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 |
|---|---|---|---|---|---|---|
261,296,431 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1ccc(F)nc1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc(F)nc3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)[nH]n1 | HSA | 1 |
81,579,951 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc4c(c3)COC4=O)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)ccc1=O | BRD4 | 1 |
63,758,554 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CCCC4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)ccc2[nH]1 | HSA | 1 |
139,261,376 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)n1 | sEH | 1 |
188,082,967 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(c4cncn4C)N4CCCC4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)ccc2[nH]1 | HSA | 1 |
83,260,556 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NCC1(Cc2ccccc2)CC1 | NC(=O)N1CCC(CNc2nc(NCC3(Cc4ccccc4)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
225,992,125 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCC=Cc2cccnc2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | HSA | 1 |
83,151,044 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2cnc(F)cc2C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
106,406,468 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(CO)CC=CC4)nc(N[C@@H](Cc4cccs4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
167,197,072 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)c1 | HSA | 1 |
82,613,588 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(Cl)c3F)n2)n[nH]1 | sEH | 1 |
125,218,738 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4cncc(F)c4)nc(N[C@H](Cc4ccc(I)cc4)C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
66,694,872 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1c(N)cccc1F | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2cccc(F)c2OC)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
55,646,247 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC1CC(CN)C(C)O1 | Cl.Cn1cc(N)ccc1=O | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC3CC(C)OC3C)nc(Nc3ccc(=O)n(C)c3)n2)cc1 | BRD4 | 1 |
105,920,395 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cc1cc2cc(CN)ccc2[nH]1 | COc1cc(F)ccc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | HSA | 1 |
107,861,091 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | COc1cc(CN)sn1.Cl.Cl | C=C(Cl)CNc1nc(NCc2cc(OC)ns2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
18,232,374 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(-c2ccccc2)[nH]n1 | N#Cc1cccnc1N | CC(C)CC(Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2ncccc2C#N)n1)C(=O)N[Dy] | BRD4 | 1 |
187,889,871 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | C=CCOCCN | C=CCOCCNc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
63,053,560 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5c(c4)CC(=O)N5)nc(N[C@H](Cc4cn(C)c5ccccc45)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
55,584,684 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(=O)SCCN.Cl | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCSC(C)=O)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cc1 | BRD4 | 1 |
54,982,027 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(CN)C(=O)N1CCCC1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(NCC(C)(C)C(=O)N2CCCC2)n1 | HSA | 1 |
21,901,607 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CCOC(=O)c1ncccc1N | Cc1ccc(C)c(CN)n1 | CCOC(=O)c1ncccc1Nc1nc(NCc2nc(C)ccc2C)nc(Nc2cc(OCC)c(C(=O)N[Dy])cc2Cl)n1 | sEH | 1 |
82,050,812 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | NCC1(O)CCCC1 | Cc1cc(C#N)cnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(O)CCCC2)n1 | sEH | 1 |
249,272,775 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(CN)c1nccs1 | CC(CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1)c1nccs1 | BRD4 | 1 |
83,757,812 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Nc1c2c(cc3c1CCC3)CCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc4c(c3)OCCCO4)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CC1 | sEH | 1 |
243,973,303 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | Nc1nc(Br)cn2ccnc12 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(Nc2cnccn2)nc(Nc2nc(Br)cn3ccnc23)n1)N[Dy] | HSA | 1 |
216,579,069 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(Nc2cc(Cl)cnc2Cl)nc(Nc2nc(F)nc3nc[nH]c23)n1 | BRD4 | 1 |
17,299,311 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | Nc1cccc(N2CCOCC2)c1 | CC(C)(C)OCC(Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
188,047,603 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1nncs1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3nncs3)n2)cc1 | HSA | 1 |
59,669,117 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cnn(Cc5ccccc5)c4)nc(Nc4c(C)cccc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
152,084,786 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.Cl.NCc1cncc(F)c1 | NC(=O)c1cc(CNc2nc(NCc3cncc(F)c3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)ccn1 | sEH | 1 |
