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 |
|---|---|---|---|---|---|---|
216,676,071 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Nc1nnc(S)s1 | O=C1CCCc2cc(Nc3nc(Nc4nnc(S)s4)nc(Nc4ccccc4C(=O)c4ccccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
174,828,436 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | HSA | 0 |
93,290,337 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCC(c3cncn3C)N3CCCC3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n1)OC(C)C2 | BRD4 | 0 |
43,051,738 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCC1CC2(C1)CC2(F)F | NCC1CC2(CC2)CO1 | CSc1ncc(Nc2nc(NCC3CC4(C3)CC4(F)F)nc(NCC3CC4(CC4)CO3)n2)c(C(=O)N[Dy])n1 | HSA | 0 |
154,048 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Cl.NCCc1ccno1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCc2ccno2)nc(NCC(=O)N2CCN(C)CC2)n1 | HSA | 0 |
203,019,421 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | Nc1nnn[nH]1 | Cc1cc(Nc2nc(Nc3nnn[nH]3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | HSA | 0 |
259,643,227 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cc1cc(Cl)ncc1N | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4cnc(Cl)cc4C)nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)c2cc1OC | HSA | 0 |
101,010,234 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | NCc1cc2c(s1)CCSC2 | O=C(NCCNc1nc(NCc2cc3c(s2)CCSC3)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)c1cccnc1 | BRD4 | 0 |
283,719,980 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NC(=N)CCCN)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | sEH | 0 |
184,928,247 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1ccc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(NCc3cc(F)cc(F)c3)n2)cc1Cl | BRD4 | 0 |
119,447,185 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | NCC1CCC(F)(F)CC1 | N#Cc1cc(F)ccc1Nc1nc(NCC2CCC(F)(F)CC2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | HSA | 0 |
28,976,438 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.NCCC1CC2(CCC2)CO1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCC2CC3(CCC3)CO2)nc(NCc2ccnc(C(N)=O)c2)n1 | sEH | 0 |
126,651,081 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | CN1CC(CN)CC1=O | COc1cccc(-c2cc(Nc3nc(NCC4CC(=O)N(C)C4)nc(N[C@H](Cc4ccccc4Cl)C(=O)N[Dy])n3)on2)c1 | BRD4 | 0 |
190,810,021 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Nc1ncco1 | CN1CC2(CCC1CNc1nc(Nc3ncco3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n1)CC2 | HSA | 0 |
26,865,381 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ncc(N)cc1C(F)(F)F | Cc1ccncc1N | COC(=O)CC(Nc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2cnccc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
204,489,134 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCC4CCCCC(F)(F)C4)nc(Nc4ccc([N+](=O)[O-])c(C(=O)N[Dy])c4)n3)sc2c1 | sEH | 0 |
282,092,147 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3ccnc(Cl)n3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
140,660,399 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | COC(=O)c1ccc2nc(N)sc2c1 | CCON(CC)C(=O)CNc1nc(Nc2nc3ccc(C(=O)OC)cc3s2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | sEH | 0 |
127,216,112 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2c3ccccc3nc3ccccc23)n1 | sEH | 0 |
245,119,824 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCCN2CCNC(=O)C2)nc(Nc2ncncc2Br)n1)N[Dy] | BRD4 | 0 |
178,505,064 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)n1 | BRD4 | 0 |
151,560,793 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | CC(F)(F)CN.Cl | CCS(=O)(=O)N1CC(CNc2nc(NCC(C)(F)F)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)C1 | HSA | 0 |
112,605,010 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1[nH]c(=O)ncc1F | Cc1ccc(Nc2nc(Nc3[nH]c(=O)ncc3F)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)cc1Br | HSA | 0 |
157,017,387 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C(=O)C1CCC(CN)O1.Cl | NCC1CS(=O)(=O)c2ccccc21 | CN(C)C(=O)C1CCC(CNc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)O1 | BRD4 | 0 |
16,821,386 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCc1nc2c(s1)COCC2 | Nc1ccc(OC(F)F)cc1 | CC(C)(C)OCC(Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2ccc(OC(F)F)cc2)n1)C(=O)N[Dy] | sEH | 0 |
