Compile Data Set for Download or QSAR

Found 719 hits with Last Name = 'trivier' and Initial = 'e'   

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 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	Article PubMed	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C2 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C4 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					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	Article PubMed	1.06E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					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	Article PubMed	1.62E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C3 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
LIM domain kinase 1 (Homo sapiens (Human))	BDBM50124354 (CHEMBL3623439) Show SMILES Oc1ccc(Nc2ncc(s2)-c2ccncc2-c2ccccc2Cl)cc1 Show InChI InChI=1S/C20H14ClN3OS/c21-18-4-2-1-3-15(18)17-11-22-10-9-16(17)19-12-23-20(26-19)24-13-5-7-14(25)8-6-13/h1-12,25H,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate				J Med Chem 58: 8309-13 (2015) Article DOI: 10.1021/acs.jmedchem.5b01242 BindingDB Entry DOI: 10.7270/Q27P917N
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200622 (CHEMBL3917975) Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair				3D Structure (crystal)
LIM domain kinase 1 (Homo sapiens (Human))	BDBM50124355 (CHEMBL3623442) Show SMILES CC(C)C(=O)Nc1ncc(s1)-c1ccncc1-c1ccc(C)cc1Cl Show InChI InChI=1S/C19H18ClN3OS/c1-11(2)18(24)23-19-22-10-17(25-19)14-6-7-21-9-15(14)13-5-4-12(3)8-16(13)20/h4-11H,1-3H3,(H,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate				J Med Chem 58: 8309-13 (2015) Article DOI: 10.1021/acs.jmedchem.5b01242 BindingDB Entry DOI: 10.7270/Q27P917N
					More data for this Ligand-Target Pair
LIM domain kinase 2 (Homo sapiens (Human))	BDBM50124354 (CHEMBL3623439) Show SMILES Oc1ccc(Nc2ncc(s2)-c2ccncc2-c2ccccc2Cl)cc1 Show InChI InChI=1S/C20H14ClN3OS/c21-18-4-2-1-3-15(18)17-11-22-10-9-16(17)19-12-23-20(26-19)24-13-5-7-14(25)8-6-13/h1-12,25H,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Curated by ChEMBL					Assay Description Inhibition of human N-terminal GST-tagged LIMK2				J Med Chem 58: 8309-13 (2015) Article DOI: 10.1021/acs.jmedchem.5b01242 BindingDB Entry DOI: 10.7270/Q27P917N
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200572 (CHEMBL3889955) Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(cc1)C(F)(F)F)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H22ClF3N4O/c1-16(18-6-10-20(26)11-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-8-19(9-5-17)25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200569 (CHEMBL3946146) Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H23ClF2N4O2/c1-16(18-6-8-19(26)9-7-18)30-23(33)13-12-22-31-21-3-2-14-29-24(21)32(22)15-17-4-10-20(11-5-17)34-25(27)28/h2-11,14,16,25H,12-13,15H2,1H3,(H,30,33)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200579 (CHEMBL3917466) Show SMILES C[C@H](NC(=O)CSc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H20F4N4O2S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-35-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)34-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200624 (CHEMBL3912114) Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200582 (CHEMBL3944813) Show SMILES COc1ccc(Cn2c(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)nc3cccnc23)cc1 |r| Show InChI InChI=1S/C25H25ClN4O2/c1-17(19-7-9-20(26)10-8-19)28-24(31)14-13-23-29-22-4-3-15-27-25(22)30(23)16-18-5-11-21(32-2)12-6-18/h3-12,15,17H,13-14,16H2,1-2H3,(H,28,31)/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
LIM domain kinase 1 (Homo sapiens (Human))	BDBM50124352 (CHEMBL3623441) Show SMILES CC(C)C(=O)Nc1ncc(s1)-c1ccncc1-c1ccccc1Cl Show InChI InChI=1S/C18H16ClN3OS/c1-11(2)17(23)22-18-21-10-16(24-18)13-7-8-20-9-14(13)12-5-3-4-6-15(12)19/h3-11H,1-2H3,(H,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate				J Med Chem 58: 8309-13 (2015) Article DOI: 10.1021/acs.jmedchem.5b01242 BindingDB Entry DOI: 10.7270/Q27P917N
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50446016 (CHEMBL3103330) Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1 Show InChI InChI=1S/C15H19Cl2N3O2/c16-12-1-2-14(13(17)11-12)18-3-5-19(6-4-18)15(21)20-7-9-22-10-8-20/h1-2,11H,3-10H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs				Bioorg Med Chem 22: 967-77 (2014) Article DOI: 10.1016/j.bmc.2013.12.050 BindingDB Entry DOI: 10.7270/Q25H7HQM
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50187693 (CHEMBL3186509) Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1 Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair				3D Structure (crystal)
