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 |
|---|---|---|---|---|---|---|
94,674,814 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2cccc3[nH]ccc23)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | HSA | 0 |
258,623,018 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cc1cnc(CCN)s1.Cl.Cl | Cl.NCc1ncon1 | Cc1cnc(CCNc2nc(NCc3ncon3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)s1 | sEH | 0 |
249,710,042 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Nc1nc(Cl)c2cc[nH]c2n1 | COCCNC(=O)CNc1nc(Nc2nc(Cl)c3cc[nH]c3n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 0 |
43,110,666 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.NCc1nc2cc(F)ccc2o1 | CSc1ncc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCc3nc4cc(F)ccc4o3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
229,922,469 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CN1CCN(c2ccc(N)cc2F)CC1 | CC(C)Cn1cnc2c(Nc3nc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc(Nc4ncc(Br)nc4C(=O)N[Dy])n3)nc3ccccc3c21 | BRD4 | 0 |
115,354,327 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cc(Br)ccc2c1 | Nc1nccs1 | O=C(N[Dy])[C@@H](Nc1nc(Nc2ccc3cc(Br)ccc3c2)nc(Nc2nccs2)n1)c1ccsc1 | HSA | 0 |
23,892,125 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cn[nH]c3)nc(Nc3cc(OC)c(C(=O)N[Dy])cc3S(=O)(=O)CC)n2)n[nH]1 | sEH | 0 |
237,033,890 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCCOC1CCS(=O)(=O)C1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCOC2CCS(=O)(=O)C2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 0 |
35,509,928 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Nc1ccc2ncccc2c1 | COc1ccc(C[C@H](Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(Nc3ccc4ncccc4c3)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
105,548,313 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2ccc3c(c2)OCO3)n1 | BRD4 | 0 |
40,755,130 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCCCc3nnc(C)s3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)sc1C | HSA | 0 |
164,684,088 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Nc1ccc(F)cc1Cl | COC(=O)c1cc(O)cc(Nc2nc(Nc3ccc(F)cc3Cl)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c1 | BRD4 | 0 |
148,277,046 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Nc1cc(F)c(F)c(F)c1 | CCOC(=O)c1csc(Nc2nc(Nc3cc(F)c(F)c(F)c3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
123,918,568 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
76,744,236 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCCc4nc5c(s4)COCC5)nc(NC4(C(=O)N[Dy])CCC4)n3)CC(=O)N2C)cnn1C | BRD4 | 0 |
65,596,120 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COCc1ccc(N)cc1 | Cl.NCCNC(N)=O | COCc1ccc(Nc2nc(NCCNC(N)=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)cc1 | HSA | 0 |
192,034,317 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | CN(C)C(CN)c1ccco1 | COc1ccccc1OCCCCNc1nc(NCC(c2ccco2)N(C)C)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | BRD4 | 0 |
1,550,122 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.N=C(N)CCCN | Nc1ccc2[nH]ncc2c1 | C#CC[C@@H](Nc1nc(NC(=N)CCCN)nc(Nc2ccc3[nH]ncc3c2)n1)C(=O)N[Dy] | HSA | 0 |
285,474,504 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | NCCC(=O)NCc1ccncc1 | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(NCCC(=O)NCc4ccncc4)nc(N4Cc5ccccc5C[C@H]4C(=O)N[Dy])n3)n[nH]c2C1(C)C | BRD4 | 0 |
77,528,009 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Nc1cc2cccnc2c2ncccc12 | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2cc3cccnc3c3ncccc23)nc(NC2(C(=O)N[Dy])CCCC2)n1 | sEH | 0 |
129,073,139 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCc3nccc4[nH]ccc34)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)C1 | sEH | 0 |
249,551,201 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCC(C)(O)CN2CCOCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 0 |
210,594,549 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3ccc(SC)c(C#N)c3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)s1 | BRD4 | 0 |
201,477,669 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccncn2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | BRD4 | 0 |
148,271,111 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1cc[nH]n1 | CCOC(=O)c1cnc(Nc2nc(Nc3cc[nH]n3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
