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 |
|---|---|---|---|---|---|---|
66,201,041 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1ccnc(-n2cncn2)c1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCc3ccnc(-n4cncn4)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)o1 | sEH | 0 |
93,855,323 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | COCCNC(=O)CN.Cl | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC(=O)NCCOC)nc(N[C@@H](Cc4ccc(C(F)(F)F)cc4)C(=O)N[Dy])n3)cc2)ccn1 | sEH | 0 |
100,877,760 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCc2cccc3cc[nH]c23)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)OC | BRD4 | 0 |
124,628,537 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | CC1CC(CN)C(C)O1 | Cc1nc(Nc2nc(NCC3CC(C)OC3C)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
2,046,190 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCC2=O | N#Cc1cc(F)ccc1N | C#CC[C@@H](Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2ccc(F)cc2C#N)n1)C(=O)N[Dy] | HSA | 0 |
292,157,405 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | NCc1c(Br)cncc1Br | COC(=O)c1cc(Nc2nc(NCc3c(Br)cncc3Br)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)ccc1C | sEH | 0 |
106,260,424 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NCCC3CCCC3(F)F)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c(F)c1 | HSA | 0 |
131,592,793 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3cc(Cl)cnc3Cl)n2)C1 | HSA | 0 |
246,118,442 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)sc2c1CCCC2 | sEH | 0 |
94,648,716 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2ccc3c(c2)CNCC3)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
228,630,369 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2=O)cc1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc(N4CCOCC4=O)cc3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)[nH]1 | BRD4 | 0 |
118,184,933 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Nc1nc(Cl)c2[nH]cnc2n1 | Cn1cc(CNc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)c(=O)[nH]c1=O | sEH | 0 |
231,708,459 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCC3(O)CCCC3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)n[nH]1 | BRD4 | 0 |
191,852,353 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | COc1ccc(N)cc1OC | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)c1 | HSA | 0 |
96,205,427 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | sEH | 0 |
36,533,607 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC1OCCc2ccsc21 | COc1cc(CN)sn1.Cl.Cl | COc1ccc(Nc2nc(NCc3cc(OC)ns3)nc(NCC3OCCc4ccsc43)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
201,778,159 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Cc1nn(CCN)c(C)c1Cl | COCOCCCNc1nc(NCCn2nc(C)c(Cl)c2C)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
228,024,505 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CSc1ccc(CNc2nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)cc1C#N | HSA | 0 |
195,077,256 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cl.Cl.NCc1cc2n(n1)CCCO2 | CC(CNc1nc(NCc2cc3n(n2)CCCO3)nc(Nc2ccc(C(=O)N[Dy])nc2)n1)S(N)(=O)=O | BRD4 | 0 |
269,358,324 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Cl.NCc1cocn1 | COc1ccc(CNc2nc(NCc3cocn3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1C#N | BRD4 | 0 |
25,661,911 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Nc1cccc(F)n1 | CN(c1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2cccc(F)n2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | HSA | 0 |
36,115,030 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CNC(=O)C(O)CN.Cl | Cc1nnsc1CN | CNC(=O)C(O)CNc1nc(NCc2snnc2C)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | HSA | 0 |
72,627,986 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NC/C=C/Br)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)n1 | sEH | 0 |
108,353,409 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCc4cccc(-n5ccnn5)c4)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccc2n1 | BRD4 | 0 |
61,457,465 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cc1cc(N)ccc1F | Cc1nnc(CCCNc2nc(Nc3ccc(F)c(C)c3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)s1 | sEH | 0 |