LIM domain kinase 1 (Homo sapiens (Human))	BDBM50124400 (CHEMBL3623438) Show SMILES Clc1ccccc1-c1cnccc1-c1cnc(Nc2ccccc2)s1 Show InChI InChI=1S/C20H14ClN3S/c21-18-9-5-4-8-15(18)17-12-22-11-10-16(17)19-13-23-20(25-19)24-14-6-2-1-3-7-14/h1-13H,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate				J Med Chem 58: 8309-13 (2015) Article DOI: 10.1021/acs.jmedchem.5b01242 BindingDB Entry DOI: 10.7270/Q27P917N
					More data for this Ligand-Target Pair
LIM domain kinase 2 (Homo sapiens (Human))	BDBM50124355 (CHEMBL3623442) Show SMILES CC(C)C(=O)Nc1ncc(s1)-c1ccncc1-c1ccc(C)cc1Cl Show InChI InChI=1S/C19H18ClN3OS/c1-11(2)18(24)23-19-22-10-17(25-19)14-6-7-21-9-15(14)13-5-4-12(3)8-16(13)20/h4-11H,1-3H3,(H,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Curated by ChEMBL					Assay Description Inhibition of human N-terminal GST-tagged LIMK2				J Med Chem 58: 8309-13 (2015) Article DOI: 10.1021/acs.jmedchem.5b01242 BindingDB Entry DOI: 10.7270/Q27P917N
					More data for this Ligand-Target Pair
LIM domain kinase 1 (Homo sapiens (Human))	BDBM50124399 (CHEMBL3623437) Show SMILES C[C@@H](Nc1ncc(s1)-c1ccncc1-c1ccccc1Cl)c1ccccc1 |r| Show InChI InChI=1S/C22H18ClN3S/c1-15(16-7-3-2-4-8-16)26-22-25-14-21(27-22)18-11-12-24-13-19(18)17-9-5-6-10-20(17)23/h2-15H,1H3,(H,25,26)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate				J Med Chem 58: 8309-13 (2015) Article DOI: 10.1021/acs.jmedchem.5b01242 BindingDB Entry DOI: 10.7270/Q27P917N
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200664 (CHEMBL3983022) Show SMILES C[C@H](NC(=O)COc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H20ClF3N4O3/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-34-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200650 (CHEMBL3926932) Show SMILES OC[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H22ClFN4O2/c25-18-7-5-17(6-8-18)21(15-31)29-23(32)12-11-22-28-20-2-1-13-27-24(20)30(22)14-16-3-9-19(26)10-4-16/h1-10,13,21,31H,11-12,14-15H2,(H,29,32)/t21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
LIM domain kinase 1 (Homo sapiens (Human))	BDBM50124397 (CHEMBL3623435) Show SMILES CC(C)CNc1ncc(s1)-c1ccncc1-c1ccccc1Cl Show InChI InChI=1S/C18H18ClN3S/c1-12(2)9-21-18-22-11-17(23-18)14-7-8-20-10-15(14)13-5-3-4-6-16(13)19/h3-8,10-12H,9H2,1-2H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate				J Med Chem 58: 8309-13 (2015) Article DOI: 10.1021/acs.jmedchem.5b01242 BindingDB Entry DOI: 10.7270/Q27P917N
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200666 (CHEMBL3916898) Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H22F2N4O/c1-16(18-6-10-20(26)11-7-18)28-23(31)13-12-22-29-21-3-2-14-27-24(21)30(22)15-17-4-8-19(25)9-5-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,31)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396653 (CHEMBL2172122) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Br)ccc2C1 Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
LIM domain kinase 1 (Homo sapiens (Human))	BDBM50124353 (CHEMBL3623443) Show SMILES COc1ccc(-c2cnccc2-c2cnc(NC(=O)C(C)C)s2)c(c1)C(F)(F)F Show InChI InChI=1S/C20H18F3N3O2S/c1-11(2)18(27)26-19-25-10-17(29-19)14-6-7-24-9-15(14)13-5-4-12(28-3)8-16(13)20(21,22)23/h4-11H,1-3H3,(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate				J Med Chem 58: 8309-13 (2015) Article DOI: 10.1021/acs.jmedchem.5b01242 BindingDB Entry DOI: 10.7270/Q27P917N
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200578 (CHEMBL3982059) Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C25H22F4N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396661 (CHEMBL2172110) Show SMILES CC1Cc2ccccc2CN1S(=O)(=O)c1cccc(c1)C(O)=O Show InChI InChI=1S/C17H17NO4S/c1-12-9-13-5-2-3-6-15(13)11-18(12)23(21,22)16-8-4-7-14(10-16)17(19)20/h2-8,10,12H,9,11H2,1H3,(H,19,20)	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	8.60	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396695 (CHEMBL2172121) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Cl)ccc2C1 Show InChI InChI=1S/C16H14ClNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396694 (CHEMBL2172112) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2[N+]([O-])=O Show InChI InChI=1S/C16H14N2O6S/c19-16(20)11-3-1-5-13(9-11)25(23,24)17-8-7-14-12(10-17)4-2-6-15(14)18(21)22/h1-6,9H,7-8,10H2,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396693 (CHEMBL2172067) Show SMILES O=S(=O)(N1CCc2ccccc2C1)c1cccc(c1)-c1nnn[nH]1 Show InChI InChI=1S/C16H15N5O2S/c22-24(23,21-9-8-12-4-1-2-5-14(12)11-21)15-7-3-6-13(10-15)16-17-19-20-18-16/h1-7,10H,8-9,11H2,(H,17,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50446017 (CHEMBL3103349) Show SMILES Ic1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1 Show InChI InChI=1S/C15H20IN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs				Bioorg Med Chem 22: 967-77 (2014) Article DOI: 10.1016/j.bmc.2013.12.050 BindingDB Entry DOI: 10.7270/Q25H7HQM
