Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50001867   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422425 (CHEMBL4175585) Show SMILES Oc1cc(ccc1F)C(=C)c1cccc(n1)-c1cccc(O)c1F Show InChI InChI=1S/C42H69N5O5/c1-50-37-23-22-35-32-38(42(49)52-40(35)33-37)41(48)47-31-19-30-45-28-17-8-7-15-26-43-24-13-5-3-4-6-14-25-44-27-16-9-10-18-29-46-34-36-20-11-12-21-39(36)51-2/h11-12,20-23,32-33,35,40,43-46H,3-10,13-19,24-31,34H2,1-2H3,(H,47,48)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair				3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422397 (CHEMBL4176263) Show SMILES Cc1ccc2nc(ccc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C46H72N4O2/c1-47-31-17-7-5-6-8-18-32-48(2)34-20-10-12-22-36-50(40-44-24-14-16-26-46(44)52-4)38-42-29-27-41(28-30-42)37-49(35-21-11-9-19-33-47)39-43-23-13-15-25-45(43)51-3/h13-16,23-30H,5-12,17-22,31-40H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair				3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422422 (CHEMBL4164239) Show SMILES Cc1cc(ccc1O)-c1ccc2ccc(nc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C40H71N5O2/c1-46-39-25-13-11-23-37(39)35-44-33-21-9-7-19-31-42-29-17-5-3-15-27-41-28-16-4-6-18-30-43-32-20-8-10-22-34-45-36-38-24-12-14-26-40(38)47-2/h11-14,23-26,41-45H,3-10,15-22,27-36H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422417 (CHEMBL4165659) Show SMILES Oc1cc(ccc1F)C(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C46H84N6O2/c1-53-45-29-17-15-27-43(45)41-51-39-25-37-49-35-23-13-11-21-33-47-31-19-9-7-5-3-4-6-8-10-20-32-48-34-22-12-14-24-36-50-38-26-40-52-42-44-28-16-18-30-46(44)54-2/h15-18,27-30,47-52H,3-14,19-26,31-42H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422419 (CHEMBL4168004) Show SMILES Oc1cc(ccc1F)C(=O)c1ccc2ccc(cc2n1)C#N Show InChI InChI=1S/C42H68IN5O5/c1-51-37-20-18-34-31-38(42(50)53-40(34)32-37)41(49)48-29-17-28-46-26-15-8-7-13-24-44-22-11-5-3-4-6-12-23-45-25-14-9-10-16-27-47-33-35-30-36(43)19-21-39(35)52-2/h18-21,30-32,34,40,44-47H,3-17,22-29,33H2,1-2H3,(H,48,49)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair				3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422398 (CHEMBL4172463) Show SMILES Oc1cc(ccc1F)C(=O)c1ccc2ccc(cc2n1)-c1nnn[nH]1 Show InChI InChI=1S/C45H72N4O2/c1-4-5-6-7-8-12-21-34-49(39-43-24-15-17-26-45(43)51-3)35-22-13-11-20-32-47-37-41-29-27-40(28-30-41)36-46-31-18-9-10-19-33-48-38-42-23-14-16-25-44(42)50-2/h14-17,23-30,46-48H,4-13,18-22,31-39H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422416 (CHEMBL4171902) Show SMILES Oc1cc(ccc1F)C(=O)c1ccc2ccccc2n1 Show InChI InChI=1S/C36H60N2O4/c1-39-35-23-13-11-21-33(35)31-37-25-15-5-9-19-29-41-27-17-7-3-4-8-18-28-42-30-20-10-6-16-26-38-32-34-22-12-14-24-36(34)40-2/h11-14,21-24,37-38H,3-10,15-20,25-32H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair				3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50197831 (CHEMBL3949996) Show SMILES Oc1cc(ccc1F)C(=O)c1cccc(n1)-c1cccc(O)c1F Show InChI InChI=1S/C18H11F2NO3/c19-12-8-7-10(9-16(12)23)18(24)14-5-2-4-13(21-14)11-3-1-6-15(22)17(11)20/h1-9,22-23H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair				3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422421 (CHEMBL4174579) Show SMILES