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 |
|---|---|---|---|---|---|---|
229,184,700 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | CC(O)(CN)c1ccsc1 | Cc1ccc(O)c(CNc2nc(NCC(C)(O)c3ccsc3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)n1 | BRD4 | 1 |
261,254,931 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
13,949,976 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
18,199,182 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1OCCc2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CC(C)CC(Nc1nc(NCCC2OCCc3ccccc32)nc(Nc2ccc3c(c2)CCCC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
83,178,929 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Cc1n[nH]c(N)c1C | Cc1cc(O)ccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2[nH]nc(C)c2C)n1 | sEH | 1 |
96,522,409 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2cnc3n2CCOC3)nc(NCC2CCCN2c2cccnn2)n1 | HSA | 1 |
284,341,337 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncco4)nc(N4[C@H](C(=O)N[Dy])C[C@@H]5CCCC[C@@H]54)n3)ccc2[nH]1 | sEH | 1 |
284,889,702 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCc3ccc(C#N)cn3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
190,447,662 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1c(N)cccc1F | N#Cc1c(F)cccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2Cl)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
52,082,514 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1nc(-c2ccsc2)no1 | Cc1cc(C)c(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
131,498,036 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCCC3CSC3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)n1 | sEH | 1 |
82,608,080 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1Cl | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCNC(=O)C3CCC3)nc(Nc3ccc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
200,972,992 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)cc1C(F)(F)F | HSA | 1 |
237,201,111 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCC[C@@H]1COC[C@H]1O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(CC(Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 1 |
10,762,005 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | Cl.NCc1cc(Br)no1 | C=CC[C@H](Nc1nc(NCc2cc(Br)no2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
187,685,432 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.NCc1cc(Br)no1 | COc1cncc(Nc2nc(NCc3cc(Br)no3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c1 | sEH | 1 |
28,493,790 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCc1ccc(C(=O)N2CCCC2)cc1 | CNC(=O)c1ccc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)cc1F | BRD4 | 1 |
69,136,367 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc(=O)[nH]cc1Br | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc(=O)[nH]cc3Br)n2)cc1 | sEH | 1 |
271,831,469 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cc1C | sEH | 1 |
108,751,300 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(Nc2ccc(Cl)cn2)nc(Nc2nc(=O)[nH]cc2Br)n1 | HSA | 1 |
65,277,760 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc2ocnc12 | Cn1ccc2cc(N)ccc21 | Cn1ccc2cc(Nc3nc(Nc4cccc5ocnc45)nc(N[C@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc21 | HSA | 1 |
102,878,746 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(NCC=Cc2cccnc2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | HSA | 1 |
138,172,654 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCCCN1C(=O)CCC1=O | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCCCN2C(=O)CCC2=O)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
262,877,890 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cc1cc(CN)c(C)o1 | CSC1(CNc2nc(NCc3cc(C)oc3C)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)CCOCC1 | HSA | 1 |
284,907,291 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCC4(O)C5C6CC7C8C6CC5C8C74)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc2N1 | BRD4 | 1 |
209,599,087 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1ccncc1Nc1nc(Nc2cccc(C(=O)N[Dy])c2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | HSA | 1 |
82,479,023 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCCCCN3CCCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
282,569,431 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | Nc1n[nH]c2cc(Cl)ccc12 | Cc1ccc(Nc2nc(Nc3n[nH]c4cc(Cl)ccc34)nc(N3CSC[C@H]3C(=O)N[Dy])n2)nn1 | HSA | 1 |
82,614,149 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)c(Cl)c2F)n1 | sEH | 1 |
13,734,347 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1csc(=O)[nH]1 | Cl.Cl.NCC=Cc1cccnc1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCC=Cc2cccnc2)nc(NCc2csc(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 1 |
82,574,816 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)c(CO)c1 | sEH | 1 |
50,765,892 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Br.Br.NCC1CCCN1c1cccnn1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(NCC2CCCN2c2cccnn2)n1 | BRD4 | 1 |
82,903,862 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | COc1ccc(N)cc1Cl.Cl | CCOC(=O)c1cnc(SC)nc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(OC)c(Cl)c2)n1 | sEH | 1 |