1,156,415 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(O)(CN)CN1CCOCC1 | Cn1ncc2cc(N)ccc21 | C#CC[C@@H](Nc1nc(NCC(C)(O)CN2CCOCC2)nc(Nc2ccc3c(cnn3C)c2)n1)C(=O)N[Dy] | sEH | 0 |
76,077,509 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(NC3(C(=O)N[Dy])CC3)n2)n1 | sEH | 0 |
10,527,205 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC1=NC(=O)CS1 | Cc1cc(N)ccc1Cl | C=CC[C@H](Nc1nc(NC2=NC(=O)CS2)nc(Nc2ccc(Cl)c(C)c2)n1)C(=O)N[Dy] | HSA | 0 |
145,219,275 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CSc1ccc(CNc2nc(NCc3c(C)cc(C)[nH]c3=O)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)cc1C#N | BRD4 | 0 |
63,725,689 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.N#CC1(NC(=O)CN)CC1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCC(=O)NC3(C#N)CC3)n2)cc1 | HSA | 0 |
100,516,839 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | NCC(O)COc1cccc(Cl)c1Cl | COc1cnc(CNc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
197,577,335 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Nc1ccc2nccnc2c1Br | Cc1cc(Nc2nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)nc(Nc3ccc4nccnc4c3Br)n2)on1 | sEH | 0 |
61,858,859 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | NCc1nccs1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2nccs2)nc(Nc2cc(Br)ccn2)n1 | sEH | 0 |
122,357,385 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | NCCN1CC2CCC1C2 | Cc1cc(C#N)cnc1Nc1nc(NCCN2CC3CCC2C3)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
107,401,659 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | BRD4 | 0 |
45,312,951 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | BRD4 | 0 |
108,236,160 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2cc(Cl)c([N+](=O)[O-])cc2C)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
13,480 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Cl.NCC(=O)NC1CCC1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(=O)NC2CCC2)nc(NCC2CCC(=C)CC2)n1 | HSA | 0 |
24,791,816 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCc1cccnc1 | Cc1cc(Cl)ncc1N | CCc1cccc(Nc2nc(NCc3cccnc3)nc(Nc3cnc(Cl)cc3C)n2)c1C(=O)N[Dy] | sEH | 0 |
287,188,217 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCCN1CC2CCC1C2 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCCN2CC3CCC2C3)nc(NCc2cnc3n2CCOC3)n1 | sEH | 0 |
150,627,650 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | COc1ccccc1OCCCCNc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | sEH | 0 |
134,797,387 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NCc2c(F)cccc2N2CCCC2)n1 | HSA | 0 |
126,947,434 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | HSA | 0 |
47,271,559 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CC(CCN)S(C)=O | Cc1cnc(Nc2nc(NCCC(C)S(C)=O)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)cn1 | HSA | 0 |
18,654,540 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCn1cc2cc(N)ccc2n1 | COc1ccnc(N)n1 | CCn1cc2cc(Nc3nc(Nc4nccc(OC)n4)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)ccc2n1 | BRD4 | 0 |
37,160,952 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCOCCCN | Nc1nc2ccc(Cl)cc2o1 | CCOCCCNc1nc(Nc2nc3ccc(Cl)cc3o2)nc(N[C@H](C(=O)N[Dy])c2ccc(OC)cc2)n1 | BRD4 | 0 |
151,804,477 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3c(F)cccc3C(=O)N[Dy])nc(Nc3cc(C)nn3C(C)C)n2)cc1CN1CCOCC1 | HSA | 0 |
5,160,924 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(-c2ccccc2)[nH]n1 | Nc1ccc(C(=O)N2CCOCC2)cc1 | C#CC[C@H](Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1)C(=O)N[Dy] | BRD4 | 0 |
111,387,737 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1ccc(F)c(N)c1 | COc1ccc(Nc2nc(Nc3cc(C)ccc3F)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cc1OC | sEH | 0 |
204,721,027 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | NCCCCN1CCCC1 | O=C(N[Dy])c1cc(Nc2nc(NCCCCN3CCCC3)nc(Nc3cccc4[nH]ccc34)n2)ccc1[N+](=O)[O-] | HSA | 0 |
108,690,339 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3c(F)cccc3F)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c(C)c1Cl | BRD4 | 0 |