83,140,484 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c(C)cc(C)cc3[N+](=O)[O-])n2)nn1 | sEH | 1 |
286,238,301 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
190,655,839 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | NCc1ccc(F)nc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(F)nc3)nc(Nc3nncs3)n2)c(Cl)c1 | HSA | 1 |
82,621,868 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)cn3)n2)cc1O | sEH | 1 |
138,855,890 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(NCCCNc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1)c1ccc(F)cc1 | sEH | 1 |
82,038,638 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1ccc(-c2ncc[nH]2)cc1 | Cc1c(Br)cncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(-c3ncc[nH]3)cc2)n1 | sEH | 1 |
65,156,979 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
231,834,421 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ncc(C(=O)N[Dy])s2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | HSA | 1 |
155,394,989 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Nc1ccc2c(c1)CC(=O)N2 | Cn1cncc1C(CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1)N1CCCC1 | sEH | 1 |
188,457,238 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3nccc(-c4cccnc4)n3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)cc1 | HSA | 1 |
95,544,526 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCC2CSC2)nc(NCC2CSCCN2Cc2ccccc2)n1 | HSA | 1 |
81,965,156 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | COc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)c(C)c1OC | sEH | 1 |
81,779,858 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1nc2ccc(Cl)cc2s1 | CC1(C)CCOC1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3ccc(Cl)cc3s2)n1 | sEH | 1 |
82,036,907 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | CC(C)(C)c1nnc(CN)s1.Cl | Cc1c(Br)cncc1CNc1nc(NCc2nnc(C(C)(C)C)s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
38,425,711 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | COc1cncc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)n1 | HSA | 1 |
81,855,470 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cl.NCC1CC12CCOCC2 | CN1CC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC34CCOCC4)n2)CC1=O | sEH | 1 |
184,999,392 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccon1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccon3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1Cl | BRD4 | 1 |
81,937,619 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Cc1cc(N)cc(Cl)c1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)cc(Cl)c3)n2)nn1 | sEH | 1 |
188,370,964 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)cc1 | HSA | 1 |
82,756,016 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Nc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
180,966,748 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1cncc(N)n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cncc(OC)n2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | HSA | 1 |
285,011,850 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | COc1ncccc1N | COc1ncccc1Nc1nc(NCc2cocn2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
253,780,931 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cncc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)cc1 | sEH | 1 |
105,968,135 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.Cl.Cn1cncc1CN | COc1cncc(Nc2nc(NCc3cncn3C)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)n1 | sEH | 1 |
270,752,420 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCC3CC4CC3C3CC43)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | sEH | 1 |
119,449,391 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | NCC1CCC(C(F)F)CC1 | N#Cc1cc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)ccc1Cl | sEH | 1 |
83,610,740 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | CC(CN)Cn1cccn1 | CC(CNc1nc(NCc2ccccc2CN2CCCC2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)Cn1cccn1 | sEH | 1 |
93,865,591 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1cc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)ccc1C | HSA | 1 |
82,603,541 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)cc3F)n2)sc1C | sEH | 1 |
249,070,699 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1ccc2nccnc2c1Br | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc3nccnc3c2Br)n1)N[Dy] | HSA | 1 |
82,885,109 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | NCC1(Cc2ccccc2)CC1 | CCC#CCNc1nc(NCC2(Cc3ccccc3)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,596,712 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NCc3ccccc3N3CCOCC3)n2)CC1 | sEH | 1 |
81,844,538 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(N(C)C)CCSC2)n1)Cn1cccn1 | sEH | 1 |
73,669,363 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | NCC1CN2CCN1CC2 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCc2nnc3ncccn23)nc(NCC2CN3CCN2CC3)n1 | HSA | 1 |
195,086,714 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1nnn[nH]1 | CC1(C)CC(CCNc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3nnn[nH]3)n2)C(=O)N1 | sEH | 1 |