280,683,871 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Cl.NCc1cscc1C(F)(F)F | Cn1ccnc1Nc1nc(NCc2cscc2C(F)(F)F)nc(N2CCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
35,514,140 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.NCc1ccnc(C(N)=O)c1 | NCc1ccsc1 | COc1ccc(C[C@H](Nc2nc(NCc3ccsc3)nc(NCc3ccnc(C(N)=O)c3)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
36,040,802 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCC#CCN | Cl.NCCS(=O)(=O)Nc1ccccc1 | CCC#CCNc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | sEH | 0 |
946,782 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCC1CCCC2(CCC2)C1O | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | BRD4 | 0 |
196,261,617 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Nc1ccc(F)cc1CO | CN1CCN(CCNc2nc(Nc3ccc(F)cc3CO)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
118,913,720 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cl.NCc1nc(-c2ccco2)n[nH]1 | CNC(=O)c1ccc(Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cc1F | sEH | 0 |
7,823,168 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)c1nc(N)sc1Br | C=CCC[C@@H](Nc1nc(Nc2nc(C(=O)OC)c(Br)s2)nc(Nc2nc(Cl)c(Cl)nc2C(=O)OC)n1)C(=O)N[Dy] | sEH | 0 |
198,966,205 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc2cccnc2c1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccc5cccnc5c4)nc(Nc4ccc(Cl)cc4C(=O)N[Dy])n3)nc12 | HSA | 0 |
66,899,696 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1ncccc1N | NCc1cc2c(s1)CCSC2 | Cc1ncccc1Nc1nc(NCc2cc3c(s2)CCSC3)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | sEH | 0 |
244,623,271 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | NCC1(CO)CC=CC1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCC2CC2)nc(NCC2(CO)CC=CC2)n1)N[Dy] | HSA | 0 |
151,639,111 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cn1ncc(C#N)c1N | COC(C)(CNc1nc(Nc2c(F)cccc2C(=O)N[Dy])nc(Nc2c(C#N)cnn2C)n1)C1CC1 | HSA | 0 |
245,550,093 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | NCCOc1cccnc1 | Cc1cnc(Cl)cc1Nc1nc(NCCOc2cccnc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
134,004,979 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cl.Cl.NCc1ccncc1C(F)(F)F | C#Cc1cccc(Nc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
128,329,502 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3cc(F)c(F)cc3Br)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)[nH]n1 | sEH | 0 |
214,509,788 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5cnccc5c4)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 0 |
55,447,655 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(Nc2ccc3ncoc3c2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | sEH | 0 |
251,728,796 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NCC(C)(F)F)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | sEH | 0 |
244,291,039 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Cl.NCCC1CC1 | COc1cc2c(cc1CNc1nc(NCCC3CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n1)OCO2 | HSA | 0 |
33,269,221 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCCC1CC2(CCC2)CO1 | CS(=O)(=O)Nc1cccc(N)c1 | COc1cc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3cccc(NS(C)(=O)=O)c3)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
20,918,012 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1CCC(CCN)CC1 | NCc1ccon1 | CCCCC(Nc1nc(NCCC2CCC(OC)CC2)nc(NCc2ccon2)n1)C(=O)N[Dy] | sEH | 0 |
287,708,550 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Nc1n[nH]c2cc(Cl)ccc12 | CC1CN(S(=O)(=O)CCNc2nc(Nc3n[nH]c4cc(Cl)ccc34)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)CC(C)O1 | BRD4 | 0 |
16,811,239 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1CCNC(=O)C1 | NCC1CS(=O)(=O)c2ccccc21 | CC(C)(C)OCC(Nc1nc(NCC2CCNC(=O)C2)nc(NCC2CS(=O)(=O)c3ccccc32)n1)C(=O)N[Dy] | HSA | 0 |
90,707,894 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Cc1cscc1CN | COc1cnc(CNc2nc(NCc3cscc3C)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)cn1 | sEH | 0 |
101,713,261 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc(C)nn3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)sn1 | HSA | 0 |
