Compile Data Set for Download or QSAR

Found 422 hits with Last Name = 'twenter' and Initial = 'b'   

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
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM220118 (US9271961, EM1404) Show SMILES C[C@@]12CCC3C(CCc4cc(ccc34)C(N)=O)C1CC[C@@]21CCC(C)(C)C(=O)O1 |r| Show InChI InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18?,19?,20?,24-,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM220117 (US9271961, 4-Carboxy-2',4'-dinitrodiphenyl...) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2N(=O)=O)N(=O)=O)c1 Show InChI InChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem	US Patent	380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM220117 (US9271961, 4-Carboxy-2',4'-dinitrodiphenyl...) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2N(=O)=O)N(=O)=O)c1 Show InChI InChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem	US Patent	1.32E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM220121 (US9271961, Cloxazolam) Show SMILES Clc1ccc2NC(=O)CN3CCOC3(c3ccccc3Cl)c2c1 Show InChI InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid UniChem	US Patent	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM220117 (US9271961, 4-Carboxy-2',4'-dinitrodiphenyl...) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2N(=O)=O)N(=O)=O)c1 Show InChI InChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem	US Patent	2.66E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM220116 (US9271961, CBM) Show SMILES COc1ccc2n(cc(CNC(C)=O)c2c1)C(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C19H17ClN2O3/c1-12(23)21-10-14-11-22(18-8-7-16(25-2)9-17(14)18)19(24)13-3-5-15(20)6-4-13/h3-9,11H,10H2,1-2H3,(H,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM220121 (US9271961, Cloxazolam) Show SMILES Clc1ccc2NC(=O)CN3CCOC3(c3ccccc3Cl)c2c1 Show InChI InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid UniChem	US Patent	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM220121 (US9271961, Cloxazolam) Show SMILES Clc1ccc2NC(=O)CN3CCOC3(c3ccccc3Cl)c2c1 Show InChI InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid UniChem	US Patent	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50396691 (CHEMBL449572 | US9271961, Jasmonic acid) Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O |r| Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	US Patent	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396691 (CHEMBL449572 | US9271961, Jasmonic acid) Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O |r| Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	US Patent	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM220116 (US9271961, CBM) Show SMILES COc1ccc2n(cc(CNC(C)=O)c2c1)C(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C19H17ClN2O3/c1-12(23)21-10-14-11-22(18-8-7-16(25-2)9-17(14)18)19(24)13-3-5-15(20)6-4-13/h3-9,11H,10H2,1-2H3,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM220116 (US9271961, CBM) Show SMILES COc1ccc2n(cc(CNC(C)=O)c2c1)C(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C19H17ClN2O3/c1-12(23)21-10-14-11-22(18-8-7-16(25-2)9-17(14)18)19(24)13-3-5-15(20)6-4-13/h3-9,11H,10H2,1-2H3,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396691 (CHEMBL449572 | US9271961, Jasmonic acid) Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O |r| Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	US Patent	1.06E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM17636 (2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...) Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM17636 (2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...) Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX2 expressed in baculovirus infected SF-21 cells assessed as formation of PGH2 from PGG2 using arachidonic acid as substrate preincub...				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM17636 (2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...) Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant COX2				Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16452 ((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...) Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50385687 (CHEMBL2041555) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2[N+]([O-])=O)C(F)(F)F)c1 Show InChI InChI=1S/C14H9F3N2O4/c15-14(16,17)9-4-5-11(12(7-9)19(22)23)18-10-3-1-2-8(6-10)13(20)21/h1-7,18H,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM220123 (US9271961, BMT 5-119) Show SMILES OC(=O)c1ccccc1Nc1cc(ccc1N(=O)=O)C(F)(F)F Show InChI InChI=1S/C14H9F3N2O4/c15-14(16,17)8-5-6-12(19(22)23)11(7-8)18-10-4-2-1-3-9(10)13(20)21/h1-7,18H,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50385719 (CHEMBL2043307) Show SMILES COc1ccc(Nc2ccccc2C(O)=O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H12N2O5/c1-21-9-6-7-12(13(8-9)16(19)20)15-11-5-3-2-4-10(11)14(17)18/h2-8,15H,1H3,(H,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1 Show InChI InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1 Show InChI InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of AKR1C3 by fluorimetric method				Bioorg Med Chem Lett 21: 1464-8 (2011) Article DOI: 10.1016/j.bmcl.2011.01.010 BindingDB Entry DOI: 10.7270/Q24J0FD4
