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 |
|---|---|---|---|---|---|---|
198,039,842 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)c1 | sEH | 0 |
5,681,932 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)ccc(F)c1CN.Cl | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | C=CCC(CC=C)(Nc1nc(NCc2c(F)ccc(F)c2OC)nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)n1)C(=O)N[Dy] | HSA | 0 |
193,489,643 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4cccc5cc[nH]c45)nc(Nc4ccc(C(=O)N[Dy])cc4OC(F)(F)F)n3)sc2c1 | sEH | 0 |
248,619,994 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | NCc1nc2c(s1)CCCC2 | COCCNC(=O)CNc1nc(NCc2nc3c(s2)CCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 0 |
105,884,408 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | COC(CNc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1)CC(N)=O | sEH | 0 |
113,122,580 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])[C@@H](Nc1nc(Nc2ccc(F)cc2Cl)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C1CCCC1 | sEH | 0 |
234,960,105 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NC1=NC(=O)CS1 | Cl.Cl.NCC=Cc1cccnc1 | O=C1CSC(Nc2nc(NCC=Cc3cccnc3)nc(N3CC(C(=O)N[Dy])C3)n2)=N1 | BRD4 | 0 |
202,760,965 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1ccc(F)c(Cl)c1 | CCOC(CNc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1)CN(C)C | HSA | 0 |
133,538,123 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cl.NCc1ccc[nH]c1=O | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(NCc3ccc[nH]c3=O)n2)c(Br)c1 | sEH | 0 |
87,699,536 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Nc1cc(F)ccn1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCC(F)(F)CC2CC2)nc(Nc2cc(F)ccn2)n1 | sEH | 0 |
189,738,485 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | COC(=O)c1cncc(N)c1 | CNC(=O)c1ccc(Nc2nc(Nc3cncc(C(=O)OC)c3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)cc1F | sEH | 0 |
119,131,365 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | CN(CCN)C1CCOCC1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCCN(C)C4CCOCC4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)n2)cc1 | BRD4 | 0 |
37,265,705 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COCOCCCN | Nc1cc(=O)[nH]c(=O)[nH]1 | COCOCCCNc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(N[C@H](C(=O)N[Dy])c2ccc(OC)cc2)n1 | sEH | 0 |
214,662,965 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)nc(Nc4cccc([N+](=O)[O-])c4C(=O)N[Dy])n3)nc12 | sEH | 0 |
30,528,204 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CC(=O)c1cccc(N)c1 | CC(CCN)S(C)=O | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCC(C)S(C)=O)nc(Nc3cccc(C(C)=O)c3)n2)cn1 | BRD4 | 0 |
251,983,356 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2ccccc2Nc2nc(NCCCCS(C)=O)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)CC1 | BRD4 | 0 |
201,574,858 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Nc1ccsc1.O=C(O)C(=O)O | CC(=O)Nc1cccc(Nc2nc(Nc3ccsc3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
151,654,242 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Cl.Nc1ccc(O)cc1Cl | COCC1(CNc2nc(Nc3ccc(O)cc3Cl)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)CCCCC1 | BRD4 | 0 |
204,906,275 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | CC(C)(C)c1ccc(O)c(N)c1 | CC1CCCC(CNc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)O1 | sEH | 0 |
129,377,314 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(NCc3cccnc3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)nnc1Cl | HSA | 0 |
104,447,614 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)nnc1Cl | HSA | 0 |
244,130,410 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1cccnc1Cl | CCC(CC)(CNc1nc(Nc2cccnc2Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1)OC | HSA | 0 |
267,443,252 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Cl.Cl.NCCC(=O)Nc1ccncc1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCC(=O)Nc2ccncc2)nc(NCc2nnc3n2CCOCC3)n1)N[Dy] | sEH | 0 |
263,270,874 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | N#Cc1cccc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)n1 | BRD4 | 0 |
78,877,408 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cn1ccc(N)n1 | Cc1nc(Cl)ccc1Nc1nc(Nc2ccn(C)n2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
150,935,189 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCCCF)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | sEH | 0 |
170,122,962 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)nc1C | BRD4 | 0 |
167,265,361 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCC2CNC(=O)C2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 0 |
124,742,454 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | NCCC1CCOC1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCCC2CCOC2)nc(NCC(F)(F)C2CC2)n1 | BRD4 | 0 |
289,127,824 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cnccc2C)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
134,342,973 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cl.Nc1cc(O)ccn1 | Cc1cc(C#N)cnc1Nc1nc(Nc2cc(O)ccn2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
34,864,239 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | C#Cc1ccc(N)cc1 | Cc1ccc(N)cc1Br | C#Cc1ccc(Nc2nc(Nc3ccc(C)c(Br)c3)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
211,915,623 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | C=CCOCCN | C=CCOCCNc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | BRD4 | 0 |
192,943,092 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | NCC12CCCC(CO1)C2 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC34CCCC(CO3)C4)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)c1 | BRD4 | 0 |
