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 |
|---|---|---|---|---|---|---|
68,383,611 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1ccncn1 | Nc1nccs1 | N#Cc1ccc(Nc2nc(NCc3ccncn3)nc(Nc3nccs3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
102,044,550 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n[nH]1 | BRD4 | 0 |
53,323,583 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1ccc2c(c1)CC(=O)N2 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | sEH | 0 |
30,894,493 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1ccc(F)c(N)c1 | NCCN1CCCOCC1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCN3CCCOCC3)nc(Nc3cc(C)ccc3F)n2)cn1 | HSA | 0 |
116,812,752 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cc1ccc(Cl)c(N)c1 | COc1cc(F)ccc1Nc1nc(Nc2cc(C)ccc2Cl)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
92,291,124 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(NCCNc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1)c1cccnc1 | BRD4 | 0 |
194,629,071 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc(C(=O)N[Dy])cn2)nc(Nc2sc3c(c2C#N)CCCC3)n1 | BRD4 | 0 |
5,173,557 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc2c1OCO2 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | C#CC[C@H](Nc1nc(NCc2cccc3c2OCO3)nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)n1)C(=O)N[Dy] | BRD4 | 0 |
249,230,988 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Nc1nc(F)cc(F)n1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2ccncn2)nc(Nc2nc(F)cc(F)n2)n1)N[Dy] | BRD4 | 0 |
50,797,959 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2ncns2)n1 | BRD4 | 0 |
207,675,933 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCc2noc(C3CCOCC3)n2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | BRD4 | 0 |
228,258,141 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Nc1ccc2c(c1)OCO2 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCC5CC(=O)N(Cc6ccccc6)C5)nc(Nc5ccc6c(c5)OCO6)n4)[nH]c(=O)c3n2)cc1 | BRD4 | 0 |
93,458,628 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(Nc4cc(Cl)cnc4Cl)nc(N[C@@H](Cc4ccc(Br)cc4)C(=O)N[Dy])n3)CCCO2)cn1 | BRD4 | 0 |
249,301,744 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | NCc1ccc(F)nc1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2ccc(F)nc2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)N[Dy] | HSA | 0 |
239,512,332 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(CC1(Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)n2)CCCCC1)N[Dy] | BRD4 | 0 |
260,722,705 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1cc(C#N)cnc1N | Cn1ncc(C#N)c1N | Cc1cc(C#N)cnc1Nc1nc(Nc2c(C#N)cnn2C)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | HSA | 0 |
185,817,453 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(NCCN5C(=O)SC(=Cc6cccs6)C5=O)nc(Nc5ccc(C(=O)N[Dy])c(F)c5)n4)c3C2=O)C(=O)N1 | BRD4 | 0 |
27,635,828 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1ccc([N+](=O)[O-])c(N)n1 | NCCc1nccc(C2CC2)n1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3nc(C)ccc3[N+](=O)[O-])n2)c1 | sEH | 0 |
61,145,783 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | COc1ccc2nnc(CN)n2n1 | CCn1cc2cc(Nc3nc(NCc4nnc5ccc(OC)nn45)nc(N[C@H](CC(=O)N[Dy])c4ccccc4C)n3)ccc2n1 | sEH | 0 |
214,966,825 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NC[C@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3C)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)c(C)[nH]1 | HSA | 0 |
283,581,125 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | CC(CN)OC(C)(C)C.Cl | CSC1(CNc2nc(NCC(C)OC(C)(C)C)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)CCOCC1 | sEH | 0 |
145,750,132 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(Nc2cc(Cl)ccc2F)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | HSA | 0 |
267,884,175 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | NCC1(O)CC1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2(O)CC2)nc(Nc2ccc3c(c2)oc2ccccc23)n1)N[Dy] | BRD4 | 0 |
190,353,628 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | HSA | 0 |
162,365,932 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1cc[nH]c(=O)c1 | CC(C)(C)c1nnc(CNc2nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)nc(Nc3cc[nH]c(=O)c3)n2)s1 | HSA | 0 |