192,406,223 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc2ncoc2c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc4ncoc4c3)n2)c(O)c1 | sEH | 1 |
81,927,554 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Cl.NCc1cc2ccccc2[nH]c1=O | COC1CCC(CCNc2nc(NCc3cc4ccccc4[nH]c3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
286,112,090 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)n1 | sEH | 1 |
195,488,482 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)cc1F | HSA | 1 |
51,660,491 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)n1 | sEH | 1 |
126,161,730 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccnc(Cl)c1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2ccnc(Cl)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
118,311,010 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | HSA | 1 |
82,553,123 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cl.NCc1cc(Br)no1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(Br)no3)nc(Nc3cc(Br)ccc3CO)n2)CC1 | sEH | 1 |
69,769,958 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(C)(CN)CCC#N | NCC1CCC(C(F)F)CC1 | CC(C)(CCC#N)CNc1nc(NCC2CCC(C(F)F)CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | sEH | 1 |
41,266,569 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1nnc(N)o1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2nnc(C)o2)n1 | BRD4 | 1 |
82,850,168 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCC(C)Oc2ccc(Cl)cc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
47,913,715 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Nc1nc2ccc(Cl)cc2o1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2nccc(Cl)n2)nc(Nc2nc3ccc(Cl)cc3o2)n1 | HSA | 1 |
88,687,501 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4nnc(C)s4)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
268,860,939 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | BRD4 | 1 |
67,478,958 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cnc(Cl)cc1Cl | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4cnc(Cl)cc4Cl)nc(N[C@@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)n2n1 | BRD4 | 1 |
83,004,932 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cl.NCc1ccsc1C(F)(F)F | COC(CNc1nc(NCc2ccsc2C(F)(F)F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)C1CCOC1 | sEH | 1 |
257,136,969 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(=O)c1ccc(N)c(F)c1 | N#Cc1cnc2c(C#N)cnn2c1N | CC(=O)c1ccc(Nc2nc(Nc3c(C#N)cnc4c(C#N)cnn34)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c(F)c1 | BRD4 | 1 |
82,857,119 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cl.NCC1CCCC1 | CC(CNc1nc(NCC2CCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
72,760,110 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2ncnc3[nH]cnc23)n1 | BRD4 | 1 |
167,642,636 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc4c(c3)CCC4=O)n2)c1 | sEH | 1 |
200,961,185 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)n1 | sEH | 1 |
83,175,629 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cc1cc(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)on1 | sEH | 1 |
18,418,927 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Nc1ccc2nccn2c1 | CC(C)CC(Nc1nc(Nc2ccc3nccn3c2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | HSA | 1 |
3,787,948 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1ncc(-c2ccccc2)s1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ncc[nH]2)nc(Nc2ncc(-c3ccccc3)s2)n1 | HSA | 1 |
179,328,391 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
167,117,752 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | Cn1c(=O)cc(N)[nH]c1=O | Cc1csc(Nc2nc(Nc3cc(=O)n(C)c(=O)[nH]3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)n1 | HSA | 1 |
212,960,026 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nnc(S)s1 | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2nnc(S)s2)n1 | HSA | 1 |
18,307,200 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1CCOC2(CCOCC2)C1 | CC(C)CC(Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
38,786,692 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccnc(Cl)c1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccnc(Cl)c2)n1 | HSA | 1 |
81,823,142 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ccc(CC2COC(=O)N2)cc1 | CCOC(=O)c1ncccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(CC3COC(=O)N3)cc2)n1 | sEH | 1 |
179,328,739 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c(Cl)n1 | HSA | 1 |
251,226,905 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | NCc1sncc1Br | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2sncc2Br)nc(NCc2cccc3cc[nH]c23)n1)N[Dy] | sEH | 1 |
121,102,599 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(Cl)c(C(=O)OC)c2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
284,718,330 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | NCc1cn2cc(Cl)ccc2n1 | Cc1cc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
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