112,767,915 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)ncn1 | BRD4 | 0 |
276,165,475 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | Nc1nc(Cl)c2cc[nH]c2n1 | Cn1cc(CNc2nc(Nc3nc(Cl)c4cc[nH]c4n3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)c(Br)n1 | HSA | 0 |
277,911,695 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCN(CCCN)S(C)(=O)=O | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CCN(CCCNc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2ccc(CC(=O)N[Dy])cc2)n1)S(C)(=O)=O | sEH | 0 |
114,196,723 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | NCCOc1cccnc1 | O=C(N[Dy])[C@@H](Nc1nc(NCCOc2cccnc2)nc(Nc2ccc(Cl)cn2)n1)C1CCCCC1 | HSA | 0 |
274,298,119 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1c2ccccc2nc2ccccc12 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(C[C@H](Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2c3ccccc3nc3ccccc23)n1)c1ccc(F)cc1)N[Dy] | HSA | 0 |
152,214,550 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(NCCNC(=O)c3cccnc3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
111,546,001 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CC1CN(c2cc(CN)ccn2)CCO1 | Cc1cnc(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cn1 | HSA | 0 |
168,041,044 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Cc1nc(Cl)c(N)c(Cl)n1 | COc1ccc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3c(Cl)nc(C)nc3Cl)n2)c(Cl)c1 | HSA | 0 |
2,277,553 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCN(CCCN)S(C)(=O)=O | N#Cc1c(N)sc2c1CCCC2 | C#CC[C@@](C)(Nc1nc(NCCCN(CC)S(C)(=O)=O)nc(Nc2sc3c(c2C#N)CCCC3)n1)C(=O)N[Dy] | HSA | 0 |
35,920,308 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1ncc(F)cn1 | CC(C)(C)c1nnc(CN)s1.Cl | COc1ccc(C[C@H](Nc2nc(NCc3nnc(C(C)(C)C)s3)nc(Nc3ncc(F)cn3)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
214,536,897 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | COC1(C(F)(F)CN)CCOCC1.Cl | COC1(C(F)(F)CNc2nc(Nc3cccc(I)c3C(=O)N[Dy])nc(Nc3cccc4ocnc34)n2)CCOCC1 | BRD4 | 0 |
59,084,863 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1cc2c(cc1CNc1nc(NCC(c3ccc(OC)c(OC)c3)N3CCOCC3)nc(Nc3c(C)cccc3C(=O)N[Dy])n1)OCO2 | HSA | 0 |
28,731,744 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cc1cccc2sc(N)nc12 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2nc(-c3ccccc3C)cs2)nc(Nc2nc3c(C)cccc3s2)n1 | BRD4 | 0 |
108,838,591 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2cccc3[nH]ccc23)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | HSA | 0 |
258,994,946 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NC[C@]1(CO)COC[C@H]2CCCN21 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)c(CO)c1 | sEH | 0 |
199,200,937 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(Nc2ccc(F)cn2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
244,746,926 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1ccc(O)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(Nc3ccc(O)cc3C(F)(F)F)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)c([N+](=O)[O-])c1 | sEH | 0 |
197,763,750 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)s1 | BRD4 | 0 |
112,407,567 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cl.NCc1ncon1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2ncon2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 0 |
146,768,387 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | COc1cccc(N)c1F | COc1cccc(Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)c1F | sEH | 0 |
195,939,285 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.NCCOc1ccc(F)c(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)n2)cn1 | BRD4 | 0 |
125,981,383 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Nc1cnc(Cl)cn1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cnc(Cl)cn2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
9,377,049 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1csc(=O)[nH]1 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | C=CC[C@@H](Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(NCc2csc(=O)[nH]2)n1)C(=O)N[Dy] | BRD4 | 0 |
250,824,141 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cc1nc(CN)ccc1C(C)O.Cl.Cl | COc1cc(F)ccc1Nc1nc(NCc2ccc(C(C)O)c(C)n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 0 |
