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 |
|---|---|---|---|---|---|---|
165,273,209 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1cc2c(cc1CN)OCO2 | COc1cc2c(cc1CNc1nc(NCCC3CSC3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n1)OCO2 | sEH | 0 |
98,755,956 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4ccc(C#N)cc4[N+](=O)[O-])nc(N[C@@H](Cc4ccc(F)cc4)C(=O)N[Dy])n3)on2)c1 | BRD4 | 0 |
105,674,456 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Nc1nc2nc[nH]c2c(=O)[nH]1 | C#CCOc1cccc(CNc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c1 | sEH | 0 |
119,304,559 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(NCC3CC(C(N)=O)=NO3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
215,836,688 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1nccs1 | CCOC(CNc1nc(Nc2nccs2)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
9,649,868 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(O)cn1 | Nc1ncc[nH]c1=O | C=CC[C@@H](Nc1nc(Nc2ccc(O)cn2)nc(Nc2ncc[nH]c2=O)n1)C(=O)N[Dy] | sEH | 0 |
152,332,307 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2ccc(Cl)cn2)n1 | sEH | 0 |
24,744,011 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCCN1CCC2(C1)OCCO2 | COC(=O)c1cnc(N)cn1 | CCc1cccc(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3cnc(C(=O)OC)cn3)n2)c1C(=O)N[Dy] | sEH | 0 |
97,209,259 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COc1cc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccn1 | HSA | 0 |
137,974,788 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)c1 | BRD4 | 0 |
26,660,301 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | NCc1cc(C(F)F)on1 | COC(=O)CC(Nc1nc(NCc2cc(C(F)F)on2)nc(NCc2nc3c(F)c(F)ccc3[nH]2)n1)C(=O)N[Dy] | BRD4 | 0 |
175,319,123 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2cccnc2[N+](=O)[O-])nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
182,841,165 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)nc(Nc3ccc(Cl)cn3)n2)ccc1F | BRD4 | 0 |
126,151,732 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1cc(C)nc(N)n1 | Cc1cc(C)nc(Nc2nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
49,473,060 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1cccc(F)n1 | Cc1nnc(CCCNc2nc(Nc3cccc(F)n3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
199,152,125 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2ccncc2[N+](=O)[O-])n1 | sEH | 0 |
97,529,722 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | NCC12CC=CC(C1)OC2 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCC2CCCOC2)nc(NCC23CC=CC(C2)OC3)n1 | HSA | 0 |
244,694,452 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(NCc2cnoc2C2CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | HSA | 0 |
144,245,508 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(Nc3cccnc3C)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)N2CCOCC2)cc1OC | BRD4 | 0 |
33,422,218 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | NCC1(O)CC1 | CC(C)(C)c1cc(N)n[nH]1 | COc1cc(Nc2nc(NCC3(O)CC3)nc(Nc3cc(C(C)(C)C)[nH]n3)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
182,099,089 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | NCCc1ccc(N2CCOCC2)c(F)c1 | CN1CCN(Cc2ccc(Nc3nc(NCCc4ccc(N5CCOCC5)c(F)c4)nc(Nc4ccc(C(=O)N[Dy])c(C(=O)O)c4)n3)cc2C(F)(F)F)CC1 | HSA | 0 |
3,485,554 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cc1cc(N)n[nH]1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC2(OC)CCOC2)nc(Nc2cc(C)[nH]n2)n1 | HSA | 0 |
160,159,892 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Cl.Cl.NCCn1cccnc1=O | C=C(Cl)CNc1nc(NCCn2cccnc2=O)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1 | sEH | 0 |
26,131,469 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1nccnc1Br | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3nccnc3Br)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)cc1OC | sEH | 0 |
155,725,872 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(Nc2cncc(Cl)n2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1)NCc1ccncc1 | BRD4 | 0 |
223,071,456 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCc4ccccc4CS(=O)(=O)N4CCOCC4)nc(NC[C@@H]4C[C@@H]5O[C@H]4[C@H]4C[C@H]45)n3)n2)cc1 | BRD4 | 0 |
124,867,123 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCc3nnc4ncccn34)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
91,302,170 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(-c5ncc[nH]5)cc4)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 0 |
112,925,359 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Nc1ccsc1.O=C(O)C(=O)O | N#Cc1cccnc1Nc1nc(Nc2ccsc2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
74,508,266 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | NCC1CCC(F)(F)CC1 | Cc1cnc(Cl)cc1Nc1nc(NCC2CCC(F)(F)CC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
124,569,974 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3cc(C)ncn3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
255,304,453 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1cc(N)cnc1Br | Cn1c(N)cc(=O)n(C)c1=O | Cc1cc(Nc2nc(Nc3cc(=O)n(C)c(=O)n3C)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)cnc1Br | HSA | 0 |
99,083,216 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | NCc1nccs1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2nccs2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | sEH | 0 |