230,125,857 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1ccc([N+](=O)[O-])c(Br)c1 | COc1cc(F)ccc1Nc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
294,395,575 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(N)cccc1F | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | COc1c(F)cccc1Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | HSA | 0 |
180,392,375 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCc1ccsc1Br | O=C(N[Dy])c1cc(Nc2nc(NCCc3ccno3)nc(NCc3ccsc3Br)n2)ccc1Br | sEH | 0 |
102,018,033 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3sc4c(c3C#N)CCCC4)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
227,605,895 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)nc(Nc2cccc3ocnc23)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 0 |
188,651,705 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(Nc3cc(F)c(F)cc3C(=O)OC)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)CC1 | sEH | 0 |
76,087,918 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | NCC1(O)CC1 | O=C(N[Dy])C1(Nc2nc(NCC3(O)CC3)nc(Nc3ccc(F)cc3Cl)n2)CC1 | HSA | 0 |
268,770,410 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCCC(O)C2CCCC2)nc(NCc2ccc3scnc3c2)n1)N[Dy] | sEH | 0 |
38,293,665 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Cc1cccc(N)c1Cl | CNC(=O)C(O)CNc1nc(Nc2cccc(C)c2Cl)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
52,666,159 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)n(C(C)C)n1 | HSA | 0 |
287,453,672 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Nc1ncc(Cl)cc1Cl | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2ncc(Cl)cc2Cl)n1 | sEH | 0 |
246,920,406 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2ccc(Cl)c(C#N)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | BRD4 | 0 |
20,541,205 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(O)cc1C(F)(F)F | NCCc1nccc(C2CC2)n1 | CCC(C)C(Nc1nc(NCCc2nccc(C3CC3)n2)nc(Nc2ccc(O)cc2C(F)(F)F)n1)C(=O)N[Dy] | HSA | 0 |
72,229,981 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | CN1CC(CN)CC1=O | CSc1ccc(CNc2nc(NCC3CC(=O)N(C)C3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1C#N | HSA | 0 |
35,876,283 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1ccsc1.O=C(O)C(=O)O | Cl.NCc1cc(Br)no1 | COc1ccc(C[C@H](Nc2nc(NCc3cc(Br)no3)nc(Nc3ccsc3)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
290,283,139 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(N2CC[C@@H]2C(=O)N[Dy])n1)c1ccsc1 | HSA | 0 |
26,663,169 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ncc[nH]1 | Cc1cc(=O)oc2cc(N)ccc12 | COC(=O)CC(Nc1nc(NCc2ncc[nH]2)nc(Nc2ccc3c(C)cc(=O)oc3c2)n1)C(=O)N[Dy] | BRD4 | 0 |
188,172,508 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | COC(C)(CCN)OC | COC(C)(CCNc1nc(NCCNC(=O)c2cccnc2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1)OC | HSA | 0 |
31,198,579 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cn1nccc1CN | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ccnn3C)nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)n2)cn1 | HSA | 0 |
137,644,028 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1cc(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)ncc1Cl | sEH | 0 |
111,315,377 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1ncc[nH]c1=O | COC(=O)c1cncc(Nc2nc(Nc3ncc[nH]c3=O)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)c1 | sEH | 0 |
59,993,780 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC(CCN)S(C)=O | Cc1cccc(Nc2nc(NCCC(C)S(C)=O)nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)n2)c1C(=O)N[Dy] | sEH | 0 |
15,510,701 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COc1ccc(CN)c(C)c1OC | Nc1ccc(O)cc1C(F)(F)F | COc1ccc(CNc2nc(Nc3ccc(O)cc3C(F)(F)F)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)c(C)c1OC | sEH | 0 |
133,711,531 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | COc1c(F)cc(N)cc1F | COc1c(F)cc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)cc1F | HSA | 0 |
93,858,110 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCc1c(Br)cncc1Br | CNC(=O)c1ccc(Nc2nc(NCc3c(Br)cncc3Br)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cc1F | sEH | 0 |