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200651 (CHEMBL3964183) Show SMILES C[C@H](NC(=O)C[S+]([O-])c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200651 (CHEMBL3964183) Show SMILES C[C@H](NC(=O)C[S+]([O-])c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200580 (CHEMBL3907343) Show SMILES C[C@H](NC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H21ClFN5O/c1-15(17-6-8-18(24)9-7-17)28-23(31)27-13-21-29-20-3-2-12-26-22(20)30(21)14-16-4-10-19(25)11-5-16/h2-12,15H,13-14H2,1H3,(H2,27,28,31)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50430719 (CHEMBL2333522) Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O |r| Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1	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	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells assessed as inhibition of aerobic reduction of dinitrobenzamide...				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396658 (CHEMBL2172114) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Br)cccc2C1 Show InChI InChI=1S/C16H14BrNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396659 (CHEMBL2172113) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Cl)cccc2C1 Show InChI InChI=1S/C16H14ClNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50446018 (CHEMBL3103348) Show SMILES Brc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1 Show InChI InChI=1S/C15H20BrN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs				Bioorg Med Chem 22: 967-77 (2014) Article DOI: 10.1016/j.bmc.2013.12.050 BindingDB Entry DOI: 10.7270/Q25H7HQM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396653 (CHEMBL2172122) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Br)ccc2C1 Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396692 (CHEMBL2172087) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(Br)cc2C1 Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-11-6-7-18(10-13(11)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50446015 (CHEMBL3103331) Show SMILES Cc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1 Show InChI InChI=1S/C16H22ClN3O2/c1-13-12-14(17)2-3-15(13)18-4-6-19(7-5-18)16(21)20-8-10-22-11-9-20/h2-3,12H,4-11H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs				Bioorg Med Chem 22: 967-77 (2014) Article DOI: 10.1016/j.bmc.2013.12.050 BindingDB Entry DOI: 10.7270/Q25H7HQM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396704 (CHEMBL2172072) Show SMILES CNC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50446014 (CHEMBL3103332) Show SMILES OCc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1 Show InChI InChI=1S/C16H22ClN3O3/c17-14-1-2-15(13(11-14)12-21)18-3-5-19(6-4-18)16(22)20-7-9-23-10-8-20/h1-2,11,21H,3-10,12H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs				Bioorg Med Chem 22: 967-77 (2014) Article DOI: 10.1016/j.bmc.2013.12.050 BindingDB Entry DOI: 10.7270/Q25H7HQM
					More data for this Ligand-Target Pair
LIM domain kinase 1 (Homo sapiens (Human))	BDBM50124363 (CHEMBL3622874) Show SMILES CCCNc1ncc(s1)-c1ccncc1-c1ccc(OC)cc1C(F)(F)F Show InChI InChI=1S/C19H18F3N3OS/c1-3-7-24-18-25-11-17(27-18)14-6-8-23-10-15(14)13-5-4-12(26-2)9-16(13)19(20,21)22/h4-6,8-11H,3,7H2,1-2H3,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Cancer Research Technology Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate				J Med Chem 58: 8309-13 (2015) Article DOI: 10.1021/acs.jmedchem.5b01242 BindingDB Entry DOI: 10.7270/Q27P917N
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396650 (CHEMBL2172220) Show SMILES Cc1ccc2CCN(Cc2c1)S(=O)(=O)c1cccc(c1)C(O)=O Show InChI InChI=1S/C17H17NO4S/c1-12-5-6-13-7-8-18(11-15(13)9-12)23(21,22)16-4-2-3-14(10-16)17(19)20/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)	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	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396676 (CHEMBL1566492) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)	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	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396707 (CHEMBL2172069) Show SMILES O=C(N1CCOCC1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C20H22N2O4S/c23-20(21-10-12-26-13-11-21)17-6-3-7-19(14-17)27(24,25)22-9-8-16-4-1-2-5-18(16)15-22/h1-7,14H,8-13,15H2	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	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200622 (CHEMBL3917975) Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396657 (CHEMBL2172115) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(I)cccc2C1 Show InChI InChI=1S/C16H14INO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396719 (CHEMBL2172088) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(I)cc2C1 Show InChI InChI=1S/C16H14INO4S/c17-14-5-4-11-6-7-18(10-13(11)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair

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