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50337281 (3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1 Show InChI InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM220122 (US9271961, BMT 3-224) Show SMILES CC(=O)c1ccc(C(O)=O)c(Nc2ccccc2C(O)=O)c1 Show InChI InChI=1S/C16H13NO5/c1-9(18)10-6-7-12(16(21)22)14(8-10)17-13-5-3-2-4-11(13)15(19)20/h2-8,17H,1H3,(H,19,20)(H,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM35916 (flufenamic acid analogue, 42) Show SMILES CC(C)(C)c1ccc(Nc2ccccc2C(O)=O)cc1 Show InChI InChI=1S/C17H19NO2/c1-17(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)16(19)20/h4-11,18H,1-3H3,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50385688 (CHEMBL2041556) Show SMILES COc1ccc(Nc2cccc(c2)C(O)=O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C14H12N2O5/c1-21-11-5-6-12(13(8-11)16(19)20)15-10-4-2-3-9(7-10)14(17)18/h2-8,15H,1H3,(H,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM220124 (US9271961, BMT 4-90) Show SMILES COc1ccc(c(Nc2ccccc2C(O)=O)c1)N(=O)=O Show InChI InChI=1S/C14H12N2O5/c1-21-9-6-7-13(16(19)20)12(8-9)15-11-5-3-2-4-10(11)14(17)18/h2-8,15H,1H3,(H,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50385710 (CHEMBL2043300) Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C13H10N2O4/c16-13(17)11-6-1-2-7-12(11)14-9-4-3-5-10(8-9)15(18)19/h1-8,14H,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50385686 (CHEMBL2041554) Show SMILES CC(=O)c1ccc(Nc2cccc(c2)C(O)=O)c(c1)C(O)=O Show InChI InChI=1S/C16H13NO5/c1-9(18)10-5-6-14(13(8-10)16(21)22)17-12-4-2-3-11(7-12)15(19)20/h2-8,17H,1H3,(H,19,20)(H,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50385689 (CHEMBL2041557) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2OC(F)(F)F)[N+]([O-])=O)c1 Show InChI InChI=1S/C14H9F3N2O5/c15-14(16,17)24-12-7-10(19(22)23)4-5-11(12)18-9-3-1-2-8(6-9)13(20)21/h1-7,18H,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50337282 (3-[N-(4-acetylphenyl)amino]benzoic acid | CHEMBL16...) Show SMILES CC(=O)c1ccc(Nc2cccc(c2)C(O)=O)cc1 Show InChI InChI=1S/C15H13NO3/c1-10(17)11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)15(18)19/h2-9,16H,1H3,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM17636 (2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...) Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM17636 (2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...) Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM17636 (2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...) Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of AKR1C3 by fluorimetric method				Bioorg Med Chem Lett 21: 1464-8 (2011) Article DOI: 10.1016/j.bmcl.2011.01.010 BindingDB Entry DOI: 10.7270/Q24J0FD4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50337282 (3-[N-(4-acetylphenyl)amino]benzoic acid | CHEMBL16...) Show SMILES CC(=O)c1ccc(Nc2cccc(c2)C(O)=O)cc1 Show InChI InChI=1S/C15H13NO3/c1-10(17)11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)15(18)19/h2-9,16H,1H3,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of AKR1C3 by fluorimetric method				Bioorg Med Chem Lett 21: 1464-8 (2011) Article DOI: 10.1016/j.bmcl.2011.01.010 BindingDB Entry DOI: 10.7270/Q24J0FD4
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50337282 (3-[N-(4-acetylphenyl)amino]benzoic acid | CHEMBL16...) Show SMILES CC(=O)c1ccc(Nc2cccc(c2)C(O)=O)cc1 Show InChI InChI=1S/C15H13NO3/c1-10(17)11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)15(18)19/h2-9,16H,1H3,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50337283 (3-[N-(4-trifluoromethylphenyl)amino]benzoic acid |...) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1 Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50385722 (CHEMBL2043310) Show SMILES COc1ccc(C(O)=O)c(Nc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C15H12F3NO3/c1-22-11-5-6-12(14(20)21)13(8-11)19-10-4-2-3-9(7-10)15(16,17)18/h2-8,19H,1H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50337283 (3-[N-(4-trifluoromethylphenyl)amino]benzoic acid |...) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1 Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50337283 (3-[N-(4-trifluoromethylphenyl)amino]benzoic acid |...) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1 Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of AKR1C3 by fluorimetric method				Bioorg Med Chem Lett 21: 1464-8 (2011) Article DOI: 10.1016/j.bmcl.2011.01.010 BindingDB Entry DOI: 10.7270/Q24J0FD4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50385716 (CHEMBL2043303) Show SMILES OC(=O)c1ccccc1Nc1ccc(Cl)cc1 Show InChI InChI=1S/C13H10ClNO2/c14-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50382163 (CHEMBL2023820) Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1 Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay				Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50385771 (CHEMBL2040884) Show SMILES COc1ccc(C(O)=O)c(Nc2ccc(cc2)C(C)(C)C)c1 Show InChI InChI=1S/C18H21NO3/c1-18(2,3)12-5-7-13(8-6-12)19-16-11-14(22-4)9-10-15(16)17(20)21/h5-11,19H,1-4H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50385761 (CHEMBL2043313) Show SMILES COc1ccc(C(O)=O)c(Nc2cccc(c2)[N+]([O-])=O)c1 Show InChI InChI=1S/C14H12N2O5/c1-21-11-5-6-12(14(17)18)13(8-11)15-9-3-2-4-10(7-9)16(19)20/h2-8,15H,1H3,(H,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM220115 (US9271961, 13) Show SMILES COC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1 Show InChI InChI=1S/C18H14N2O4/c1-24-18(21)12-5-4-6-13(11-12)19-16-9-10-17(20(22)23)15-8-3-2-7-14(15)16/h2-11,19H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM69369 (2-(4-methoxyanilino)benzoic acid | 2-(p-anisidino)...) Show SMILES COc1ccc(Nc2ccccc2C(O)=O)cc1 Show InChI InChI=1S/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay				J Med Chem 55: 2311-23 (2012) Article DOI: 10.1021/jm201547v BindingDB Entry DOI: 10.7270/Q2C24XGP
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50337285 (3-[N-(4-bromophenyl)amino]benzoic acid | CHEMBL168...) Show SMILES OC(=O)c1cccc(Nc2ccc(Br)cc2)c1 Show InChI InChI=1S/C13H10BrNO2/c14-10-4-6-11(7-5-10)15-12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair				3D Structure (docked)

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