263,120,691 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
226,620,605 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Nc1nc(Cl)c2cc[nH]c2n1 | C=C(Cl)CNc1nc(Nc2nc(Cl)c3cc[nH]c3n2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | sEH | 0 |
169,698,720 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | NCC1(CO)CCOC1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(NCC2(CO)CCOC2)n1 | BRD4 | 0 |
280,038,845 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)nc(N2CCC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
217,349,273 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])c1ncccc1Nc1nc(NCC(=O)N2CCCO2)nc(NCC2CC3(C2)CC3(F)F)n1 | sEH | 0 |
254,876,346 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | NCC1(CO)CC2C=CC1C2 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1)N[Dy] | BRD4 | 0 |
115,722,847 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cn1cncc1C(CN)N1CCCC1 | COc1cc(F)c(Cl)cc1Nc1nc(NCC(c2cncn2C)N2CCCC2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | HSA | 0 |
162,089,580 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1)c1ccsc1 | BRD4 | 0 |
90,060,420 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | Nc1ccc2nccn2c1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCC2(C3CC3)CCCO2)nc(Nc2ccc3nccn3c2)n1 | BRD4 | 0 |
198,571,621 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | NCC(c1cccs1)N1CCOCC1 | COc1ccccc1OCCCCNc1nc(NCC(c2cccs2)N2CCOCC2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
269,713,953 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCCNC(N)=O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)C(C)O1 | BRD4 | 0 |
99,156,553 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | CCOCCCN | CCOCCCNc1nc(Nc2cccc(NC(C)=O)n2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | HSA | 0 |
195,720,137 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Nc1nccs1 | N#Cc1cc(F)ccc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2nccs2)n1 | sEH | 0 |
293,583,498 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCc2nc(-c3ccncc3)no2)nc(NCC2(Cc3ccccc3)CC2)n1 | BRD4 | 0 |
90,402,575 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | COc1cc2c(cc1CN)OCO2 | COc1cc2c(cc1CNc1nc(Nc3ncccc3F)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n1)OCO2 | sEH | 0 |
267,651,144 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1cccc(OC(F)F)c1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2cccc(OC(F)F)c2)n1)N[Dy] | BRD4 | 0 |
22,879,843 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cl.NCC1(F)CCOC1 | C#Cc1ccc(Nc2nc(NCC3(F)CCOC3)nc(Nc3cc(OC)c(C(=O)N[Dy])cc3S(=O)(=O)CC)n2)cc1 | HSA | 0 |
14,421,953 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | COc1ccc(CN)cc1C#N.Cl | Cc1cc(C)nc(N)n1 | COc1ccc(CNc2nc(Nc3nc(C)cc(C)n3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)cc1C#N | sEH | 0 |
151,245,538 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | HSA | 0 |
180,035,778 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | Nc1nc2ccccc2o1 | COc1ccc(Nc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3nc4ccccc4o3)n2)nc1 | BRD4 | 0 |
58,450,912 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Cc1ccc(Nc2nc(NCC3(OCCO)CCS(=O)(=O)C3)nc(Nc3ccc(C#N)cc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | HSA | 0 |
119,592,477 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(Nc3cc(Br)ccn3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
26,528,184 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(O)cc(C)c1N | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | COC(=O)CC(Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2c(C)cc(O)cc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
166,923,004 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Cc1ccc([N+](=O)[O-])c(N)n1 | COc1c(F)cccc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2Cl)nc(Nc2nc(C)ccc2[N+](=O)[O-])n1 | HSA | 0 |
147,209,045 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CCn1cc2cc(Nc3nc(Nc4nc(-c5ccc(NS(C)(=O)=O)cc5)cs4)nc(Nc4c(Cl)cccc4C(=O)N[Dy])n3)ccc2n1 | sEH | 0 |
138,214,348 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)nn1 | HSA | 0 |
