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 |
|---|---|---|---|---|---|---|
72,107,247 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Nc1cc(C(F)(F)F)cnc1Cl | COC(=O)c1occc1Nc1nc(Nc2cc(C(F)(F)F)cnc2Cl)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
267,630,512 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Nc1nccc(-c2cccnc2)n1 | N#Cc1cccc(Nc2nc(Nc3nccc(-c4cccnc4)n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)n1 | sEH | 0 |
210,893,396 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)CCOCC1 | sEH | 0 |
49,795,562 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCCC3SCCS3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
101,775,232 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NC(=N)CCCN)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
44,133,952 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC12CC3CC(CC(C3)C1)C2 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[Dy] | HSA | 0 |
93,767,419 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Nc1c2ccccc2nc2ccccc12 | CC1(F)CCN(CCNc2nc(Nc3c4ccccc4nc4ccccc34)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)C1 | HSA | 0 |
249,398,431 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3cccnc3F)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)[nH]n1 | HSA | 0 |
237,816,600 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CS(=O)(=O)c1ccc(N)cc1 | NCc1nc(-c2ccsc2)no1 | CS(=O)(=O)c1ccc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)cc1 | BRD4 | 0 |
165,691,005 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | CCC(CC)(CNc1nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1)OC | BRD4 | 0 |
151,937,901 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
133,682,910 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCCCCN3CCCC3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)o1 | BRD4 | 0 |
84,274,358 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | Nc1ccc2ncccc2c1 | Cc1ccc(F)c(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc4ncccc4c3)n2)c1 | sEH | 0 |
205,633,842 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.Cl.NCc1ncc[nH]1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(NCc2ncc[nH]2)n1 | BRD4 | 0 |
109,489,116 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCC(F)(F)C4CC4)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)c2cc1OC | BRD4 | 0 |
172,665,702 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cl.NCC(=O)NC1CCC1 | Cn1cc(CNc2nc(NCC(=O)NC3CCC3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)c(=O)[nH]c1=O | BRD4 | 0 |
250,305,703 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1c2ccccc2nc2ccccc12 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2c3ccccc3nc3ccccc23)n1)N[Dy] | HSA | 0 |
15,519,103 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COc1ccc(N)cc1OC | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | COc1ccc(Nc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)cc1OC | HSA | 0 |
270,630,838 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(Nc3nccnc3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)s1 | HSA | 0 |
31,858,639 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | COc1ccc(N)cc1Cl.Cl | NCc1nc2ccccc2s1 | COc1cc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3ccc(OC)c(Cl)c3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
270,234,547 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1ncnc(Cl)c1Cl | CC(C)Cn1cnc2c(Nc3nc(Nc4ncnc(Cl)c4Cl)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)nc3ccccc3c21 | HSA | 0 |
273,634,725 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | COC(=O)c1cc(N)ccc1Cl | NCC(c1cccs1)N1CCOCC1 | COC(=O)c1cc(Nc2nc(NCC(c3cccs3)N3CCOCC3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)ccc1Cl | BRD4 | 0 |
258,978,516 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCCN1CC2CCC1C2 | NCc1cccc2c1OCO2 | O=C(C[C@@H](Nc1nc(NCCN2CC3CCC2C3)nc(NCc2cccc3c2OCO3)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 0 |
62,149,863 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Nc1ccc(Cl)cn1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4ccc(Cl)cn4)nc(N[C@H](Cc4cn(C)c5ccccc45)C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | BRD4 | 0 |