99,011,424 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cl.NCCOc1ccc(F)c(F)c1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2ccc3c(c2)OCCCO3)n1 | BRD4 | 0 |
235,714,876 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Nc1cnc(Cl)nc1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4cnc(Cl)nc4)nc(N4Cc5ccccc5C4C(=O)N[Dy])n3)n2)cc1 | HSA | 0 |
32,771,292 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | CCC#CCN | Cc1cc([N+](=O)[O-])c(N)cc1Cl | CCC#CCNc1nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])nc(Nc2cc(Cl)c(C)cc2[N+](=O)[O-])n1 | BRD4 | 0 |
57,761,575 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(=O)Nc1cccc(N)n1 | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(Nc3cccc(NC(C)=O)n3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
269,672,271 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cn1nccc1N | Cn1nccc1Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 0 |
90,357,253 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | CSSCCN.Cl | CSSCCNc1nc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
186,670,425 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Cc1cc(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)cnc1Br | BRD4 | 0 |
241,307,332 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(NCc2ccc(C#N)cn2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | HSA | 0 |
245,494,522 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3cc(C)c([N+](=O)[O-])cn3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)ccn1 | HSA | 0 |
35,816,889 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1ccc2c(c1)CCC2=O | Cl.Cl.NCc1ncc[nH]1 | COc1ccc(C[C@H](Nc2nc(NCc3ncc[nH]3)nc(Nc3ccc4c(c3)CCC4=O)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
41,883,860 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)c1C | sEH | 0 |
183,398,944 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | CN(C)c1cccnc1CN | Cc1cc(Nc2nc(NCc3ncccc3N(C)C)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)ccn1 | HSA | 0 |
186,900,751 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Cl.NCc1cc(Br)no1 | O=C(NCCCNc1nc(NCc2cc(Br)no2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1)c1ccc(F)cc1 | HSA | 0 |
2,687,909 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cn[nH]c1 | Nc1cnc(Cl)cn1 | C#CC[C@@](C)(Nc1nc(NCc2cn[nH]c2)nc(Nc2cnc(Cl)cn2)n1)C(=O)N[Dy] | sEH | 0 |
236,087,352 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.NCc1nc2ccccc2o1 | O=C(CCNc1nc(NCc2nc3ccccc3o2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1)NC1CCCC1 | BRD4 | 0 |
194,042,643 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CC(CCN)S(C)=O | CCOC(=O)c1ncccc1Nc1nc(NCCC(C)S(C)=O)nc(Nc2ccc(C(=O)N[Dy])cn2)n1 | BRD4 | 0 |
181,259,723 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3nc(-c4ccccc4C)cs3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)sn1 | sEH | 0 |
91,107,917 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cn1ccc2cc(Nc3nc(Nc4ccc([N+](=O)[O-])c(Br)c4)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)ccc21 | sEH | 0 |
195,962,729 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)cn1 | sEH | 0 |
291,496,971 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
281,279,769 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Br.NCc1cccc(Br)n1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2cccc(Br)n2)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
254,283,119 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Nc1ncco1 | Cc1nc(Nc2nc(Nc3ncco3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)ccc1[N+](=O)[O-] | sEH | 0 |
259,711,603 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cc1cnc(CCN)s1.Cl.Cl | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1cnc(CCNc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)s1 | HSA | 0 |
177,027,149 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CC1(CN)CCC2(CC1)OCCO2 | Cn1nnc(CNc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)c1C(F)F | sEH | 0 |
182,205,145 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cl.NCc1nc2cc(F)ccc2o1 | COc1ccc(Cl)c(Nc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)c1 | HSA | 0 |
242,738,388 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1ccc(-c2ccccc2)cn1 | NCc1noc2c1COCC2 | O=C(COc1cccc(-c2csc(Nc3nc(NCc4noc5c4COCC5)nc(Nc4ccc(-c5ccccc5)cn4)n3)n2)c1)N[Dy] | BRD4 | 0 |
164,281,930 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(Nc2cc(Cl)ncn2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)NCc1ccncc1 | HSA | 0 |
92,437,087 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)C1 | HSA | 0 |
280,183,031 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | NCc1cc(C(F)F)on1 | COC(=O)c1cccc(Nc2nc(NCc3cc(C(F)F)on3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
63,203,417 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | C=CCNC(=O)CN.Cl | Nc1ccc(N2CCOCC2=O)cc1 | C=CCNC(=O)CNc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
42,197,808 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1c[nH]c2ccccc12 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCc3c[nH]c4ccccc34)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
162,016,844 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cc1cc(C#N)c(N)s1 | Cc1cc(C#N)c(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)s1 | sEH | 0 |
169,396,443 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cl.NCc1nnc2ncccn12 | Cn1cc(CNc2nc(NCc3nnc4ncccn34)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c(=O)[nH]c1=O | BRD4 | 0 |
