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 |
|---|---|---|---|---|---|---|
187,321,152 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])c1ccc(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(Nc3cnc(Cl)cc3Cl)n2)cc1[N+](=O)[O-] | BRD4 | 0 |
17,320,992 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc(CN2CCCCC2)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | CC(C)(C)OCC(Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2cccc(CN3CCCCC3)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
278,801,550 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc2[nH]ccc12 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3cccc4[nH]ccc34)n2)n1 | BRD4 | 0 |
234,856,012 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCCOCC(F)F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCOCC(F)F)nc(N4CC(C(=O)N[Dy])C4)n3)ccc2[nH]1 | HSA | 0 |
228,193,445 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1ccccc1-c1nnn[nH]1 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCc5cc6n(n5)CCCO6)nc(Nc5ccccc5-c5nnn[nH]5)n4)[nH]c(=O)c3n2)cc1 | sEH | 0 |
208,627,690 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Nc1ccc(F)c(Cl)c1 | N#CC1(NC(=O)CNc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)CC1 | HSA | 0 |
291,180,467 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1ccc(O)cc1C(F)(F)F | COc1cnc(CNc2nc(Nc3ccc(O)cc3C(F)(F)F)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
33,140,066 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.N=C(N)CCCN | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NC(=N)CCCN)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1 | sEH | 0 |
12,928,448 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])cn1 | NCC1(Cc2ccccc2)CC1 | CC(C)(C)OC(=O)CC(Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2ccc([N+](=O)[O-])cn2)n1)C(=O)N[Dy] | sEH | 0 |
80,456,520 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.NCc1ccc[nH]c1=O | O=C(N[Dy])C1(Nc2nc(NCc3ccc[nH]c3=O)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)CCOCC1 | BRD4 | 0 |
24,172,450 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COC(C)(CN)C1CC1 | Cl.Cl.NCC#Cc1cccnc1 | CCc1cccc(Nc2nc(NCC#Cc3cccnc3)nc(NCC(C)(OC)C3CC3)n2)c1C(=O)N[Dy] | HSA | 0 |
256,616,588 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.NCCCCF | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(NCCCCF)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)C1 | sEH | 0 |
270,405,538 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cn1c(=O)cc(N)[nH]c1=O | COC1(OC)CC(CNc2nc(Nc3cc(=O)n(C)c(=O)[nH]3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)C1 | HSA | 0 |
119,206,411 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(CNc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1)Nc1nccs1 | HSA | 0 |
108,575,772 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | NCC1CN2CCN1CC2 | O=C1CSC(Nc2nc(NCC3CN4CCN3CC4)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)=N1 | BRD4 | 0 |
134,513,226 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
167,106,461 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Nc1ccc(Cl)nc1Cl | Cc1cn(-c2cc(Nc3nc(Nc4cc(C(=O)N[Dy])ccc4Cl)nc(Nc4ccc(Cl)nc4Cl)n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
145,107,447 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Nc1nccc(=O)[nH]1 | COC(CNc1nc(Nc2nccc(=O)[nH]2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1)CC(N)=O | BRD4 | 0 |
288,258,407 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(NC[C@@H]4CCO[C@@H]4c4nc(C5CC5)no4)nc(N4C5CCCCC5C[C@@H]4C(=O)N[Dy])n3)cc21 | sEH | 0 |
98,893,206 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc(Br)ccc3CO)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)o1 | BRD4 | 0 |
266,439,966 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1)N[Dy] | BRD4 | 0 |
26,134,400 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1nccnc1Cl | Nc1n[nH]c2c(F)c(F)ccc12 | CN(c1nc(Nc2nccnc2Cl)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | sEH | 0 |
259,247,954 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1nc(F)cc(F)n1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2nc(F)cc(F)n2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | sEH | 0 |
45,790,705 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Nc1c(F)cccc1F | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nc(Nc2c(F)cccc2F)n1 | HSA | 0 |
206,457,559 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(CNc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)NCc1ccncc1 | HSA | 0 |
139,028,766 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CS(=O)(=O)c1cccc(N)c1 | CS(=O)(=O)c1cccc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)c1 | BRD4 | 0 |
194,861,059 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(Nc3ccc(O)cn3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)n[nH]1 | HSA | 0 |
243,568,134 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Cl.NCc1noc2ccc(F)cc12 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCc2noc3ccc(F)cc23)n1)N[Dy] | BRD4 | 0 |
6,561,922 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)c1cccc(N)c1 | Cl.Cl.NCc1ccncc1C(F)(F)F | C=CCC(Nc1nc(NCc2ccncc2C(F)(F)F)nc(Nc2cccc(C(C)=O)c2)n1)C(=O)N[Dy] | HSA | 0 |
66,063,351 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cn1ncc2cc(N)ccc21 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ccc3c(cnn3C)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 0 |
107,627,745 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | NCc1cccnc1OC(F)F | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2cc(F)c(F)c(F)c2)n1 | BRD4 | 0 |
