Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 12' and Ligand = 'BDBM50163858'   

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
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	1.80E+6	8.0	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant at pH 8 by surface plasmon resonance assay				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	833	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay				Bioorg Med Chem 21: 6937-47 (2013) Article DOI: 10.1016/j.bmc.2013.09.029 BindingDB Entry DOI: 10.7270/Q2S46VZ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	3.60E+5	6.0	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant at pH 6 by surface plasmon resonance assay				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	n/a	0.320	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	n/a	0.310	n/a	6.0	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant at pH 6 by surface plasmon resonance assay				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	860	n/a	n/a	n/a	6.0	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 6 by surface p...				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	6.0	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 6 by surface pl...				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	n/a	0.180	n/a	7.0	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant at pH 7 by surface plasmon resonance assay				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	210	n/a	n/a	n/a	7.0	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 7 by surface p...				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	270	n/a	n/a	n/a	7.0	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 7 by surface pl...				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	n/a	0.200	n/a	8.0	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant at pH 8 by surface plasmon resonance assay				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	120	n/a	n/a	n/a	8.0	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 8 by surface p...				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	190	n/a	n/a	n/a	8.0	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 8 by surface pl...				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	n/a	0.320	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to CA12 (unknown origin) assessed as dissociation rate constant at pH 7 by SPR assay				J Med Chem 61: 2292-2302 (2018) Article DOI: 10.1021/acs.jmedchem.7b01408 BindingDB Entry DOI: 10.7270/Q23T9KNS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay				J Med Chem 61: 2292-2302 (2018) Article DOI: 10.1021/acs.jmedchem.7b01408 BindingDB Entry DOI: 10.7270/Q23T9KNS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50163858 (CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...) Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1 Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	1.60E+6	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant after 30 secs by surface plasmon resonance assay				J Med Chem 59: 2083-93 (2016) Article DOI: 10.1021/acs.jmedchem.5b01723 BindingDB Entry DOI: 10.7270/Q2571DWK
					More data for this Ligand-Target Pair				3D Structure (crystal)