)c(F)n2)nc(Nc2nc3ccccc3s2)n1 | sEH | 0 |
134,468,732 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(NCC4CCNC(=O)C4)nc(Nc4c(Br)cc(F)cc4C(=O)N[Dy])n3)c2)CC1 | sEH | 0 |
179,542,804 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | HSA | 0 |
62,780,152 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.Nc1ccc2cccnc2c1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3ccc4cccnc4c3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)nc1C | HSA | 0 |
118,835,753 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCC(CC)(CC)OC)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | sEH | 0 |
135,821,980 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NCC3(CO)CC4C=CC3C4)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)cc1Cl | HSA | 0 |
148,076,119 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3cccnc3F)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)sn1 | HSA | 0 |
218,806,720 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Nc1nnc(S)s1 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(Nc3nnc(S)s3)n2)ccn1 | HSA | 0 |
173,644,848 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | NCCC(=O)NCc1ccncc1 | Cc1cn(-c2cc(Nc3nc(NCCC(=O)NCc4ccncc4)nc(Nc4cc(F)c(F)cc4C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
41,251,018 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)cc1 | HSA | 0 |
260,979,290 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(C[C@@H](Nc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)c1cccs1)N[Dy] | sEH | 0 |
288,681,919 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2ncc(F)cn2)n1 | HSA | 0 |
84,946,740 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | N#Cc1cc(F)ccc1N | N#Cc1cc(F)ccc1Nc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | BRD4 | 0 |
247,492,934 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2ccc(C(=O)OC)c(OC)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | sEH | 0 |
90,540,459 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | NCc1cn2cc(Cl)ccc2n1 | CCON(C)C(=O)CNc1nc(NCc2cn3cc(Cl)ccc3n2)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | BRD4 | 0 |
246,810,136 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(NCCCCF)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)n1 | HSA | 0 |
75,963,217 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Nc1cc(F)c(F)c(F)c1 | O=C(N[Dy])C1(Nc2nc(NCCc3coc4ccccc34)nc(Nc3cc(F)c(F)c(F)c3)n2)CC1 | HSA | 0 |
209,002,226 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2ccc(F)cc2CO)n1 | sEH | 0 |
263,854,900 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | NCc1ccc(NC(=O)c2ccco2)cc1 | COC(C)(CNc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1)C1CC1 | HSA | 0 |
266,657,565 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCc3cccs3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)n[nH]1 | BRD4 | 0 |
243,353,886 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | CC(CCN)S(C)=O | Cc1ccccc1-c1csc(Nc2nc(NCCC(C)S(C)=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | BRD4 | 0 |
202,352,027 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1nc[nH]n1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(Nc2nc[nH]n2)n1 | sEH | 0 |
173,382,624 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | CN1CCN(Cc2ccc(Nc3nc(NC[C@@H]4CCO[C@H]4c4ccnn4C)nc(Nc4cc(F)c(F)cc4C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | BRD4 | 0 |
236,642,623 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COCc1ccc(N)cc1 | Cl.NCC1CCC2(CCC2)CO1 | COCc1ccc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1 | HSA | 0 |
288,990,559 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCc2c(F)cccc2OC)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
87,494,492 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
220,962,952 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc(-n4cncn4)cc3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)s1 | HSA | 0 |
78,387,589 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4nc(-c5cccc([N+](=O)[O-])c5)cs4)nc(NC4(C(=O)N[Dy])CCCC4)n3)n2)cc1 | HSA | 0 |
173,569,947 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
178,061,685 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCCN2CCS(=O)CC2)nc(Nc2cn3nc(Cl)ccc3n2)n1 | BRD4 | 0 |
108,316,698 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2CCN(C(N)=O)C2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