287,674,653 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Nc1n[nH]c2c(F)c(F)ccc12 | CC(CNc1nc(Nc2n[nH]c3c(F)c(F)ccc23)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1)N1CCC1 | BRD4 | 0 |
64,498,918 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC1CCC(CCN)CC1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCCC2CCC(OC)CC2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
217,181,306 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cl.NCC1CCCOC1 | Cc1cc(Nc2nc(NCC3CCCOC3)nc(Nc3cccnc3C(=O)N[Dy])n2)ncc1Cl | sEH | 0 |
1,515,607 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(Cl)nc1N | N#Cc1ccc2nc(N)sc2c1 | C#CC[C@@H](Nc1nc(Nc2nc3ccc(C#N)cc3s2)nc(Nc2nc(Cl)ncc2C)n1)C(=O)N[Dy] | HSA | 0 |
57,249,678 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCCN1C(=O)CCC1=O | N#Cc1cc(N)ccc1Cl | Cc1ccc(C[C@H](Nc2nc(NCCCN3C(=O)CCC3=O)nc(Nc3ccc(Cl)c(C#N)c3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
731,561 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1c2c(cc3c1CCC3)CCC2 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(O)COc2ccccc2Br)nc(Nc2c3c(cc4c2CCC4)CCC3)n1 | sEH | 0 |
167,807,331 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)n2)o1 | BRD4 | 0 |
6,998,653 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC(=O)Nc1nccs1 | NCc1cn(C(F)F)c2ccccc12 | C=CCC(Nc1nc(NCC(=O)Nc2nccs2)nc(NCc2cn(C(F)F)c3ccccc23)n1)C(=O)N[Dy] | HSA | 0 |
134,133,740 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | N#Cc1ccnc(N)c1 | CCSCCNc1nc(Nc2cc(C#N)ccn2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
158,502,927 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc2c(s1)COCC2 | Cn1cc(Nc2nc(Nc3nc4c(s3)COCC4)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 0 |
87,509,243 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Cc1csc(N)n1 | Cc1cc(F)cc(Nc2nc(Nc3nc(C)cs3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
90,916,558 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 0 |
148,258,373 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | NCc1nc2ccccc2s1 | CCC(CNc1nc(NCc2nc3ccccc3s2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 0 |
64,889,453 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)C(C)O1 | sEH | 0 |
219,136,615 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CCN)CC1 | CN(Cc1ccco1)Cc1ccccc1CN | CN1CCN(C(=O)CCNc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
231,783,723 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | BRD4 | 0 |
247,756,574 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | NCc1ccon1 | Cc1nncn1CCCNc1nc(NCc2ccon2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | sEH | 0 |
53,627,940 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | COc1cc(CN)c2ccccc2n1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | COc1cc(CNc2nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)c2ccccc2n1 | BRD4 | 0 |
27,465,290 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1c(F)cc(N)cc1F | CC(CN)OC(C)(C)C.Cl | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC(C)OC(C)(C)C)nc(Nc3cc(F)c(OC)c(F)c3)n2)c1 | sEH | 0 |
224,804,739 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cl.NCCn1cnnn1 | Cc1cc(Nc2nc(NCCn3cnnn3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)ncc1Cl | BRD4 | 0 |
82,032,660 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | NCCC1OCCc2ccccc21 | CSc1ccc(CNc2nc(NCCC3OCCc4ccccc43)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C#N | BRD4 | 0 |
10,832,710 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(Cl)cc2)cs1 | NCc1nc2c(s1)CCCC2 | C=CC[C@H](Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)N[Dy] | HSA | 0 |
250,558,415 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | N#Cc1ccnc(N)c1 | N#Cc1ccnc(Nc2nc(Nc3ncccc3CO)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | sEH | 0 |
82,592,826 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1cc(Cl)ccn1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(-n4cccc4)cc3)nc(Nc3cc(Cl)ccn3)n2)CC1 | BRD4 | 0 |
214,652,101 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1ncc[nH]c1=O | CC(=O)SCCNc1nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])nc(Nc2ncc[nH]c2=O)n1 | HSA | 0 |
119,628,090 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCc2cc(C(F)(F)F)co2)nc(Nc2ccc(-c3ncc[nH]3)cc2)n1 | BRD4 | 0 |