113,172,909 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(N[Dy])[C@@H](Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(Nc2ccc3c(c2)OCCCO3)n1)C1CCCC1 | BRD4 | 0 |
49,906,093 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | NCc1nc(-c2ccsc2)no1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2ccc(-c3ccccc3)cn2)n1 | HSA | 0 |
23,672,662 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(Nc2cc(OC)c(C(=O)N[Dy])cc2S(=O)(=O)CC)n1 | HSA | 0 |
161,014,854 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | NCc1ccon1 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(NCc2ccon2)nc(Nc2cc(Cl)nnc2Cl)n1 | BRD4 | 0 |
207,360,104 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | N#Cc1nc[nH]c1N | Cc1cc(Cl)cc(Nc2nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)nc(Nc3[nH]cnc3C#N)n2)c1 | sEH | 0 |
266,649,449 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | NCc1ccncn1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2ccncn2)nc(NCc2ccccc2N2CCOCC2)n1)N[Dy] | sEH | 0 |
251,227,701 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1 | BRD4 | 0 |
237,329,882 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc(F)cc1F | Cl.NCC(F)(F)C(N)=O | NC(=O)C(F)(F)CNc1nc(Nc2ccc(F)cc2F)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 0 |
19,915,916 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)NC1CCCC1CN.Cl | CNC(=O)C(O)CN.Cl | CCC(C)C(Nc1nc(NCC(O)C(=O)NC)nc(NCC2CCCC2NS(C)(=O)=O)n1)C(=O)N[Dy] | sEH | 0 |
200,745,974 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cl.NCC1CNC(=O)C1 | COc1cccc(Nc2nc(NCC3CNC(=O)C3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c1F | sEH | 0 |
167,552,185 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3cc(Cl)nnc3Cl)nc(Nc3cc(Br)cn4ccnc34)n2)c1 | HSA | 0 |
214,418,401 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(Nc2cccc(I)c2C(=O)N[Dy])nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 0 |
4,019,914 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Nc1ncc([N+](=O)[O-])s1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC23CCCC(CO2)C3)nc(Nc2ncc([N+](=O)[O-])s2)n1 | HSA | 0 |
159,784,920 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1ccc2cc(Br)ccc2c1 | O=C1CSC(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3ccc4cc(Br)ccc4c3)n2)=N1 | BRD4 | 0 |
7,480,457 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])c(F)c1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | C=CCC(Nc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(Nc2nc(Cl)c(C=O)c(Cl)n2)n1)C(=O)N[Dy] | sEH | 0 |
55,186,077 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Cl.Cl.NCc1ccc2scnc2c1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2ccc3scnc3c2)nc(Nc2cccc(C#N)n2)n1 | BRD4 | 0 |
235,284,958 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1nc(F)cc(F)n1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])C1CN(c2nc(Nc3nc(F)cc(F)n3)nc(Nc3ncnc4[nH]ncc34)n2)C1 | HSA | 0 |
226,744,878 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCn1cc2cc(Nc3nc(NCC45CC6CC(CC(C6)C4)C5)nc(Nc4nc5ccc(C(=O)N[Dy])cc5s4)n3)ccc2n1 | BRD4 | 0 |
130,178,390 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | NCC(c1cccc(F)c1)N1CCOCC1 | N#CC1(NC(=O)CNc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)CC1 | sEH | 0 |
69,758,754 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.NCCNC(=O)c1ccn[nH]1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)CC1 | BRD4 | 0 |
35,714,072 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1cc(Cl)c(F)c(Cl)c1 | Nc1cncc(Cl)n1 | COc1ccc(C[C@H](Nc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(Nc3cncc(Cl)n3)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
184,126,728 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cl.NCc1cc(Br)no1 | C#Cc1cccc(Nc2nc(NCc3cc(Br)no3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)c1 | BRD4 | 0 |
83,669,525 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3cc(N4CCCC4)ccn3)n2)CC1 | sEH | 0 |
261,737 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | CCC1COCCN1CCN.Cl.Cl | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCN2CCOCC2CC)nc(NCc2ccc(OC)c(C#N)c2)n1 | sEH | 0 |
123,450,707 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cc1cc(C)c(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | sEH | 0 |
275,785,290 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC(=O)N3CCN(C)CC3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)cc1 | BRD4 | 0 |