95,511,874 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | HSA | 0 |
201,242,757 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.NCc1cc(F)c(Cl)cc1F | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(NCc3cc(F)c(Cl)cc3F)n2)c1F | BRD4 | 0 |
223,576,201 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cn1cc(N)cn1 | COc1c(F)ccc(F)c1CNc1nc(Nc2cnn(C)c2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | HSA | 0 |
275,326,837 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCCNC(=O)c1cccnc1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCCNC(=O)c3cccnc3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)cnc1Br | HSA | 0 |
206,951,646 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1ccc2cc(Nc3nc(Nc4nc5cccc(Br)n5n4)nc(Nc4nc(C5CC5)cs4)n3)ccc2c1 | BRD4 | 0 |
73,874,043 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3cc4cccnc4c4ncccc34)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c(C)c1Cl | BRD4 | 0 |
232,409,501 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2nnc(Cl)cc2C)nc(N2CCCC2C(=O)N[Dy])n1 | sEH | 0 |
39,529,646 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CS(=O)(=O)Nc1cccc(N)c1 | CC(CN)Cn1cccn1 | COc1cccc(Nc2nc(NCC(C)Cn3cccn3)nc(Nc3cccc(NS(C)(=O)=O)c3)n2)c1C(=O)N[Dy] | sEH | 0 |
126,393,205 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.Cl.NCc1nccc2[nH]ccc12 | CC(=O)Nc1cccc(Nc2nc(NCc3nccc4[nH]ccc34)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)n1 | HSA | 0 |
285,242,289 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2ccccc2Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
202,357,969 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(NCc3cc(=O)c(O)co3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
290,174,978 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Cc1cc(Nc2nc(NCC3(OCCO)CCS(=O)(=O)C3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)ncc1Cl | sEH | 0 |
277,452,916 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCC(O)COc3ccccc3Br)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)nc1 | HSA | 0 |
159,956,979 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2ccc(Cl)cc2F)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | BRD4 | 0 |
163,272,344 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | NCc1nc2ccccc2s1 | O=C(O)c1cc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)cc(C(=O)N[Dy])c1 | sEH | 0 |
25,150,292 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CCC(CN)Oc1ccccc1C.Cl | Cc1cscc1CN | CCC(CNc1nc(NCc2cscc2C)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 0 |
291,375,563 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CN1CCN(C(=O)CN)CC1 | CN1CCN(C(=O)CNc2nc(NCCn3cnc4ccsc4c3=O)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)CC1 | sEH | 0 |
48,776,946 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1ccc(N2CCCC2=O)cc1 | Cc1cc(Br)c(Nc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
180,461,049 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NC3=C(C#N)CCC3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)sn1 | BRD4 | 0 |
289,864,420 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cl.NCc1cc(=O)[nH]c2ccccc12 | CC(F)(F)CNc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
48,081,177 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Br.NCc1cccc(Br)n1 | Cc1cc(Br)c(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(NCc3cccc(Br)n3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
62,294,135 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCCC(=O)NCc1ccccc1 | COC(=O)c1cncc(Nc2nc(NCCC(=O)NCc3ccccc3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c1 | sEH | 0 |
67,151,416 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cn1cncc1C(CN)N1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(c4cncn4C)N4CCCC4)nc(N[C@@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 0 |
170,342,264 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)c(C)n1 | sEH | 0 |
282,335,314 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1ccc2c(c1)CNC2=O | CN1CCO[C@@H](CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N3CSC[C@H]3C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | HSA | 0 |