222,028,392 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | NCc1c(Br)cncc1Br | O=C(N[Dy])c1ccncc1Nc1nc(NCc2c(Br)cncc2Br)nc(Nc2cc(Cl)ncn2)n1 | BRD4 | 0 |
185,445,382 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cl.Nc1ccc(O)cc1Cl | COc1c(F)ccc(F)c1CNc1nc(Nc2ccc(C(=O)N[Dy])c(F)c2)nc(Nc2ccc(O)cc2Cl)n1 | HSA | 0 |
137,857,950 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCCC3CCCC3(F)F)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)cc1C(F)(F)F | BRD4 | 0 |
54,599,377 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | N#Cc1cccnc1N | CCOc1cc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C)nc(Nc3ncccc3C#N)n2)ccn1 | HSA | 0 |
178,249,660 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCc4nc5cc(F)ccc5o4)nc(Nc4cc([N+](=O)[O-])ccc4C(=O)N[Dy])n3)cc12 | HSA | 0 |
136,541,423 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cc1nc(N)ccc1Cl | Cc1cc(Nc2nc(Nc3ccc(Cl)c(C)n3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)ccc1Cl | sEH | 0 |
131,145,804 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Nc1cccc(OCc2ccccc2)c1 | Cc1cccnc1NC(=O)CCNc1nc(Nc2cccc(OCc3ccccc3)c2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
9,227,243 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | C=CC[C@@H](Nc1nc(NCc2cnsc2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)C(=O)N[Dy] | sEH | 0 |
255,181,494 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1cc(F)c(Cl)cc1N | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | COc1cc(F)c(Cl)cc1Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 0 |
204,283,467 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Nc1cc(F)c(F)cc1Br | O=C(N[Dy])c1cc(Nc2nc(NCC(F)(F)CC3CC3)nc(Nc3cc(F)c(F)cc3Br)n2)ccc1[N+](=O)[O-] | BRD4 | 0 |
114,499,605 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Cn1c(N)cc(=O)n(C)c1=O | CCOC(=O)c1csc(Nc2nc(Nc3cc(=O)n(C)c(=O)n3C)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)n1 | BRD4 | 0 |
17,889,472 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.N=C(N)CCCN | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | CC(C)CC(Nc1nc(NC(=N)CCCN)nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)n1)C(=O)N[Dy] | HSA | 0 |
148,735,773 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCC2CCCOC2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | BRD4 | 0 |
75,711,483 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | NCc1cn(C(F)F)c2ccccc12 | N#CC1(NC(=O)CNc2nc(NCc3cn(C(F)F)c4ccccc34)nc(NC3(C(=O)N[Dy])CC3)n2)CC1 | BRD4 | 0 |
269,754,993 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cc1conc1CN | Cc1conc1CNc1nc(NCc2cnoc2C2CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 0 |
196,842,825 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | NCc1ccccc1CN1CCCC1=O | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(NCC2(CO)CCOC2)n1 | BRD4 | 0 |
4,243,238 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(C(C)O)c(C)n2)nc(Nc2ccc3ncoc3c2)n1 | sEH | 0 |
210,913,721 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1)Sc1ccccc1 | sEH | 0 |
246,587,881 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Nc1cc(-c2cccc(Br)c2)no1 | Cc1cc(Nc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)n(-c2ccccc2)n1 | HSA | 0 |
39,524,733 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Nc1ccc2nccn2c1 | COc1cccc(Nc2nc(NCC3(CS(C)(=O)=O)CCOCC3)nc(Nc3ccc4nccn4c3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
137,762,424 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)n1 | BRD4 | 0 |
84,184,242 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | COC(CN)C1CCCOC1 | COc1ncc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCC(OC)C3CCCOC3)n2)cn1 | BRD4 | 0 |
49,064,539 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2ncoc2C(C)(C)C)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 0 |
203,999,528 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Nc1ccncn1 | COc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3ccncn3)n2)cc1Cl | sEH | 0 |
17,203,699 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)ncn1 | CS(=O)(=O)c1cccc(N)c1 | CC(C)(C)OCC(Nc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(Nc2cc(Cl)ncn2)n1)C(=O)N[Dy] | HSA | 0 |
129,208,736 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc2nccn2c1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc4nccn4c3)n2)C1 | sEH | 0 |
31,690,986 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CCN(CCCN)S(C)(=O)=O | Nc1nccs1 | CCN(CCCNc1nc(Nc2nccs2)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1)S(C)(=O)=O | BRD4 | 0 |
184,569,054 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1cc(F)ccn1 | Cc1nnc(CCCNc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3cc(F)ccn3)n2)s1 | BRD4 | 0 |
192,675,503 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | COC(C)(CCN)OC | COC(C)(CCNc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1)OC | sEH | 0 |
228,216,762 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3ncc[nH]3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)sc1Br | BRD4 | 0 |
97,375,257 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.Cl.NCc1cncc(F)c1 | Cc1ccncc1Nc1nc(NCc2cncc(F)c2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
55,928,513 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(N)ccc1O | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3ccc(O)c(C)c3)nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)n2)cc1 | sEH | 0 |
45,848,088 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | COc1ccc(N)cc1OC | CCC(CC)(CNc1nc(Nc2ccc(OC)c(OC)c2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1)OC | BRD4 | 0 |
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