222,068,989 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])c1ccncc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nc3ccc(Cl)cc3o2)n1 | HSA | 1 |
83,028,482 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCc2c(F)ccc(F)c2OC)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
227,577,876 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)cc(=O)n(C)c1=O | BRD4 | 1 |
81,908,942 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | CC(CN)OC(C)(C)C.Cl | COC(=O)c1scnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)OC(C)(C)C)n1 | sEH | 1 |
17,617,548 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | Cc1nn(C)c2ncc(CN)cc12.Cl | COC(=O)c1ccc(Nc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
163,065,321 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1nccc(=O)[nH]1 | O=C(O)c1cc(Nc2nc(NCC3(CO)CCOC3)nc(Nc3nccc(=O)[nH]3)n2)cc(C(=O)N[Dy])c1 | BRD4 | 1 |
260,167,443 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CN1CCN(Cc2ccc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1 | BRD4 | 1 |
83,023,076 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | CC(CN)S(C)=O | COCc1ccccc1CNc1nc(NCC(C)S(C)=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
67,164,674 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | N#Cc1cc(N)ccc1F | Br.Br.NCC1CCCN1c1cccnn1 | N#Cc1ccc(C[C@H](Nc2nc(NCC3CCCN3c3cccnn3)nc(Nc3ccc(F)c(C#N)c3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
236,638,748 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COCCNC(=O)CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | COCCNC(=O)CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 1 |
74,207,814 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | COc1cc(CN)sn1.Cl.Cl | CCON(CC)C(=O)CNc1nc(NCc2cc(OC)ns2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
227,152,644 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC(=O)NC3CCC3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)ccc1=O | BRD4 | 1 |
105,459,084 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@@H](Cc4ccco4)C(=O)N[Dy])n3)cn2)CC1 | BRD4 | 1 |
257,135,298 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(=O)SCCN.Cl | Cn1cc(-c2ccccc2CN)cn1 | CC(=O)SCCNc1nc(NCc2ccccc2-c2cnn(C)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 1 |
74,283,678 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1cc(Cl)c(O)c(Cl)c1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
292,246,257 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(OC)c(OC)c2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
195,934,207 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1nncs1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(F)cn3)nc(Nc3nncs3)n2)cn1 | HSA | 1 |
203,299,885 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1noc2c1COCC2 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2noc3c2COCC3)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
16,813,363 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | CC(C)(C)OCC(Nc1nc(NCC=Cc2cccnc2)nc(NCc2ccc(-c3nnn[nH]3)cc2)n1)C(=O)N[Dy] | HSA | 1 |
251,084,540 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2cncc(F)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 1 |
126,137,228 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCC1CCN(c2ccncc2)CC1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | sEH | 1 |
74,782,389 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cl.NCc1cc(Br)no1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCc2cc(Br)no2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,187,914 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1ccc(Nc2nc(NCc3ccc4ccccc4n3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)n1 | sEH | 1 |
82,567,781 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | sEH | 1 |
81,909,494 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | CS(=O)(=O)c1cccc(N)c1 | COC(=O)c1scnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(S(C)(=O)=O)c2)n1 | sEH | 1 |
83,657,264 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CC34CCOCC4)nc(Nc3cc(Cl)ncn3)n2)CC1 | sEH | 1 |
278,759,978 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc([N+](=O)[O-])cn1 | NCC1CCCCC(F)(F)C1 | O=C(Cc1ccc(Nc2nc(NCC3CCCCC(F)(F)C3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)cc1)N[Dy] | sEH | 1 |
67,224,734 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCCC3CSC3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1C | sEH | 1 |
62,962,776 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1cc(Cl)ncn1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2cc(Cl)ncn2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
192,709,472 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | sEH | 1 |
121,104,508 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)ccc1F | HSA | 1 |
200,973,065 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c(C)o1 | sEH | 1 |
75,054,664 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2ccc3cnccc3c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)Cn1cccn1 | HSA | 1 |
127,270,256 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(Cl)cc4F)nc(N[C@H](Cc4ccccc4Cl)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