199,054,866 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCCC2OCCc3ccccc32)nc(Nc2ccc(N3CCCC3=O)cc2)n1 | BRD4 | 0 |
156,244,038 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cc1sc(CCNc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)nc1-c1ccccc1 | BRD4 | 0 |
86,147,317 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CS(=O)CC(O)CN.Cl | CC1CN(S(=O)(=O)CCNc2nc(NCC(O)CS(C)=O)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)CC(C)O1 | HSA | 0 |
19,826,197 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(CN)CCOC1.Cl | Nc1nc(Cl)ncc1Cl | CCC(C)C(Nc1nc(NCC2(OC)CCOC2)nc(Nc2nc(Cl)ncc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
281,040,339 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(Nc3nc(F)cc(F)n3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)c(C#N)c1C | BRD4 | 0 |
91,667,373 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2ccccc2Nc2nc(Nc3ccccc3CN3CCN(C)CC3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
68,835,245 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1cscc1N.Cl | Nc1cc(Br)ccn1 | COC(=O)c1cscc1Nc1nc(Nc2cc(Br)ccn2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | sEH | 0 |
46,840,194 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1nc2ccccc2[nH]1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2nc3ccccc3[nH]2)nc(Nc2ncncc2Br)n1 | BRD4 | 0 |
120,818,423 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCOCC2)c1 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(Nc3cccc(N4CCOCC4)c3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)sc2c1CCCC2 | sEH | 0 |
179,157,568 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cccnc1=O | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCCn4cccnc4=O)nc(Nc4cc5ccccc5cc4C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
259,252,265 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ncc(-c2ccccc2)s1 | Cl.NCc1ccc[nH]c1=O | O=C(C[C@@H](Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2ncc(-c3ccccc3)s2)n1)c1cccc(Cl)c1)N[Dy] | sEH | 0 |
148,989,600 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCc4cccnc4)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)CCCO2)cn1 | BRD4 | 0 |
281,353,762 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(OC)nc4)nc(N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[Dy])n3)cc2)ccn1 | HSA | 0 |
91,309,938 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | BRD4 | 0 |
32,547,169 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1ccc2c(c1)CCC2=O | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1 | HSA | 0 |
3,835,119 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cl.NCC1CC2CC1C1CC21 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC2CC3CC2C2CC32)nc(NCC2CC3CC2C2CC32)n1 | BRD4 | 0 |
114,548,078 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CS(=O)(=O)c1ccc(N)cc1F | CN1CCO[C@@H](CNc2nc(Nc3ccc(S(C)(=O)=O)c(F)c3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)[C@@H]1c1cnn(C)c1 | sEH | 0 |
112,497,132 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | NCC1CSCCN1Cc1ccccc1 | COc1ccnc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)n1 | BRD4 | 0 |
255,126,031 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COC(=O)c1ccnc(N)c1 | Cl.NCC1Cc2ccccc2NC1=O | COC(=O)c1ccnc(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | HSA | 0 |
147,406,680 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.NCC1CCC2(CCC2)CO1 | Cc1c(CNc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)oc2ccc(F)cc12 | BRD4 | 0 |
254,359,844 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1)N[Dy] | sEH | 0 |
193,433,144 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])c1ccc(Nc2nc(NCCCCF)nc(Nc3cc(Cl)nnc3Cl)n2)c(OC(F)(F)F)c1 | sEH | 0 |
17,674,937 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(CN)c2ccccc2n1 | NCC1CSCCN1Cc1ccccc1 | COc1cc(CNc2nc(NCC3CSCCN3Cc3ccccc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c2ccccc2n1 | sEH | 0 |
50,828,088 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | CN(C)c1ncccc1CN.Cl.Cl | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cccnc2N(C)C)nc(Nc2ccccc2C#N)n1 | BRD4 | 0 |