77,585,199 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Nc1nc2nc[nH]c2c(=O)[nH]1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(NC3(C(=O)N[Dy])CCCC3)n2)nn1 | BRD4 | 0 |
277,633,063 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | C=CCOCCN | C=CCOCCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | HSA | 0 |
244,701,725 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc(-c2ccco2)n[nH]1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1)c1ccsc1 | sEH | 0 |
196,039,602 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3cncc(Cl)n3)n2)C1 | BRD4 | 0 |
214,368,763 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3cccnc3OC(F)F)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)[nH]1 | HSA | 0 |
64,595,268 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CS(=O)CC(O)CN.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCC(O)CS(C)=O)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | BRD4 | 0 |
180,229,932 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)n(C(C)C)n1 | BRD4 | 0 |
204,548,397 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2cccc3c2OCO3)nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
133,908,228 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCC=C(Cl)Cl | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCC=C(Cl)Cl)nc(Nc3cccc4ocnc34)n2)c(Br)c1 | BRD4 | 0 |
245,644,953 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCc3ncc[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)ncc1[N+](=O)[O-] | BRD4 | 0 |
291,828,714 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])[C@H]1COCCN1c1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(Nc2ccc(OC(F)F)cc2)n1 | BRD4 | 0 |
253,635,301 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4ccc(-c5ccccc5)cn4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccccc4Cl)n3)cn2)CC1 | HSA | 0 |
263,281,150 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(NC2=NC(=O)CS2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | HSA | 0 |
112,254,178 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)sc1C | HSA | 0 |
91,002,116 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(NCC=C(Cl)Cl)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)n1 | sEH | 0 |
65,293,357 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccncn1 | Cl.NCC1CC12CCOCC2 | N#Cc1ccc(C[C@@H](Nc2nc(NCC3CC34CCOCC4)nc(Nc3ccncn3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
238,824,829 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COc1c(F)ccc(F)c1CN.Cl | C=CCOCCCN | C=CCOCCCNc1nc(NCc2c(F)ccc(F)c2OC)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
204,663,419 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)nc(Nc2ccc(N3CCOCC3)cn2)n1 | sEH | 0 |
222,387,482 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cn1ccc2cc(N)ccc21 | CCSCCNc1nc(Nc2ccc3c(ccn3C)c2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1 | sEH | 0 |
260,466,001 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cl.NCC(=O)NCc1ccncc1 | CC1CN(S(=O)(=O)CCNc2nc(NCC(=O)NCc3ccncc3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)CC(C)O1 | HSA | 0 |
31,400,893 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc(Cl)cn1 | CN1CCN(C(=O)CCN)CC1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCC(=O)N3CCN(C)CC3)nc(Nc3ccc(Cl)cn3)n2)cn1 | HSA | 0 |
100,765,754 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | N#Cc1ccc(CNc2nc(NCc3ccc[n+]([O-])c3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)nc1 | sEH | 0 |
59,211,409 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(Nc2nc(NCc3cc(C)[nH]c3C)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)on1 | HSA | 0 |
193,876,867 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3nc(-c4cccnc4)cs3)n2)c(OC(F)(F)F)c1 | HSA | 0 |
281,845,482 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCCC(O)C2CCCC2)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
172,607,929 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(NCC=Cc4cccnc4)nc(Nc4cc(F)c(Br)cc4C(=O)N[Dy])n3)c2n1 | HSA | 0 |
172,421,420 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.Cl.NCCCN1CCNC(=O)C1 | COc1ccccc1OCCCCNc1nc(NCCCN2CCNC(=O)C2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
34,700,448 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(N2CCOCC2)cc1 | Cl.NCC(F)(F)CC1CC1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(F)(F)CC3CC3)nc(Nc3ccc(N4CCOCC4)cc3)n2)c1 | BRD4 | 0 |
254,818,746 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1Br | NCc1noc2c1COCC2 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCc2noc3c2COCC3)nc(Nc2ccc3nccnc3c2Br)n1)N[Dy] | BRD4 | 0 |
135,539,977 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | CC(O)(CN)c1ccsc1 | Cc1sc(C)c(CNc2nc(NCC(C)(O)c3ccsc3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)c1Br | HSA | 0 |
66,050,400 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c1 | BRD4 | 0 |
81,278,561 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Cc1ccncc1N | Cc1ccncc1Nc1nc(NCc2cocn2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | sEH | 0 |
50,198,780 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCC3CCCC(C)O3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)c(=O)[nH]1 | sEH | 0 |
194,315,766 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1nnsc1CN | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCc4snnc4C)nc(Nc4ccc(C(=O)N[Dy])cn4)n3)n2)cc1 | BRD4 | 0 |
192,971,389 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Nc1n[nH]c2cc(Cl)ccc12 | CCSC1CCC1(O)CNc1nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | HSA | 0 |