33,327,285 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.Cn1cc(N)ccc1=O | COc1cc(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(Nc3ccc(=O)n(C)c3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 1 |
13,950,138 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2ccccc2[nH]1 | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2nc3ccccc3[nH]2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
81,823,958 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | COC1CCC(CCN)CC1 | CCOC(CNc1nc(NCCC2CCC(OC)CC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)CN(C)C | sEH | 1 |
122,975,937 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3ccc4c(c3)COC4=O)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
83,246,114 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Nc1ccc2c(c1)CNC2=O | Cc1sc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CNC4=O)n2)c1Br | sEH | 1 |
83,024,846 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3cn([C@@H]4COC[C@H]4OC)nn3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
201,849,466 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cc1cc(CN)c(C)o1 | COc1cncc(Nc2nc(NCc3cc(C)oc3C)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
285,141,645 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cl.NCC1CCCC2(CCC2)C1O | O=C1CC[C@@H](CNc2nc(NCC3CCCC4(CCC4)C3O)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)N1 | BRD4 | 1 |
164,568,762 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Nc1ccc2c(c1)COC2=O | CC(CNc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1)S(N)(=O)=O | BRD4 | 1 |
83,139,269 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,182,002 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCCCN2CCNC(=O)C2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
110,071,979 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)cc(Cl)n1 | sEH | 1 |
22,545,046 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | NCC1CN2CCN1CC2 | COc1ccc2nc(N)sc2c1 | CCOc1cc(Nc2nc(NCC3CN4CCN3CC4)nc(Nc3nc4ccc(OC)cc4s3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 1 |
47,501,254 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)cc1Cl | HSA | 1 |
103,992,733 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c(Cl)n1 | HSA | 1 |
82,524,611 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(NCc4ccccc4CS(=O)(=O)N4CCOCC4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)c2)CC1 | sEH | 1 |
66,647,019 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1ccc(N)cc1OC | NCC1CSCCN1Cc1ccccc1 | COC(=O)c1ccc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,132,871 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CC(C)(C)c1ocnc1CN.Cl | Cc1cnc(Nc2nc(NCc3ncoc3C(C)(C)C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
258,107,038 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cccc2cnccc12 | NCCS(=O)Cc1ccccc1 | O=C(C[C@@H](Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cccc3cnccc23)n1)c1ccc(Cl)cc1)N[Dy] | HSA | 1 |
20,109,621 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc[n+]([O-])c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | CCC(C)C(Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NCc2ccc[n+]([O-])c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,586,119 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=c1[nH][nH]c(=O)c2c(Nc3nc(NC[C@@H]4C[C@@H]5C=C[C@H]4C5)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cccc12 | sEH | 1 |
82,779,902 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cl.NCC1CCCOC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCOC3)nc(Nc3ncccc3F)n2)CC1 | sEH | 1 |
123,726,836 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
213,711,104 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Nc1nc(Cl)c2[nH]cnc2n1 | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | sEH | 1 |
13,258,839 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2ccc(C(=O)OC)c(OC)c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
167,712,146 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cncc(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)o1 | sEH | 1 |
281,613,747 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2cn(C)nc2Br)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
81,592,771 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cc1nc(Cl)ccc1N | Cc1nc(Cl)ccc1Nc1nc(Nc2ccc3ncoc3c2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | HSA | 1 |
157,535,779 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
126,103,221 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1ccc2ncccc2c1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2ccc3ncccc3c2)n1 | BRD4 | 1 |
264,289,095 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCc3cc(C(F)(F)F)co3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)c(Br)n1 | BRD4 | 1 |
18,216,264 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCc1ccncc1F | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CC(C)CC(Nc1nc(NCCc2ccncc2F)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,509,923 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1nccnc1Br | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3nccnc3Br)n2)CC1 | sEH | 1 |
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