151,309,667 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | NCC12CC=CC(C1)OC2 | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCC23CC=CC(C2)OC3)nc(Nc2ccc3c(c2)oc2ccccc23)n1 | sEH | 0 |
294,851,775 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1cncc1C(CN)N1CCCC1 | Cl.NCC1CCOCC12CCCC2 | Cn1cncc1C(CNc1nc(NCC2CCOCC23CCCC3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1)N1CCCC1 | BRD4 | 0 |
293,053,371 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(Nc2ncccc2F)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
175,972,343 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCC4CCC5(CCC5)CO4)nc(Nc4cc(F)ccc4C(=O)N[Dy])n3)on2)c1 | sEH | 0 |
166,885,495 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | NCc1cnc(-c2ccccc2)s1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2cnc(-c3ccccc3)s2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 0 |
107,335,243 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | NCc1ccsc1Br | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCc2ccsc2Br)nc(NCC2CCN(c3ccc(Br)cc3)C2)n1 | HSA | 0 |
131,225,276 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2cc3n(n2)CCCO3)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
21,647,960 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2[nH]ncc2c1 | Nc1nc(Cl)c2[nH]cnc2n1 | CCCCC(Nc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)C(=O)N[Dy] | sEH | 0 |
50,336,377 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | COCC1(CNc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)CCCCC1 | HSA | 0 |
251,077,775 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | C=CCSCCN | C=CCSCCNc1nc(NCc2cccc(-n3ccnn3)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 0 |
11,099,897 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(C)(CN)C1CC1 | NCCOc1cccnc1 | COC(C)(CNc1nc(NCCOc2cccnc2)nc(N[C@@H](Cc2ccc(C(C)=O)cc2)C(=O)N[Dy])n1)C1CC1 | sEH | 0 |
43,725,321 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CC2(CCC1CN)CC2.Cl.Cl | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(NCC2CCC3(CC3)CN2C)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | BRD4 | 0 |
272,913,702 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCC(F)(F)C(N)=O)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
41,901,353 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Nc1ccc2ncccc2c1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(Nc3ccc4ncccc4c3)n2)c1 | sEH | 0 |
261,677,384 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | COC(CNc1nc(NCCCN2C(=O)NC(C)(C)C2=O)nc(N2CCC[C@H]2CC(=O)N[Dy])n1)C1CCOC1 | sEH | 0 |
51,196,581 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2C)nc(Nc2ncncc2Br)n1 | BRD4 | 0 |
97,648,613 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(Nc4nccn4C)nc(N[C@@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)CCCO2)cn1 | sEH | 0 |
145,377,403 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCc2ccc3scnc3c2)n1 | HSA | 0 |
245,595,425 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NCC3CCNC(=O)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c(F)c1 | sEH | 0 |
207,150,323 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCC3(CC3)CN2C)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | sEH | 0 |
159,996,390 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)cn1 | BRD4 | 0 |
236,499,536 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC1CCCC(CN)O1 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCC3CCCC(C)O3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cn1 | sEH | 0 |
242,359,382 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Nc1ccccc1-c1nnn[nH]1 | O=C(COc1cccc(-c2csc(Nc3nc(NCc4ccc[n+]([O-])c4)nc(Nc4ccccc4-c4nnn[nH]4)n3)n2)c1)N[Dy] | sEH | 0 |
173,449,913 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | CS(=O)(=O)c1ccc(N)cc1 | COCOCCCNc1nc(Nc2ccc(S(C)(=O)=O)cc2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
266,624,935 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.NCC1Cc2ccccc2NC1=O | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(NCC2Cc3ccccc3NC2=O)n1)N[Dy] | HSA | 0 |
172,142,712 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)C(=O)NCCN.Cl | Nc1nc(Cl)c2cc[nH]c2n1 | C=C(C)C(=O)NCCNc1nc(Nc2nc(Cl)c3cc[nH]c3n2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
