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 |
|---|---|---|---|---|---|---|
221,674,487 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1cccnc1OC(F)F | O=C(N[Dy])c1ccncc1Nc1nc(NCc2cncc(F)c2)nc(NCc2cccnc2OC(F)F)n1 | sEH | 0 |
84,490,475 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | NCCCc1cc(=O)[nH][nH]1 | O=C(N[Dy])c1cccc(CNc2nc(NCCCc3cc(=O)[nH][nH]3)nc(NCCN3C(=O)c4ccccc4S3(=O)=O)n2)c1 | sEH | 0 |
44,982,323 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCC(O)CS(C)=O)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)C(C)O1 | sEH | 0 |
38,881,602 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Nc1[nH]c(=O)ncc1F | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC2CC3(CC3)CO2)nc(Nc2[nH]c(=O)ncc2F)n1 | BRD4 | 0 |
41,073,770 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COC(=O)c1ccc(N)cc1OC | COC(=O)c1ccc(Nc2nc(NCCC3CSC3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)cc1OC | sEH | 0 |
210,320,316 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | NCc1nc2ccccc2s1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCc4nc5ccccc5s4)nc(Nc4cccc(C(=O)N[Dy])c4C(=O)O)n3)[C@H](O)C2)[nH]1 | BRD4 | 0 |
204,294,059 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cl.Nc1cc(O)ccn1 | NC(=O)C1=NOC(CNc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3cc(O)ccn3)n2)C1 | sEH | 0 |
162,193,235 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)n1 | sEH | 0 |
79,923,397 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | CC(CN)c1c(Cl)cccc1Cl | Cc1ccc(Nc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(NC3(C(=O)N[Dy])CCOCC3)n2)c(Cl)n1 | HSA | 0 |
48,622,548 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cn1cc(CN)cn1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc(Br)c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NCc3cnn(C)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
127,987,496 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2nc3cccc(Br)n3n2)n1 | sEH | 0 |
18,112,089 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Nc1ccsc1.O=C(O)C(=O)O | CC(C)CC(Nc1nc(Nc2ccsc2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1)C(=O)N[Dy] | BRD4 | 0 |
283,174,226 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Nc1ccc2nccn2c1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(Nc2ccc3nccn3c2)nc(Nc2cccnc2Cl)n1 | sEH | 0 |
273,542,222 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | NCCc1ccc(N2CCOCC2)c(F)c1 | CC1CN(S(=O)(=O)CCNc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)CC(C)O1 | sEH | 0 |
83,917,579 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Nc1n[nH]c2ncccc12 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCc4cccc(C(=O)N[Dy])c4)nc(Nc4n[nH]c5ncccc45)n3)ccc21 | HSA | 0 |
17,570,087 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | CC(C)CC(Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2sc(N(C)C)nc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
242,706,635 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Nc1cc[nH]c(=O)n1 | O=C(COc1cccc(-c2csc(Nc3nc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc(Nc4cc[nH]c(=O)n4)n3)n2)c1)N[Dy] | sEH | 0 |
40,930,053 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Nc1cc2cccnc2c2ncccc12 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2cc3cccnc3c3ncccc23)n1 | BRD4 | 0 |
174,558,385 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Nc1cccnc1F | COc1cc(CNc2nc(Nc3cccnc3F)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)c(Br)cn1 | HSA | 0 |
100,950,830 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(NC4=NC(=O)CS4)nc(N[C@@H](Cc4ccc(I)cc4)C(=O)N[Dy])n3)nc12 | sEH | 0 |
104,015,278 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(NCc3nccc4[nH]ccc34)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)N2CCOCC2)cc1OC | HSA | 0 |
90,903,227 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cccnc1=O | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCCn3cccnc3=O)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)[nH]c1=O | sEH | 0 |
106,412,522 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCC3(O)CC3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)ncn1 | sEH | 0 |
49,122,760 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cl.NCCOc1ccc(F)c(F)c1 | CCN(CCCNc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1)S(C)(=O)=O | HSA | 0 |