211,505,660 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CN1C(=O)Cc2cc(CNc3nc(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)nc(Nc4cccc(Cl)c4C(=O)N[Dy])n3)ccc21 | sEH | 0 |
220,469,397 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C)c(Br)c2)nc(Nc2cncc(C(=O)N[Dy])n2)n1 | BRD4 | 0 |
162,365,473 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cl.NCc1cnc(Cl)s1 | CC(C)(C)c1nnc(CNc2nc(NCc3cnc(Cl)s3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)s1 | HSA | 0 |
194,133,042 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | NC/C=C/Br | COC(C)(CCNc1nc(NC/C=C/Br)nc(Nc2ccc(C(=O)N[Dy])cn2)n1)OC | BRD4 | 0 |
57,401,038 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC12CCCC(CO1)C2 | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(NCC34CCCC(CO3)C4)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
260,625,062 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COc1cc(F)c(Cl)cc1N | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cc(Cl)c(F)cc2OC)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | sEH | 0 |
228,046,178 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1cncnc1 | Cc1cc(C)c(Nc2nc(Nc3cncnc3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)c([N+](=O)[O-])c1 | sEH | 0 |
101,784,979 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | NCC1CCN(c2ccncc2)CC1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2CCN(CC(F)F)CC2)nc(NCC2CCN(c3ccncc3)CC2)n1 | HSA | 0 |
141,914,861 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | COc1ccncc1CNc1nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | sEH | 0 |
54,718,787 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Nc1cn[nH]c1 | COc1cc(CNc2nc(Nc3cn[nH]c3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)c2ccccc2n1 | sEH | 0 |
214,277,062 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCC2(Cc3ccccc3)CC2)nc(NCC(F)(F)C2CC2)n1 | HSA | 0 |
35,067,812 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COC(C)(CN)C1CC1 | Cl.NCCc1cc(Br)c(Br)s1 | COc1ccc(C[C@H](Nc2nc(NCCc3cc(Br)c(Br)s3)nc(NCC(C)(OC)C3CC3)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
104,105,246 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Nc1ccncn1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCCN2CCCS2(=O)=O)nc(Nc2ccncn2)n1 | sEH | 0 |
158,058,993 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Nc1n[nH]c2cc(F)ccc12 | CC1CN(c2cc(CNc3nc(Nc4cc(Br)c(F)cc4C(=O)N[Dy])nc(Nc4n[nH]c5cc(F)ccc45)n3)ccn2)CCO1 | BRD4 | 0 |
119,895,466 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)[nH]1 | HSA | 0 |
111,872,057 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC2CCC(C(F)F)CC2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | sEH | 0 |
188,940,028 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCC(=O)NCCN2CCOCC2)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | HSA | 0 |
133,056,158 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)nc1 | sEH | 0 |
17,368,758 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(Cl)cc2)cs1 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c(C)n1 | BRD4 | 0 |
272,223,905 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)n1 | sEH | 0 |
165,177,006 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3ncon3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)c1 | BRD4 | 0 |
112,905,926 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | sEH | 0 |
21,257,692 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC(C(N)=O)=NO1 | COC(=O)c1scc(C)c1N | CCCCC(Nc1nc(NCC2CC(C(N)=O)=NO2)nc(Nc2c(C)csc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 0 |
267,421,097 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)nc1Cl | sEH | 0 |
251,890,723 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | COCOCCCNc1nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | HSA | 0 |
167,795,459 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1n[nH]c2ncccc12 | C=CCSCCNc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2n[nH]c3ncccc23)n1 | sEH | 0 |
37,446,506 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cccc(OCCCN)c1C.Cl | Nc1ncc(F)cc1[N+](=O)[O-] | COc1ccc([C@H](Nc2nc(NCCCOc3cccc(C)c3C)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | sEH | 0 |
83,140,633 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c(C)cc(C)cc3[N+](=O)[O-])n2)cc1C(F)(F)F | HSA | 0 |
194,834,410 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | NCc1ccsc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccsc3)nc(Nc3ccc(F)c(Cl)c3)n2)nc1 | HSA | 0 |
236,482,073 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(O)(CN)CN1CCOCC1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | CC(O)(CNc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1)CN1CCOCC1 | sEH | 0 |
108,092,813 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | NCc1nc2c(s1)CCCCC2 | COc1cc(C)c(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cn1 | sEH | 0 |
65,025,800 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC1(OCCO)CCC1 | Cl.NCc1cscc1C(F)(F)F | N#Cc1ccc(C[C@@H](Nc2nc(NCc3cscc3C(F)(F)F)nc(NCC3(OCCO)CCC3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
273,214,686 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)C1=O | BRD4 | 0 |
289,270,540 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | HSA | 0 |
124,092,131 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Nc1cccc(N2CCCC2)c1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2cccc3[nH]ccc23)n1 | sEH | 0 |
