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 |
|---|---|---|---|---|---|---|
150,791,389 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3nnc(C)s3)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)c(OC2CCOC2)c1 | HSA | 0 |
267,782,666 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Nc1cncnc1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cncnc2)nc(Nc2cc(Cl)nnc2Cl)n1)N[Dy] | sEH | 0 |
286,992,681 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC(=O)Nc2nccs2)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1)c1ccsc1 | BRD4 | 0 |
46,243,902 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | BRD4 | 0 |
182,002,834 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Nc1cc[nH]n1 | CC(CNc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2cc[nH]n2)n1)S(N)(=O)=O | HSA | 0 |
47,679,099 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | CN(CC(F)(F)F)C(=O)CN.Cl | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC(=O)N(C)CC(F)(F)F)nc(NCc2ccncn2)n1 | BRD4 | 0 |
206,180,128 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1nc2c(s1)CCCC2 | COc1ccc(Nc2nc(NCc3nc4c(s3)CCCC4)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)cc1OC | HSA | 0 |
49,298,844 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3cc(OC)ccc3O)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
277,756,290 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(Nc4nc(-c5cccc([N+](=O)[O-])c5)cs4)nc(N4Cc5ccccc5C[C@@H]4CC(=O)N[Dy])n3)ccn2)CCO1 | BRD4 | 0 |
82,030,642 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | CSSCCNc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | HSA | 0 |
44,929,534 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cn1ncc(C#N)c1N | COc1ccc(Cl)c(Nc2nc(Nc3c(C#N)cnn3C)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)c1 | HSA | 0 |
222,960,288 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)nc(Nc3ccc(C#N)cc3[N+](=O)[O-])n2)CC1 | BRD4 | 0 |
30,111,911 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Nc1nc(=O)[nH]cc1Br | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)nc(Nc2nc(=O)[nH]cc2Br)n1 | sEH | 0 |
212,642,022 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | COc1ccc(N)cc1[N+](=O)[O-] | COC(=O)c1cnc(Nc2nc(Nc3ccc(OC)c([N+](=O)[O-])c3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
113,749,214 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1sc(C)c(CNc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c1Br | sEH | 0 |
134,237,855 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cl.Cn1cc(CN)c(=O)[nH]c1=O | COc1cc(Br)ccc1Nc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
225,001,900 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCC4CCCOC4)nc(Nc4nc(Cl)ccc4C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
172,132,923 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3cc(Cl)ncc3C(=O)N[Dy])nc(Nc3noc4ccc(F)cc34)n2)cc1CN1CCOCC1 | BRD4 | 0 |
66,409,881 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nc(Cl)cc(Cl)n1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4nc(Cl)cc(Cl)n4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)cc2)ccn1 | BRD4 | 0 |
235,623,833 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | NCCC(O)C1CCCC1 | COc1nc(Br)ccc1Nc1nc(NCCC(O)C2CCCC2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | sEH | 0 |
174,043,033 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | NCC1CCC2CC2C1 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(NCC2CCC3CC3C2)n1 | HSA | 0 |
39,165,192 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cl.NCc1nc2cc(F)ccc2o1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | BRD4 | 0 |
280,987,463 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ccc(F)c(Cl)c1F | O=C(N[Dy])[C@@H]1CCCN1c1nc(Nc2ccc(F)c(Cl)c2F)nc(Nc2cccc3cnccc23)n1 | sEH | 0 |
161,787,692 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NCC(F)(F)C3CC3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
151,479,405 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | NCC1(O)CCSC1 | CC(C)Cn1cnc2c(Nc3nc(NCC4(O)CCSC4)nc(Nc4c(F)cccc4C(=O)N[Dy])n3)nc3ccccc3c21 | BRD4 | 0 |
22,655,960 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cl.NCc1ccnc(C(N)=O)c1 | CCOc1cc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
90,222,394 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
70,941,628 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | CCOc1cc(N)ccn1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2ccnc(OCC)c2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
140,258,273 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)cc1)c1ccco1 | sEH | 0 |
150,082,959 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCc4cccs4)nc(Nc4c(F)cc(C(=O)N[Dy])cc4F)n3)cn2)CC1 | BRD4 | 0 |
105,869,787 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | COc1ccc(OC)c(N)c1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2cc(OC)ccc2OC)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | BRD4 | 0 |
175,813,090 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.NCc1nnc2ncccn12 | Cc1ccccc1-c1csc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
250,146,954 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | NCc1cnc(-c2ccccc2)o1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2cocn2)nc(NCc2cnc(-c3ccccc3)o2)n1)N[Dy] | BRD4 | 0 |
246,174,513 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Cn1nccc1CN | Cn1nccc1CNc1nc(Nc2nc(F)cc(F)n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