277,070,454 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | N#CC1=C(N)CCC1 | Cc1cc(C)c(Nc2nc(NC3=C(C#N)CCC3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
161,927,249 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(Nc3ccc4c(ccn4C)c3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
234,691,920 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1sc(N)c(C#N)c1C | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1sc(Nc2nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)nc(N3CC(C(=O)N[Dy])C3)n2)c(C#N)c1C | BRD4 | 0 |
132,394,013 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1 | sEH | 0 |
180,659,341 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccc(N4CCOCC4=O)cc3)nc(Nc3ccc(Cl)c(F)c3)n2)ccc1Br | HSA | 0 |
191,427,131 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | CCN(CCCN)S(C)(=O)=O | CCN(CCCNc1nc(NCCC2OCCc3ccccc32)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1)S(C)(=O)=O | sEH | 0 |
21,287,044 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CCCC1(F)F | Cc1nccnc1N | CCCCC(Nc1nc(NCCC2CCCC2(F)F)nc(Nc2nccnc2C)n1)C(=O)N[Dy] | HSA | 0 |
40,542,656 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cc1ccccc1-c1csc(N)n1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2c(F)ccc(F)c2OC)nc(Nc2nc(-c3ccccc3C)cs2)n1 | sEH | 0 |
33,944,064 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(=O)c1cc(F)c(F)cc1N | Cc1cc(N)n[nH]1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2cc(C)[nH]n2)nc(Nc2cc(OC)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
77,609,872 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C(CN)N2CCOCC2)cc1OC | Cc1cc(Cl)nnc1N | COc1ccc(C(CNc2nc(Nc3nnc(Cl)cc3C)nc(NC3(C(=O)N[Dy])CCCC3)n2)N2CCOCC2)cc1OC | HSA | 0 |
152,529,576 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | CN1CCN(C(=O)CCN)CC1 | C=C(C)COCCNc1nc(NCCC(=O)N2CCN(C)CC2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | BRD4 | 0 |
100,998,470 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | NC[C@@H]1CCC(=O)N1 | O=C1CC[C@@H](CNc2nc(NCCC3SCCS3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)N1 | sEH | 0 |
17,936,929 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cn[nH]c1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCc2cn[nH]c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 0 |
161,741,830 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cl.NCC1CNC(=O)C1 | O=C1CC(CNc2nc(NCc3cccc(-n4ccnn4)c3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)CN1 | HSA | 0 |
138,926,654 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | NCC1(CO)CC=CC1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCC2CCC3(CCC3)CO2)nc(NCC2(CO)CC=CC2)n1 | sEH | 0 |
83,576,755 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCCNC(=O)c3cccnc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | HSA | 0 |
67,977,774 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cnc(N)s1 | NCC12CC=CC(C1)OC2 | Cc1cnc(Nc2nc(NCC34CC=CC(C3)OC4)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
218,436,196 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Nc1cnc(Cl)nc1 | N#Cc1ccc(CNc2nc(Nc3cnc(Cl)nc3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)nc1 | HSA | 0 |
219,193,317 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1ccnc(Cl)c1 | COC(C)(CNc1nc(Nc2ccnc(Cl)c2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1)C1CC1 | BRD4 | 0 |
254,434,677 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cl.Cl.NCc1ncc[nH]1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCCC2CCCC2(F)F)nc(NCc2ncc[nH]2)n1)N[Dy] | BRD4 | 0 |
80,402,916 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Nc1cncnc1 | O=C(N[Dy])C1(Nc2nc(Nc3cncnc3)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)CCOCC1 | BRD4 | 0 |
65,443,130 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC1(CCCCN)OCCO1 | CCSCCN.Cl | CCSCCNc1nc(NCCCCC2(C)OCCO2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
35,057,567 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COC(=O)c1cscc1N.Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(=O)c1cscc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1 | sEH | 0 |
283,901,791 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)nn1 | HSA | 0 |
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