31,820,096 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | COCc1ccc(N)cc1 | Nc1ccnc(Cl)n1 | COCc1ccc(Nc2nc(Nc3ccnc(Cl)n3)nc(Nc3cc(OC)cc(OC)c3C(=O)N[Dy])n2)cc1 | sEH | 0 |
182,060,059 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCCCOCC)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | HSA | 0 |
291,533,431 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])[C@H]1COCCN1c1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2ccncc2[N+](=O)[O-])n1 | HSA | 0 |
176,821,294 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cl.NCc1cnc(Cl)s1 | CSc1ccc(CNc2nc(NCc3cnc(Cl)s3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)o1 | HSA | 0 |
181,487,626 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Nc1ccc(Cl)cc1F | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NC[C@@H]2CCCO2)nc(Nc2ccc(Cl)cc2F)n1 | HSA | 0 |
226,205,103 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | Nc1ccc(O)cc1C(F)(F)F | Cn1cc(-c2ccccc2CNc2nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)nc(Nc3ccc(O)cc3C(F)(F)F)n2)cn1 | BRD4 | 0 |
51,071,976 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Cc1ccc(CN)n1C | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccc(C)n2C)nc(Nc2ccc3c(c2)CCCC3=O)n1 | BRD4 | 0 |
207,431,529 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3nc(C)cs3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)n1 | BRD4 | 0 |
280,071,126 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(NCCN3CCC(C)(F)C3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)nnc1Cl | BRD4 | 0 |
259,053,810 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1cc(Cl)c(F)c(Cl)c1 | Cl.NCc1cc(=O)[nH]c2ccccc12 | O=C(C[C@@H](Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 0 |
284,112,225 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3cc(CO)ccn3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)c(Cl)n1 | BRD4 | 0 |
152,652,818 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | NCc1cc(C(F)F)on1 | CCS(=O)CCNc1nc(NCc2cc(C(F)F)on2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | sEH | 0 |
132,464,654 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCc3cc4ccccc4[nH]c3=O)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 0 |
279,769,892 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])[C@@H]1CCCCN1c1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2cnc(Cl)c(Cl)c2)n1 | sEH | 0 |
289,807,122 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)C(=O)NCCN.Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | C=C(C)C(=O)NCCNc1nc(Nc2c(C(=O)OC)cc(Cl)nc2Cl)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
160,110,427 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3ncc(-c4ccccc4)s3)n2)nc1C | HSA | 0 |
270,321,485 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1cnc(Cl)c(Cl)c1 | CCSCCNc1nc(Nc2cnc(Cl)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 0 |
281,791,170 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(Nc3ccc(C#N)cc3[N+](=O)[O-])nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
101,385,235 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCCC3CC(C)(C)NC3=O)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c(C)s1 | HSA | 0 |
199,370,829 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3nncs3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)sn1 | BRD4 | 0 |
75,820,193 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NCc1cccc2cc[nH]c12 | O=C(N[Dy])C1(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(NCc3cccc4cc[nH]c34)n2)CC1 | sEH | 0 |
30,932,110 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1cnc(N)s1 | N#Cc1c[nH]nc1N | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3ncc(C)s3)nc(Nc3n[nH]cc3C#N)n2)cn1 | HSA | 0 |
207,482,776 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCCc4nccn4C(F)F)nc(NCc4cn(-c5ccccc5)nc4-c4ccncc4)n3)c2O)c1 | HSA | 0 |
149,862,250 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(NCCN3CCCS3(=O)=O)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)C1 | HSA | 0 |
87,294,223 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Nc1ncnc(=O)[nH]1 | CN(CCNc1nc(Nc2ncnc(=O)[nH]2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1)C1CCOCC1 | HSA | 0 |
156,787,154 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])nc(Nc2cccc3ncccc23)n1 | sEH | 0 |
211,501,366 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCc2cccnc2N(C)C)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1)OC | HSA | 0 |
70,542,684 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1cccc(N2CCOCC2)c1 | Nc1nc(Cl)c2[nH]cnc2n1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)c1 | BRD4 | 0 |
195,361,625 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | N#Cc1cnn(-c2ccccc2)c1N | Cc1cc(C)c(CNc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3c(C#N)cnn3-c3ccccc3)n2)c(=O)[nH]1 | sEH | 0 |
120,827,545 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(Nc2cccc3cnccc23)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | HSA | 0 |
110,946,249 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3ccc(F)cn3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)n1 | BRD4 | 0 |
150,476,064 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CCSCCNc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
225,957,724 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Nc1ncc(-c2ccccc2)s1 | Cc1nc(Nc2nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)nc(Nc3ncc(-c4ccccc4)s3)n2)ccc1[N+](=O)[O-] | HSA | 0 |
205,679,709 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2cc(Cl)ccc2F)n1 | BRD4 | 0 |
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