220,095,527 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cn1ncc2cc(N)ccc21 | CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(cnn4C)c3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)n1 | sEH | 0 |
137,264,248 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2nncs2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | HSA | 0 |
194,914,688 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cn3)nc(Nc3cccc4[nH]ccc34)n2)cnc1Br | sEH | 0 |
62,304,954 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COC(C)(CN)C1CC1 | CC(=O)c1cccc(N)c1 | COC(C)(CNc1nc(Nc2cccc(C(C)=O)c2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1)C1CC1 | BRD4 | 0 |
53,250,354 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | NCc1c(Br)cncc1Br | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2c(Br)cncc2Br)nc(Nc2ccc3c(c2)CCC3=O)n1 | BRD4 | 0 |
84,814,668 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2=O)cc1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(Nc2ccc(N3CCOCC3=O)cc2)n1 | BRD4 | 0 |
270,532,675 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cc1c(N)cccc1F | Cc1cc(C)c(Nc2nc(Nc3cccc(F)c3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c([N+](=O)[O-])c1 | HSA | 0 |
87,985,418 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(NCc2nnc3ncccn23)n1 | sEH | 0 |
116,686,705 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Nc1ccc2nccn2c1 | CCON(C)C(=O)CNc1nc(Nc2ccc3nccn3c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
230,122,178 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Nc1nc(Cl)c2cn[nH]c2n1 | COc1cc(CNc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c2ccccc2n1 | sEH | 0 |
74,730,262 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2nnc(C3CCOC3)[nH]2)n1 | HSA | 0 |
203,049,440 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCCc2nc3c(C)cccc3o2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | sEH | 0 |
47,229,892 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2ccc(O)cc2C)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | HSA | 0 |
250,659,693 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCC3CCCC(C)O3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1 | BRD4 | 0 |
122,049,101 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
126,732,450 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | Nc1ccc2cc(Br)ccc2c1 | Cc1cc(Cl)cc(Nc2nc(Nc3ccc4cc(Br)ccc4c3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
56,874,892 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COCCNC(=O)CN.Cl | CN1CC(CCN)CC1=O | COCCNC(=O)CNc1nc(NCCC2CC(=O)N(C)C2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | HSA | 0 |
183,705,201 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)n1 | BRD4 | 0 |
88,652,974 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3c(C)ccnc3Cl)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)n[nH]1 | HSA | 0 |
150,096,584 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Nc1cccc(OC(F)F)c1 | O=C(N[Dy])c1cc(F)c(Nc2nc(Nc3cccc(OC(F)F)c3)nc(Nc3c4ccccc4nc4ccccc34)n2)c(F)c1 | sEH | 0 |
29,003,131 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | COC1(OC)CC(CN)C1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCC2CC(OC)(OC)C2)nc(Nc2ccc(O)cc2Cl)n1 | HSA | 0 |
124,338,620 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Nc1cnccn1 | CN(CCNc1nc(Nc2cnccn2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)C1CCOCC1 | sEH | 0 |
147,913,390 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3c(Cl)cccc3C(=O)N[Dy])nc(Nc3c4c(cc5c3CCC5)CCC4)n2)[nH]n1 | HSA | 0 |
187,325,859 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1nccc(Cl)n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cncc(Cl)n3)nc(Nc3nccc(Cl)n3)n2)cc1[N+](=O)[O-] | BRD4 | 0 |
88,929,499 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3nccn3C)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c1 | HSA | 0 |
89,332,297 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cl.Cn1cc(CN)c(Br)n1 | C#Cc1ccc(Nc2nc(NCc3cn(C)nc3Br)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
75,253,633 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | NCC1(O)CCCC1 | CC1(F)CCN(CCNc2nc(NCC3(O)CCCC3)nc(NC3(C(=O)N[Dy])CC3)n2)C1 | HSA | 0 |
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