75,002,383 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1cccnc1Cl | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2ccc(F)cn2)nc(Nc2cccnc2Cl)n1 | HSA | 0 |
30,922,596 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Nc1c(O)ncnc1O | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)nc(Nc3c(O)ncnc3O)n2)cn1 | BRD4 | 0 |
75,157,364 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | NCCC1OCCc2ccccc21 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCC2OCCc3ccccc32)nc(Nc2ncccc2CO)n1 | sEH | 0 |
122,016,890 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | C#Cc1ccc(Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1 | sEH | 0 |
46,704,965 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | CN(CCN)C1CCOCC1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCCN(C)C2CCOCC2)nc(Nc2ccc3[nH]ncc3c2)n1 | sEH | 0 |
96,815,397 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)CCN1 | BRD4 | 0 |
15,849,799 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.NCCCNC(=O)C1CCC1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCCNC(=O)C3CCC3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)o1 | HSA | 0 |
35,712,106 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1cc(Cl)c(F)c(Cl)c1 | CC(CN)Oc1ccc(Cl)cc1 | COc1ccc(C[C@H](Nc2nc(NCC(C)Oc3ccc(Cl)cc3)nc(Nc3cc(Cl)c(F)c(Cl)c3)n2)C(=O)N[Dy])cc1OC | HSA | 0 |
150,505,868 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1nc2cccc(Br)n2n1 | CN1CCO[C@@H](CNc2nc(Nc3nc4cccc(Br)n4n3)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | sEH | 0 |
251,807,476 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCc3cccnc3N(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)sc1C | HSA | 0 |
275,112,464 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.NCC1CCC2(CCC2)CO1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(C[C@H](Nc1nc(NCCn2cc(C3CC3)nn2)nc(NCC2CCC3(CCC3)CO2)n1)c1cccc(Cl)c1Cl)N[Dy] | sEH | 0 |
238,208,763 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | N#Cc1cc(N)ccc1Cl | NCCN1CCCOCC1 | N#Cc1cc(Nc2nc(NCCN3CCCOCC3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)ccc1Cl | BRD4 | 0 |
15,669,340 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cc1ccncc1N | Nc1cc(F)cc(F)c1 | Cc1ccncc1Nc1nc(Nc2cc(F)cc(F)c2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
28,340,453 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | CCSc1ccc(CN)cc1 | C=CCOCCNc1nc(NCc2ccc(SCC)cc2)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | sEH | 0 |
135,404,412 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | Nc1cc(=O)[nH]c(=S)[nH]1 | CS(=O)(=O)c1cccc(Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
16,239,443 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1cccc2[nH]ccc12 | Nc1ccc2cc(Br)ccc2c1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(Nc3ccc4cc(Br)ccc4c3)nc(Nc3cccc4[nH]ccc34)n2)[C@H](C(=O)N[Dy])C1 | sEH | 0 |
189,520,460 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | sEH | 0 |
15,394,777 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | CN(CC(F)(F)F)C(=O)CN.Cl | Cn1ccc(N)n1 | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2ccn(C)n2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
91,002,861 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCC=C(Cl)Cl)nc(NCCCCN2C(=O)c3ccccc3C2=O)n1 | BRD4 | 0 |
104,774,369 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | NCC1CCC(F)(F)CC1 | COC(=O)c1cccc(Nc2nc(NCC3CCC(F)(F)CC3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)n1 | sEH | 0 |
212,249,599 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Nc1ncc(Cl)cc1Cl | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(Nc2ccc(-n3cncn3)cc2)nc(Nc2ncc(Cl)cc2Cl)n1 | HSA | 0 |
172,856,998 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | NCC1CCCCC(F)(F)C1 | N#Cc1ncc(Nc2nc(NCC3CCCCC(F)(F)C3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
197,683,676 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)n1 | sEH | 0 |
87,214,532 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | CC(O)(CNc1nc(NCc2cc(Br)cc3cccnc23)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1)CN1CCOCC1 | sEH | 0 |
99,629,391 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCc2cc(Br)cc3cccnc23)nc(Nc2cc(O)ccn2)n1 | BRD4 | 0 |
144,333,351 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCc4n[nH]c(=O)n4C)nc(Nc4c(Cl)c(Cl)nc(C(=O)N[Dy])c4Cl)n3)CC(=O)N2C)cnn1C | BRD4 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.