20,442,626 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccncn1 | NCc1ccc(Oc2cccnc2)c(F)c1 | CCC(C)C(Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NCc2ccncn2)n1)C(=O)N[Dy] | sEH | 0 |
38,714,723 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1ccc(C(=O)N2CCOCC2)cc1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC=C(Cl)Cl)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 | sEH | 0 |
293,059,366 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Nc1ccc(O)cc1C(F)(F)F | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(Nc2ncco2)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | HSA | 0 |
125,252,333 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Nc1cccc(N2CCOCC2)c1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1 | sEH | 0 |
235,267,864 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1nc(-c2ccc(F)cc2)cs1 | NCCC1CCOC1 | O=C(N[Dy])C1CN(c2nc(NCCC3CCOC3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)C1 | HSA | 0 |
244,443,702 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Nc1ccc2ncccc2c1 | Cc1cccc2oc(CCNc3nc(Nc4ccc5ncccc5c4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)nc12 | BRD4 | 0 |
7,468,473 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2=O)cc1 | NCc1cnns1 | C=CCC(Nc1nc(NCc2cnns2)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)C(=O)N[Dy] | BRD4 | 0 |
196,496,536 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | CC(C)(C)c1cc(N)n[nH]1 | Cc1ccc(F)c(Nc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
36,823,039 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cc1cccc2oc(CCN)nc12.Cl.Cl | COc1ccc(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | HSA | 0 |
178,321,528 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)c(Cl)n1 | HSA | 0 |
247,484,396 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | NCc1c(Br)cncc1Br | COC(=O)c1cc(Nc2nc(NCc3c(Br)cncc3Br)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)ccc1C | sEH | 0 |
101,652,534 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CNC(=O)C(O)CN.Cl | CNC(=O)C(O)CNc1nc(Nc2cccc(F)c2C)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
142,058,876 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCc3nc(C)c(C)o3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)c(Cl)n1 | sEH | 0 |
103,927,119 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCc3ccc(C(C)O)c(C)n3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c(C)s1 | BRD4 | 0 |
9,965,494 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | COC(=O)c1sc(C)cc1N | C=CC[C@H](Nc1nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)nc(Nc2cc(C)sc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 0 |
80,273,813 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCC2(O)CCSC2)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | sEH | 0 |
89,142,067 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | HSA | 0 |
272,979,464 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | NCc1ccsc1Br | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCNC(=O)c2ccccc2F)nc(NCc2ccsc2Br)n1)N[Dy] | sEH | 0 |
189,209,968 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCC(O)COc3ccccc3Br)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)cc(=O)n(C)c1=O | HSA | 0 |
205,132,371 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4nc(-c5ccc(NS(C)(=O)=O)cc5)cs4)nc(Nc4ccc([N+](=O)[O-])cc4C(=O)N[Dy])n3)cc12 | BRD4 | 0 |
49,575,258 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Cn1ncc(C#N)c1N | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC(F)(F)CC2CC2)nc(Nc2c(C#N)cnn2C)n1 | BRD4 | 0 |
72,371,837 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cl.NCC1CC12CCOCC2 | NC(=O)N1CCC(CNc2nc(NCC3CC34CCOCC4)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)C1 | sEH | 0 |
17,541,860 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1cncnc1N | Nc1c(O)ncnc1O | CCOC(=O)c1cncnc1Nc1nc(Nc2c(O)ncnc2O)nc(NC(CC(C)C)C(=O)N[Dy])n1 | sEH | 0 |
74,510,953 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(Nc2cnc(C)cn2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
58,013,319 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(N)cn1 | Cc1cnc(CN)o1.Cl | COc1ccc(Nc2nc(NCc3ncc(C)o3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
5,739,736 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cnc(N)nc1 | CC(O)CCN | C=CCC(CC=C)(Nc1nc(NCCC(C)O)nc(Nc2ncc(OC)cn2)n1)C(=O)N[Dy] | HSA | 0 |
246,410,466 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Nc1nccc(=O)[nH]1 | COC(=O)c1cnc(Nc2nc(Nc3nccc(=O)[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cn1 | BRD4 | 0 |
19,577,311 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(F)cc1[N+](=O)[O-] | NCc1ccc(F)nc1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc(F)nc2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | HSA | 0 |
34,704,344 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(O)cc1C(F)(F)F | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4cc(OC)ccc4C(=O)N[Dy])nc(Nc4ccc(O)cc4C(F)(F)F)n3)sc2c1 | sEH | 0 |
188,197,925 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(F)cc(F)c3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)cc1 | sEH | 0 |
45,975,624 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCCC3CCC(OC)CC3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)nc1C | BRD4 | 0 |
116,810,047 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | C=CCOCCN | C=CCOCCNc1nc(Nc2cc(Cl)c(F)cc2OC)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
159,176,655 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cc1cnc(CCN)s1.Cl.Cl | CCOC(CNc1nc(NCCc2ncc(C)s2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1)CN(C)C | BRD4 | 0 |