237,382,482 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2c(c1)oc1ccccc12 | Nc1cc(F)cc(F)c1 | O=C(CC(Nc1nc(Nc2cc(F)cc(F)c2)nc(Nc2ccc3c(c2)oc2ccccc23)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 0 |
25,012,829 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1nc(Cl)ncc1Cl | Nc1nc2ccc(Cl)cc2o1 | CCc1cccc(Nc2nc(Nc3nc4ccc(Cl)cc4o3)nc(Nc3nc(Cl)ncc3Cl)n2)c1C(=O)N[Dy] | sEH | 0 |
158,128,046 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | CN1CCN(Cc2ccc(Nc3nc(Nc4nc(Cl)c(C=O)c(Cl)n4)nc(Nc4cc(Br)c(F)cc4C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | sEH | 0 |
186,379,242 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cl.Cl.NCCn1cc(C2CC2)nn1 | CC1(F)CCN(CCNc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)C1 | BRD4 | 0 |
292,278,363 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cc1cc(N)ccc1O | COc1nc(Cl)ncc1Nc1nc(Nc2ccc(O)c(C)c2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
176,991,382 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
143,350,145 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NC[C@@H]3CCCO3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)c(C#N)c1C | sEH | 0 |
221,950,380 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Nc1cnc(Br)cn1 | O=C(N[Dy])c1ccncc1Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2cnc(Br)cn2)n1 | BRD4 | 0 |
114,425,014 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCc3ncoc3C(C)(C)C)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)c1 | HSA | 0 |
115,616,075 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cl.NCC1CCCC1 | CN(C)c1nc(Cl)c(CNc2nc(NCC3CCCC3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)s1 | sEH | 0 |
22,421,549 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.NC[C@@H]1CCCO1 | Cl.NCC1CCC2(CCC2)CO1 | CCOc1cc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(NC[C@@H]3CCCO3)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
185,394,549 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(OC)c(OC)cc1N | Cl.NC1CCC(=O)CC1 | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(F)c2)nc(NC2CCC(=O)CC2)n1 | BRD4 | 0 |
128,314,671 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cl.NCCC1CC1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCCC2CC2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | BRD4 | 0 |
3,034,960 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)ccc1F | CCOC(=O)c1sc(N)nc1C | C#CC[C@@](C)(Nc1nc(Nc2nc(C)c(C(=O)OCC)s2)nc(Nc2cc(Cl)ccc2F)n1)C(=O)N[Dy] | HSA | 0 |
15,232,600 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Nc1ncccc1CO | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3ncccc3CO)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)nn1 | HSA | 0 |
290,665,131 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | NCc1cn(C(F)F)c2ccccc12 | O=C(N[Dy])[C@H]1CCN1c1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2cc(Cl)ncn2)n1 | BRD4 | 0 |
4,292,163 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Cc1cc(F)ccc1N | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2cncc(Cl)n2)nc(Nc2ccc(F)cc2C)n1 | BRD4 | 0 |
201,068,061 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(NCCC[C@@H]2NC(=O)NC2=O)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1)NC1CCC1 | BRD4 | 0 |
124,523,930 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCc3cncc(Br)c3C)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)s1 | sEH | 0 |
223,005,741 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Nc1ccnc(Cl)n1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCC4CCC(C(F)F)CC4)nc(Nc4ccnc(Cl)n4)n3)n2)cc1 | BRD4 | 0 |
161,392,593 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Nc1ncnc2[nH]cnc12 | CN1CCN(C(=O)CNc2nc(Nc3cc(Br)cnc3C(=O)N[Dy])nc(Nc3ncnc4[nH]cnc34)n2)CC1 | BRD4 | 0 |
188,629,223 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCC2CCC3(CC3)CN2C)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | sEH | 0 |
40,719,735 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1cc(Cl)nnc1Cl | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2c(C)nn(-c3ccccc3C)c2C)nc(Nc2cc(Cl)nnc2Cl)n1 | BRD4 | 0 |
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