192,915,324 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Nc1nccs1 | CC1(CCCCNc2nc(Nc3nccs3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)OCCO1 | BRD4 | 0 |
27,291,334 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)n2)c1 | HSA | 0 |
2,753,545 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Nc1ccc2c(c1)CNC2=O | C#CC[C@@](C)(Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | HSA | 0 |
246,338,391 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | NCc1nc2ccccc2s1 | CCON(C)C(=O)CNc1nc(NCc2nc3ccccc3s2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | BRD4 | 0 |
92,292,096 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCC[C@@H]4COC[C@H]4O)nc(N[C@@H](Cc4cc(F)c(F)c(F)c4)C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | BRD4 | 0 |
250,510,965 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1cccc(F)n1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(Nc2cccc(F)n2)nc(Nc2cncc(Cl)n2)n1)N[Dy] | BRD4 | 0 |
48,733,194 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1c(F)cccc1N1CCCC1 | NCCC(=O)NC1CCCC1 | Cc1cc(Br)c(Nc2nc(NCCC(=O)NC3CCCC3)nc(NCc3c(F)cccc3N3CCCC3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
94,313,666 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)N2CCOCC2)cc1OC | sEH | 0 |
239,930,755 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | CCN(CCCN)S(C)(=O)=O | CCN(CCCNc1nc(NCC(=O)N[Dy])nc(Nc2ccnc(OC)c2)n1)S(C)(=O)=O | HSA | 0 |
197,213,775 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cc1nnsc1CN | C=CCSCCNc1nc(NCc2snnc2C)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
19,728,322 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOCCCN | Nc1cc(Cl)c(O)c(Cl)c1 | CCOCCCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(NC(C(=O)N[Dy])C(C)CC)n1 | HSA | 0 |
193,899,567 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | NCc1cccnc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccnc3)nc(Nc3ncc(F)cn3)n2)c(OC(F)(F)F)c1 | BRD4 | 0 |
9,710,093 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ncccc12 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | C=CC[C@@H](Nc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2cccc3ncccc23)n1)C(=O)N[Dy] | sEH | 0 |
185,367,128 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CN1CC(CN)CC1=O | CN1CCN(Cc2ccc(Nc3nc(NCC4CC(=O)N(C)C4)nc(Nc4ccc(C(=O)N[Dy])c(F)c4)n3)cc2C(F)(F)F)CC1 | sEH | 0 |
133,473,586 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | Nc1ncc(-c2ccccc2)s1 | NC(=O)CC1COC(CNc2nc(Nc3ncc(-c4ccccc4)s3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)C1 | HSA | 0 |
115,079,239 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Cl.NCCOc1ccc(F)c(F)c1 | Cn1cncc1C(CNc1nc(NCCOc2ccc(F)c(F)c2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1)N1CCCC1 | HSA | 0 |
78,064,937 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc(C#N)cc3)nc(NC3(C(=O)N[Dy])CCCC3)n2)sc1Br | sEH | 0 |
258,792,159 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.NCCC1CCCC1(F)F | NCc1ccc2[nH]ccc2c1 | O=C(C[C@@H](Nc1nc(NCCC2CCCC2(F)F)nc(NCc2ccc3[nH]ccc3c2)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 0 |
281,623,806 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CN1CCO[C@@H](CNc2nc(NCC(=O)N3CCCO3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | BRD4 | 0 |
26,657,405 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | Nc1ccc(F)cc1CO | COC(=O)CC(Nc1nc(NCc2cnsc2)nc(Nc2ccc(F)cc2CO)n1)C(=O)N[Dy] | sEH | 0 |
90,901,301 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCc2cnc(-c3ccccc3)o2)n1 | sEH | 0 |
92,692,159 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | CC(CN)S(C)=O | CCC(CNc1nc(NCC(C)S(C)=O)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 0 |
151,505,958 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Nc1c(F)cccc1F | CC1(C)OB(c2ccc(Nc3nc(Nc4c(F)cccc4F)nc(Nc4c(F)cccc4C(=O)N[Dy])n3)cc2)OC1(C)C | BRD4 | 0 |
43,103,925 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCCNC(N)=O | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCCNC(N)=O)nc(Nc2cnc(SC)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
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