30,997,683 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1ccc(Cl)c(C(F)(F)F)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cn1 | BRD4 | 0 |
52,740,064 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | NCCc1ccncc1F | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCc2ccncc2F)nc(NCc2cnc3c(c2)c(C)nn3C)n1 | HSA | 0 |
63,289,971 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCN1CCN(Cc2ccc(N)nc2)CC1 | COC(=O)c1cc(N)ccc1C | CCN1CCN(Cc2ccc(Nc3nc(Nc4ccc(C)c(C(=O)OC)c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)nc2)CC1 | BRD4 | 0 |
322,072 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | NCc1cn2cccc(F)c2n1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cn3cccc(F)c3n2)nc(NCC2(SC)CCOCC2)n1 | HSA | 0 |
120,452,124 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Nc1n[nH]c2cc(F)ccc12 | NC(=O)NCCNc1nc(Nc2n[nH]c3cc(F)ccc23)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
228,050,847 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Nc1nc2c(Br)cccc2s1 | Cc1cc(CNc2nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)nc(Nc3nc4c(Br)cccc4s3)n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 0 |
293,571,296 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(NCc4cccc(-n5ccnn5)c4)nc(N4Cc5ccccc5C[C@@H]4C(=O)N[Dy])n3)ccn2)CCO1 | sEH | 0 |
294,909,105 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC12CCCC(CO1)C2 | Cl.NCc1cc(Br)no1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cc(Br)no2)nc(NCC23CCCC(CO2)C3)n1)C(=O)N[Dy] | BRD4 | 0 |
31,467,073 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc2c(c1)OCCCO2 | Nc1cc(C2CC2)[nH]n1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(Nc3cc(C4CC4)[nH]n3)n2)cn1 | HSA | 0 |
122,277,678 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Nc1nc2cc(Br)ccn2n1 | COc1ccc(Cl)c(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
150,861,925 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCc2ncc[nH]2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | HSA | 0 |
179,306,333 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCCn4cnnn4)nc(Nc4cc5ccccc5cc4C(=O)N[Dy])n3)ccc2N1 | sEH | 0 |
101,144,470 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(Nc2ccc(F)cn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | HSA | 0 |
87,697,777 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2ncccc2F)nc(NCC(F)(F)C2CC2)n1 | HSA | 0 |
214,248,994 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | NCC1(N2CCOCC2)CC1 | N#Cc1ccc(Nc2nc(NCC3(N4CCOCC4)CC3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | HSA | 0 |
189,222,743 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(O)CCCC3)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(C(F)(F)F)c1 | sEH | 0 |
223,117,610 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(Nc4cc(Cl)nnc4Cl)nc(Nc4ncc(Cl)nc4Cl)n3)n2)cc1 | sEH | 0 |
228,284,598 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NCCC3CC3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)nc1C | BRD4 | 0 |
277,192,395 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 0 |
286,182,708 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCCS(=O)(=O)C2CCOCC2)nc(NCC2(O)CC2)n1 | BRD4 | 0 |
47,026,003 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cc1cc(N)nnc1Cl | COC(=O)c1cc(Nc2nc(Nc3cc(C)c(Cl)nn3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)ccc1F | HSA | 0 |
149,284,682 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | NCCCc1cc(=O)[nH][nH]1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)CC1 | sEH | 0 |
64,723,489 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1nccnc1N | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1nccnc1Nc1nc(NCc2nccn2-c2ccccc2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
70,619,888 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(CC2COC(=O)N2)cc1 | Cl.NCCn1cnc2sccc2c1=O | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCn3cnc4sccc4c3=O)nc(Nc3ccc(CC4COC(=O)N4)cc3)n2)c1 | sEH | 0 |
253,508,275 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCC3CCC(C(F)F)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)n1 | HSA | 0 |
51,532,441 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)c(CO)c1 | HSA | 0 |
274,166,513 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | N#Cc1ccc(N)cc1C(F)(F)F | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)C1=O | sEH | 0 |
283,367,582 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | CCOC(=O)c1cccnc1Nc1nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | sEH | 0 |
255,334,947 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1ccc(S(C)(=O)=O)cc1N | Cl.Cl.NCc1ncccc1F | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2ncccc2F)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 0 |
180,352,978 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Nc1cc(Cl)nc(Cl)n1 | O=C(N[Dy])c1cc(Nc2nc(NCCC3CCCC3(F)F)nc(Nc3cc(Cl)nc(Cl)n3)n2)ccc1Br | HSA | 0 |
3,573,550 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CCOC(=O)c1sc(N)nc1C | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC2(CS(C)(=O)=O)CCOCC2)nc(Nc2nc(C)c(C(=O)OCC)s2)n1 | HSA | 0 |
64,409,500 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCS(=O)CCN.Cl | CN1CCN(C(=O)CCN)CC1 | CCS(=O)CCNc1nc(NCCC(=O)N2CCN(C)CC2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
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