34,868,308 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | C=C(C)C(=O)NCCN.Cl | Nc1ncnc(Cl)c1Cl | C=C(C)C(=O)NCCNc1nc(Nc2ncnc(Cl)c2Cl)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1 | HSA | 0 |
221,078,108 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1cncc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3cccnc3F)n2)n1 | sEH | 0 |
117,116,553 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCC2CCC(C(F)F)CC2)nc(NCC2(F)CCCCC2)n1 | BRD4 | 0 |
78,563,712 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | CCOCCCNc1nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
213,828,277 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | CC(CN)c1nccs1 | COc1cnc(CNc2nc(NCC(C)c3nccs3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)cn1 | HSA | 0 |
85,810,153 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Nc1ccc2nsnc2c1 | O=C(N[Dy])[C@H](Nc1nc(NCc2cnn(Cc3ccccc3)c2)nc(Nc2ccc3nsnc3c2)n1)C1CCCC1 | HSA | 0 |
86,236,550 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2cc(O)cc(C(=O)OC)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
249,044 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)nc(Nc2cc(Cl)c(F)cc2OC)n1 | sEH | 0 |
244,436,874 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(Nc3cc(S(C)(=O)=O)ccc3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cn1 | BRD4 | 0 |
129,838,499 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Nc1cccnc1Cl | COC(=O)c1cscc1Nc1nc(Nc2cccnc2Cl)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
267,088,967 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Nc1ccc2ncccc2c1 | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc3ncccc3c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
197,439,746 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | COc1cnc(N)nc1 | COc1cnc(Nc2nc(NCc3cc(OC)nc4ccccc34)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)nc1 | sEH | 0 |
94,107,473 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cn1cc(C(F)F)c(CN)n1 | Cc1cn(-c2cc(Nc3nc(NCc4nn(C)cc4C(F)F)nc(N[C@@H](Cc4ccc(C(F)(F)F)cc4)C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
44,039,538 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cl.NCC1CCOCC12CCCC2 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC2CCOCC23CCCC3)nc(NCC2(N3CCOCC3)CCOCC2)n1)C(=O)N[Dy] | BRD4 | 0 |
121,867,509 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1 | BRD4 | 0 |
205,551,238 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCC(O)COc2ccccc2Br)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1 | HSA | 0 |
198,007,763 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Nc1ccnc(Cl)c1 | O=C(N[Dy])c1cc(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(Nc3ccnc(Cl)c3)n2)ccc1Cl | sEH | 0 |
98,801,317 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCC4CCC(F)(F)CC4)nc(N[C@@H](Cc4ccc(F)cc4)C(=O)N[Dy])n3)ccc2n1 | HSA | 0 |
265,822,155 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(Nc2ncncc2Br)n1)N[Dy] | BRD4 | 0 |
275,624,670 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1nccs1 | Nc1nc2ccc(Cl)cc2o1 | O=C(C[C@H](Nc1nc(Nc2nc3ccc(Cl)cc3o2)nc(Nc2nccs2)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 0 |
196,950,226 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)c(OC2CCOC2)c1 | HSA | 0 |
265,462,525 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C1CSC(Nc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)=N1 | HSA | 0 |
7,420,226 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(-c2ncc[nH]2)cc1 | Cn1c(=O)cc(N)[nH]c1=O | C=CCC(Nc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(Nc2cc(=O)n(C)c(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
264,016,318 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cl.NCc1cnc(Cl)s1 | Cc1cc(Nc2nc(NCc3cnc(Cl)s3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)ccn1 | HSA | 0 |
244,907,997 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | Nc1ccc2nccnc2c1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2cc(F)cc(F)c2)nc(Nc2ccc3nccnc3c2)n1)N[Dy] | BRD4 | 0 |
248,970,172 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)N[Dy] | HSA | 0 |
273,791,673 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1c(N)cccc1F | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2cccc(F)c2C)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | BRD4 | 0 |
238,102,588 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCCCNC(=O)C1CCC1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCCCNC(=O)C3CCC3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)cc1C(F)(F)F | HSA | 0 |
123,129,453 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | N#Cc1c(N)sc2c1CCCC2 | CC(=O)c1cccc(Nc2nc(Nc3sc4c(c3C#N)CCCC4)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
126,265,465 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2cccc(N3CCCC3)c2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)Cn1cccn1 | HSA | 0 |
131,171,519 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Nc1ccc2c(c1)oc1ccccc12 | Cc1ncc(Nc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)cc1Br | sEH | 0 |
36,973,868 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cnc(Cl)nc1 | NCc1nc2ccccc2s1 | COc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3cnc(Cl)nc3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
117,619,330 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ncc(Cl)cc3F)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)[nH]n1 | HSA | 0 |
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