31,370,202 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cc(F)c(F)cc1Br | NCc1cccc(C(=O)N2CCCC2)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3cc(F)c(F)cc3Br)n2)cn1 | BRD4 | 0 |
107,517,665 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | COC(CN)C1CCCOC1 | COC(CNc1nc(NCC2CCCCC(F)(F)C2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1)C1CCCOC1 | sEH | 0 |
48,324,095 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Nc1cc(F)ccn1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4cc(F)ccn4)nc(Nc4c(Br)cc(C)cc4C(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
213,547,369 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cc1cc(N)ncc1[N+](=O)[O-] | C=C(C)COCCNc1nc(Nc2cc(C)c([N+](=O)[O-])cn2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | HSA | 0 |
116,793,754 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | NCc1ccccc1CN1CCCC1=O | COCc1ccccc1CNc1nc(NCc2ccccc2CN2CCCC2=O)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
45,682,854 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | CC(CN)S(C)=O | CC(CNc1nc(Nc2cnc(Br)cn2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1)S(C)=O | BRD4 | 0 |
164,329,337 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3ccc4ccccc4n3)nc(Nc3ccc(F)cc3CO)n2)c1 | sEH | 0 |
71,046,745 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CC(O)CCN | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCCC(C)O)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)nn1 | HSA | 0 |
163,776,786 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | Cl.NC1CCC(=O)CC1 | Cc1cc(Cl)cc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Br)nc(NC3CCC(=O)CC3)n2)c1 | BRD4 | 0 |
138,112,578 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(Nc2ncc(-c3ccccc3)s2)nc(Nc2c3ccccc3nc3ccccc23)n1 | BRD4 | 0 |
212,197,522 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)[nH]1 | HSA | 0 |
168,146,357 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | Cn1cc(N)cn1 | Cc1cc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3cnn(C)c3)n2)cnc1Br | sEH | 0 |
139,805,060 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cc1cc(N)nn1C | Cc1cc(F)ncc1CNc1nc(Nc2cc(C)n(C)n2)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | sEH | 0 |
151,257,989 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Nc1ccnc(Cl)c1 | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(Nc2ccnc(Cl)c2)nc(Nc2ccc(F)cc2F)n1 | sEH | 0 |
169,043,223 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | CN1CCN(Cc2cccc(N)c2)CC1 | COC(=O)c1cc(Nc2nc(Nc3cccc(CN4CCN(C)CC4)c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)ccc1C | BRD4 | 0 |
222,370,754 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | N#Cc1ncc(N)cc1C(F)(F)F | CCOC(CNc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1)CN(C)C | sEH | 0 |
68,971,955 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1c(CN)oc2ccc(F)cc12.Cl | NCCc1nccc(C2CC2)n1 | Cc1c(CNc2nc(NCCc3nccc(C4CC4)n3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)oc2ccc(F)cc12 | sEH | 0 |
73,045,327 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | NCCc1ccncc1F | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCCc4ccncc4F)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | HSA | 0 |
42,206,435 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1ccc2[nH]ccc2c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(NCc3nc4c(s3)CCC4)n2)c1 | sEH | 0 |
53,359,759 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc[nH]c1=O | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])nc(Nc3ncc[nH]c3=O)n2)nc1C | HSA | 0 |
135,279,962 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Nc1nnn[nH]1 | COC(=O)c1cccc(Nc2nc(Nc3nnn[nH]3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)n1 | sEH | 0 |
65,791,623 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cnc(Cl)cc1N | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(Nc3cc(Cl)ncc3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c1 | BRD4 | 0 |
63,972,252 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCNC(=O)c1cccnc1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCCNC(=O)c3cccnc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)cc(=O)n(C)c1=O | BRD4 | 0 |
