Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50031588'   

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 1 (Homo sapiens (Human))	BDBM50031588 (CHEMBL3359181) Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	710	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by fluorescent thermal shift assay				J Med Chem 57: 9435-46 (2014) Article DOI: 10.1021/jm501003k BindingDB Entry DOI: 10.7270/Q280547S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50031588 (CHEMBL3359181) Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 1 at pH7 and 25 degC by stopped-flow kinetic inhibition assay				J Med Chem 57: 9435-46 (2014) Article DOI: 10.1021/jm501003k BindingDB Entry DOI: 10.7270/Q280547S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50031588 (CHEMBL3359181) Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetry				J Med Chem 57: 9435-46 (2014) Article DOI: 10.1021/jm501003k BindingDB Entry DOI: 10.7270/Q280547S
					More data for this Ligand-Target Pair				3D Structure (crystal)