Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50000318   

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))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	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 Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				J Med Chem 60: 9003-9011 (2017) Article DOI: 10.1021/acs.jmedchem.7b01237 BindingDB Entry DOI: 10.7270/Q2KP84K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	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	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				J Med Chem 60: 9003-9011 (2017) Article DOI: 10.1021/acs.jmedchem.7b01237 BindingDB Entry DOI: 10.7270/Q2KP84K3
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50246196 (CHEMBL4065195) Show SMILES [Na+].[O-]S(=O)(=O)CCCNC(=O)CCCCC1CCSS1 Show InChI InChI=1S/C11H21NO4S3.Na/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10;/h10H,1-9H2,(H,12,13)(H,14,15,16);/q;+1/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	654	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				J Med Chem 60: 9003-9011 (2017) Article DOI: 10.1021/acs.jmedchem.7b01237 BindingDB Entry DOI: 10.7270/Q2KP84K3
					More data for this Ligand-Target Pair
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50246196 (CHEMBL4065195) Show SMILES [Na+].[O-]S(=O)(=O)CCCNC(=O)CCCCC1CCSS1 Show InChI InChI=1S/C11H21NO4S3.Na/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10;/h10H,1-9H2,(H,12,13)(H,14,15,16);/q;+1/p-1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	728	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				J Med Chem 60: 9003-9011 (2017) Article DOI: 10.1021/acs.jmedchem.7b01237 BindingDB Entry DOI: 10.7270/Q2KP84K3
					More data for this Ligand-Target Pair
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50246204 (CHEMBL4094756) Show SMILES Oc1ccc(Br)cc1\C=C\S(O)(=O)=O Show InChI InChI=1S/C8H7BrO4S/c9-7-1-2-8(10)6(5-7)3-4-14(11,12)13/h1-5,10H,(H,11,12,13)/b4-3+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	4.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				J Med Chem 60: 9003-9011 (2017) Article DOI: 10.1021/acs.jmedchem.7b01237 BindingDB Entry DOI: 10.7270/Q2KP84K3
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50246204 (CHEMBL4094756) Show SMILES Oc1ccc(Br)cc1\C=C\S(O)(=O)=O Show InChI InChI=1S/C8H7BrO4S/c9-7-1-2-8(10)6(5-7)3-4-14(11,12)13/h1-5,10H,(H,11,12,13)/b4-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	6.83E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				J Med Chem 60: 9003-9011 (2017) Article DOI: 10.1021/acs.jmedchem.7b01237 BindingDB Entry DOI: 10.7270/Q2KP84K3
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50246196 (CHEMBL4065195) Show SMILES [Na+].[O-]S(=O)(=O)CCCNC(=O)CCCCC1CCSS1 Show InChI InChI=1S/C11H21NO4S3.Na/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10;/h10H,1-9H2,(H,12,13)(H,14,15,16);/q;+1/p-1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	8.75E+5	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Binding affinity to human 15N-labeled MMP-12 catalytic domain (G106 to G263 residues) expressed in Escherichia coli BL21 Gold by 1H NSQC NMR method				J Med Chem 60: 9003-9011 (2017) Article DOI: 10.1021/acs.jmedchem.7b01237 BindingDB Entry DOI: 10.7270/Q2KP84K3
					More data for this Ligand-Target Pair