257,117,425 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | C#Cc1cccc(N)c1 | C=CCNC(=O)CN.Cl | C#Cc1cccc(Nc2nc(NCC(=O)NCC=C)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c1 | HSA | 0 |
106,528,483 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3cc(Cl)ccc3F)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)CC1 | HSA | 0 |
148,815,592 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.Cl.NCCNC(=O)c1cnccn1 | NC(=O)c1cc(CNc2nc(NCCNC(=O)c3cnccn3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)ccn1 | HSA | 0 |
42,735,318 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | COc1cc(F)ccc1N | COc1cccc(F)c1CN | COc1cc(F)ccc1Nc1nc(NCc2c(F)cccc2OC)nc(Nc2cnc(SC)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
100,988,753 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.NCCOC1CCS(=O)(=O)C1 | O=C(CCNc1nc(NCCOC2CCS(=O)(=O)C2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)NC1CCCC1 | sEH | 0 |
214,459,493 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(Nc2ccc(F)nc2)nc(Nc2nc3c(Br)cccc3s2)n1 | sEH | 0 |
61,187,755 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | COc1ccc(OC)c(N)c1 | COC(=O)c1cc(Nc2nc(Nc3cc(OC)ccc3OC)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)ccc1C | HSA | 0 |
209,422,905 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1cc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cccc(C(=O)N[Dy])c3)n2)c(Br)cn1 | BRD4 | 0 |
92,333,254 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NCc2ccccn2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
258,473,969 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COc1ccc(N)cn1 | N#Cc1c[nH]nc1N | COc1ccc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cn1 | sEH | 0 |
52,591,293 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Cl.Cl.NCc1cncc(F)c1 | COc1nc(Br)ccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
9,398,936 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1cc(-c2ccccc2CN)cn1 | CC(C)NC(=O)NCCN.Cl.Cl | C=CC[C@@H](Nc1nc(NCCNC(=O)NC(C)C)nc(NCc2ccccc2-c2cnn(C)c2)n1)C(=O)N[Dy] | sEH | 0 |
234,294,354 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC(CN)S(C)=O | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCC(C)S(C)=O)nc(N4CC(C(=O)N[Dy])C4)n3)nc12 | BRD4 | 0 |
273,329,062 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2ccc3c(c2)OCCCO3)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 0 |
129,128,319 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCC2CCOCC23CCCC3)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
215,810,060 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | Nc1ncnc(=O)[nH]1 | CCC(C)(O)CCNc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1 | sEH | 0 |
209,613,395 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | Nc1nc2c(s1)CCCC2 | Cc1nc(CNc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3nc4c(s3)CCCC4)n2)oc1C | sEH | 0 |
241,733,292 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cl.NCc1cccc2cc[nH]c12 | O=C(COC[C@H]1CCCN1c1nc(NCc2cccc3cc[nH]c23)nc(Nc2ccc3c(c2)OCCCO3)n1)N[Dy] | BRD4 | 0 |
22,983,236 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cc1nc(CN)sc1C | CCOC(=O)c1cnc(Nc2nc(NCc3nc(C)c(C)s3)nc(Nc3cc(OC)c(C(=O)N[Dy])cc3S(=O)(=O)CC)n2)cn1 | sEH | 0 |
147,934,484 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(Nc2cc(Cl)cnc2Cl)n1 | sEH | 0 |
132,210,537 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1ccc(C#N)cc1Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
278,624,793 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1cccc(C(F)(F)F)c1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(Cc1ccc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCc3cccc(C(F)(F)F)c3)n2)cc1)N[Dy] | BRD4 | 0 |
193,642,474 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3nc4ccccc4[nH]3)n2)c(OC(F)(F)F)c1 | HSA | 0 |
102,666,821 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCc2ccc(OC)c(C#N)c2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | sEH | 0 |
206,350,880 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | NCC1CCC(F)(F)CC1 | Cc1ncc(Nc2nc(NCC3CCC(F)(F)CC3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)cc1Br | sEH | 0 |
186,436,744 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Nc1cnccn1 | CCn1cc2cc(Nc3nc(Nc4ccc(C(=O)N[Dy])c([N+](=O)[O-])c4)nc(Nc4cnccn4)n3)ccc2n1 | HSA | 0 |
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