215,898,392 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | COC(=O)c1scnc1N | COC(=O)c1cc(Nc2nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])nc(Nc3ncsc3C(=O)OC)n2)ccc1F | sEH | 0 |
39,316,261 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCN(CCCN)S(C)(=O)=O | COc1ccc(N)nc1 | CCN(CCCNc1nc(Nc2ccc(OC)cn2)nc(Nc2cccc(OC)c2C(=O)N[Dy])n1)S(C)(=O)=O | HSA | 0 |
125,801,261 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(NCc3ncc[nH]3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)O1 | sEH | 0 |
268,705,942 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | Nc1cc[nH]n1 | N#CC1=C(Nc2nc(Nc3cc[nH]n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)CCC1 | HSA | 0 |
266,886,086 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Cl.NCc1cc(C(F)(F)F)co1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2cc(C(F)(F)F)co2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1)N[Dy] | sEH | 0 |
135,039,597 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(Nc2nc(C3CC3)cs2)n1 | BRD4 | 0 |
84,448,304 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCC3CC4CC3C3CC43)n2)n1 | sEH | 0 |
42,954,687 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.NCCNC(=O)c1ccccc1F | CSc1ncc(Nc2nc(NCCNC(=O)c3ccccc3F)nc(NCC3CCN(CC(F)F)CC3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
292,390,218 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | NCC1CC2(CC2)CO1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCC3CC4(CC4)CO3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)c1C | BRD4 | 0 |
113,361,572 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | C=CCOCCN | C=CCOCCNc1nc(NCC(C)(F)F)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
269,119,359 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | NCC1(O)CCCC1 | CC(=O)SCCNc1nc(NCC2(O)CCCC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 0 |
38,737,260 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cl.NCCn1cnc2sccc2c1=O | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NCCn2cnc3sccc3c2=O)n1 | BRD4 | 0 |
291,375,414 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCn2cnc3ccsc3c2=O)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
169,394,225 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NCc3n[nH]c(=O)n3C)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)cc1Cl | sEH | 0 |
183,394,698 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | NCc1cccnc1 | Cc1cc(Nc2nc(NCc3cccnc3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)ccc1Cl | BRD4 | 0 |
138,210,329 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1)Cn1cccn1 | sEH | 0 |
281,468,861 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)c1 | sEH | 0 |
74,673,704 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCCC3CCCC3(F)F)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1O | sEH | 0 |
93,439,376 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | NCc1ccccc1CN1CCCC1=O | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2c3c(cc4c2CCC4)CCC3)n1 | sEH | 0 |
292,533,914 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCC2(F)CCOC2)nc(Nc2nccc(-c3cccnc3)n2)n1 | sEH | 0 |
124,221,362 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | N#Cc1cnn(-c2ccccc2)c1N | CC(C)(C#N)c1ccc(Nc2nc(Nc3c(C#N)cnn3-c3ccccc3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1 | sEH | 0 |
273,974,751 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.Cl.NCc1nccc2[nH]ccc12 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCc4nccc5[nH]ccc45)nc(N[C@@H](CC(=O)N[Dy])c4ccc(F)cc4)n3)cn2)CC1 | BRD4 | 0 |
73,116,081 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | COC(=O)c1ccc2nc(N)sc2c1 | CCON(C)C(=O)CNc1nc(Nc2nc3ccc(C(=O)OC)cc3s2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
62,971,188 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | COc1ncccc1N | COc1ncccc1Nc1nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
30,834,469 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1ccc2[nH]c(=O)[nH]c2c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(Br)c3C)nc(Nc3ccc4[nH]c(=O)[nH]c4c3)n2)cn1 | HSA | 0 |
172,914,298 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.Cn1c(CN)n[nH]c1=O | Cn1c(CNc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)n[nH]c1=O | HSA | 0 |