OC(=O)CNc1ccc2ccc(nc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C40H76N6O3/c1-2-22-39(48)46-38(35-36-23-25-37(47)26-24-36)40(49)45-34-21-33-44-32-20-14-13-19-31-43-29-17-11-8-6-4-3-5-7-10-16-28-42-30-18-12-9-15-27-41/h23-26,38,42-44,47H,2-22,27-35,41H2,1H3,(H,45,49)(H,46,48)/t38-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422420 (CHEMBL4164576) Show SMILES Nc1ccc2ccc(nc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C30H56N8O2/c31-18-9-3-6-12-21-33-19-10-4-1-2-5-11-20-34-22-13-7-8-14-23-35-24-15-25-36-30(40)28-17-16-27(37-38-32)26-29(28)39/h16-17,26,33-35,39H,1-15,18-25,31H2,(H,36,40)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422426 (CHEMBL4169325) Show SMILES CN(c1ccc(F)c(O)c1)c1cccc(n1)-c1cccc(O)c1F Show InChI InChI=1S/C48H84N6O4/c1-3-25-47(56)54-45(40-42-28-30-44(55)31-29-42)48(57)53-39-24-38-51-36-22-13-12-20-34-49-32-18-10-8-6-4-5-7-9-11-19-33-50-35-21-14-15-23-37-52-41-43-26-16-17-27-46(43)58-2/h16-17,26-31,45,49-52,55H,3-15,18-25,32-41H2,1-2H3,(H,53,57)(H,54,56)/t45-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair				3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422427 (CHEMBL4177499) Show SMILES Oc1cc(Nc2cccc(n2)-c2cccc(O)c2F)ccc1F Show InChI InChI=1S/C44H62N4O2/c1-49-43-19-13-11-17-41(43)35-47-33-39-25-21-37(22-26-39)31-45-29-15-9-7-5-3-4-6-8-10-16-30-46-32-38-23-27-40(28-24-38)34-48-36-42-18-12-14-20-44(42)50-2/h11-14,17-28,45-48H,3-10,15-16,29-36H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422402 (CHEMBL4171183) Show SMILES Oc1cc(Oc2cccc(n2)-c2cccc(O)c2F)ccc1F Show InChI InChI=1S/C48H62N4O2/c1-53-47-17-9-7-15-45(47)37-51-33-13-5-3-11-31-49-35-39-19-23-41(24-20-39)43-27-29-44(30-28-43)42-25-21-40(22-26-42)36-50-32-12-4-6-14-34-52-38-46-16-8-10-18-48(46)54-2/h7-10,15-30,49-52H,3-6,11-14,31-38H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair				3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422418 (CHEMBL4175870) Show SMILES Oc1ccc2nc(ccc2c1)C(=O)c1ccc(F)c(O)c1 Show InChI InChI=1S/C40H72N6O2/c1-47-39-23-11-9-21-37(39)35-45-33-19-31-43-29-17-7-5-15-27-41-25-13-3-4-14-26-42-28-16-6-8-18-30-44-32-20-34-46-36-38-22-10-12-24-40(38)48-2/h9-12,21-24,41-46H,3-8,13-20,25-36H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	119	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422423 (CHEMBL4160081) Show SMILES Oc1cccc(c1F)-c1cccc(n1)C(=O)Nc1ccc(F)c(O)c1 Show InChI InChI=1S/C34H64N6O3/c1-2-16-33(42)40-32(29-30-17-19-31(41)20-18-30)34(43)39-28-15-27-38-26-14-8-7-13-25-37-24-12-6-5-11-23-36-22-10-4-3-9-21-35/h17-20,32,36-38,41H,2-16,21-29,35H2,1H3,(H,39,43)(H,40,42)/t32-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	336	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422399 (CHEMBL4167395) Show SMILES Oc1cccc(c1F)-c1cccc(NC(=O)c2ccc(F)c(O)c2)n1 Show InChI InChI=1S/C19H18BrP/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	686	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14 (Homo sapiens (Human))	BDBM50422424 (CHEMBL4170719) Show SMILES CN(C(=O)c1ccc(F)c(O)c1)c1cccc(n1)-c1cccc(O)c1F Show InChI InChI=1S/C42H76N6O2/c1-49-41-25-13-11-23-39(41)37-47-35-21-33-45-31-19-9-7-17-29-43-27-15-5-3-4-6-16-28-44-30-18-8-10-20-32-46-34-22-36-48-38-40-24-12-14-26-42(40)50-2/h11-14,23-26,43-48H,3-10,15-22,27-38H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.03E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...				Eur J Med Chem 155: 61-76 (2018) Article DOI: 10.1016/j.ejmech.2018.05.029 BindingDB Entry DOI: 10.7270/Q23F4S76
					More data for this Ligand-Target Pair