Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 12' and Ligand = 'BDBM50031560'   

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))	BDBM50031560 (CHEMBL3359177) Show SMILES [Cl-].CN(C)c1ccc2c(-c3ccc(NC(=S)NCCOc4ccc(cc4)S(N)(=O)=O)cc3C(O)=O)c3ccc(cc3oc2c1)=[N+](C)C |(;27.75,-3.28,;27.75,-1.74,;29.08,-.97,;26.41,-.97,;25.08,-1.74,;23.75,-.97,;23.75,.57,;22.41,1.34,;21.08,.57,;19.74,1.34,;18.41,.57,;18.41,-.97,;17.08,-1.74,;15.74,-.97,;15.74,.57,;14.41,-1.74,;13.08,-.97,;11.74,-1.74,;10.41,-.97,;9.07,-1.74,;7.74,-.97,;6.41,-1.74,;6.41,-3.28,;7.74,-4.05,;9.07,-3.28,;5.07,-4.05,;4.3,-2.71,;3.74,-4.82,;5.84,-5.38,;19.74,-1.74,;21.08,-.97,;22.41,-1.74,;22.41,-3.28,;23.94,-1.9,;22.41,2.88,;21.08,3.65,;21.08,5.19,;22.41,5.96,;23.75,5.19,;23.75,3.65,;25.08,2.88,;25.08,1.34,;26.41,.57,;22.41,7.5,;23.75,8.27,;21.08,8.27,)| Show InChI InChI=1S/C33H33N5O6S2.ClH/c1-37(2)21-6-13-26-29(18-21)44-30-19-22(38(3)4)7-14-27(30)31(26)25-12-5-20(17-28(25)32(39)40)36-33(45)35-15-16-43-23-8-10-24(11-9-23)46(34,41)42;/h5-14,17-19H,15-16H2,1-4H3,(H4,34,35,39,40,41,42,45);1H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	609	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human CA-12 by stopped flow CO2 hydrase assay				J Med Chem 57: 9673-86 (2014) Article DOI: 10.1021/jm501497m BindingDB Entry DOI: 10.7270/Q2CR5W08
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