273,200,223 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(NCc3ccncn3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)n1 | BRD4 | 0 |
56,698,597 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cl.NCC1CCCC1 | Cc1ccc(C[C@H](Nc2nc(NCC3CCCC3)nc(Nc3nc4ccccc4c4c3ncn4CC(C)C)n2)C(=O)N[Dy])cc1 | HSA | 0 |
17,876,102 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nn(C)c2ncc(CN)cc12.Cl | Nc1nc2cccc(Br)n2n1 | Cc1nn(C)c2ncc(CNc3nc(Nc4nc5cccc(Br)n5n4)nc(NC(CC(C)C)C(=O)N[Dy])n3)cc12 | sEH | 0 |
219,529,920 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Nc1nccc(=O)[nH]1 | O=C(CNc1nc(Nc2nccc(=O)[nH]2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1)NC1CCC1 | BRD4 | 0 |
226,107,274 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)c1 | HSA | 0 |
117,141,960 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCC3CNC(=O)C3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
281,891,906 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1 | sEH | 0 |
82,346,205 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1ncnc2c1ncn2C1CCCCO1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)CC1 | BRD4 | 0 |
283,572,475 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | HSA | 0 |
165,562,577 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)nc(Nc3ncc(Cl)cc3F)n2)nc1C | sEH | 0 |
4,273,823 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | NCCC(=O)N1CCN(c2ccccn2)CC1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2cccnc2[N+](=O)[O-])n1 | sEH | 0 |
127,491,449 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1noc2ccc(F)cc12 | CC(C)(C#N)c1ccc(Nc2nc(Nc3noc4ccc(F)cc34)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc1 | sEH | 0 |
65,277,839 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc2ocnc12 | N#Cc1cncnc1N | N#Cc1ccc(C[C@@H](Nc2nc(Nc3ncncc3C#N)nc(Nc3cccc4ocnc34)n2)C(=O)N[Dy])cc1 | sEH | 0 |
289,910,133 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCc1cc(F)c(Cl)cc1F | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
96,648,568 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | HSA | 0 |
134,903,039 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1conc1CN | Cc1conc1CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
242,910,473 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1ncc(Cl)cc1Cl | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)nc(Nc2ncc(Cl)cc2Cl)n1 | sEH | 0 |
9,608,458 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NCC1C=CCC1 | C=CC[C@@H](Nc1nc(NCC2C=CCC2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | HSA | 0 |
225,430,066 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCc2ccc3scnc3c2)nc(Nc2ccccc2-c2nnn[nH]2)n1 | HSA | 0 |
235,012,033 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCCN1CC2CCC1C2 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCCN2CC3CCC2C3)nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 0 |
44,823,616 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1cc(Cl)nnc1Cl | CN1CCN(Cc2ccc(Nc3nc(Nc4cc(Cl)nnc4Cl)nc(N4CCC[C@@]4(C)C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | HSA | 0 |
222,620,635 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cc1nnc(N)o1 | Cc1cc(Nc2nc(Nc3nnc(C)o3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)ccn1 | HSA | 0 |
175,823,711 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)n1 | sEH | 0 |
18,595,364 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(CCCCN)OCCO1 | Nc1ccsc1.O=C(O)C(=O)O | CC(OC(C)(C)C)C(Nc1nc(NCCCCC2(C)OCCO2)nc(Nc2ccsc2)n1)C(=O)N[Dy] | sEH | 0 |
260,128,646 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCc1cnn(Cc2ccccc2)c1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(C[C@@H](Nc1nc(NCCn2cc(C3CC3)nn2)nc(NCc2cnn(Cc3ccccc3)c2)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | sEH | 0 |
154,175,577 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC12CCOCC2 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCC(O)c2ccncc2)nc(NCC2CC23CCOCC3)n1 | BRD4 | 0 |
48,390,459 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1sc(N)c(C#N)c1C | Cl.Cl.NCCn1cccnc1=O | Cc1cc(Br)c(Nc2nc(NCCn3cccnc3=O)nc(Nc3sc(C)c(C)c3C#N)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
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