Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 4' and Ligand = 'BDBM10885'   

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 4 (Bos taurus (bovine))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Agricultural Sciences and Veterinary Medicine					Assay Description An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...				J Med Chem 46: 2187-96 (2003) Article DOI: 10.1021/jm021123s BindingDB Entry DOI: 10.7270/Q2XK8CR9
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Bos taurus (bovine))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	45	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 Inhibitory activity against bovine carbonic anhydrase isozyme IV isolated from bovine lung microsomes, by esterase assay method.				Bioorg Med Chem Lett 13: 1005-9 (2003) BindingDB Entry DOI: 10.7270/Q2PV6KXV
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Bos taurus (bovine))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	45	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 Inhibitory activity against bovine carbonic anhydrase IV				J Med Chem 45: 1466-76 (2002) BindingDB Entry DOI: 10.7270/Q2N29XN9
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Bos taurus (bovine))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi Curated by ChEMBL					Assay Description Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).				J Med Chem 42: 2641-50 (1999) Article DOI: 10.1021/jm9900523 BindingDB Entry DOI: 10.7270/Q2J67HMK
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Bos taurus (bovine))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	45	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 Inhibitory activity against human cloned Carbonic Anhydrase isozyme(bCA IV)				Bioorg Med Chem Lett 12: 1551-7 (2002) BindingDB Entry DOI: 10.7270/Q2B56K7W
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Bos taurus (bovine))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi Curated by ChEMBL					Assay Description Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung				Bioorg Med Chem Lett 13: 2867-73 (2003) BindingDB Entry DOI: 10.7270/Q2BR8SQ8
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Bos taurus (bovine))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...				J Med Chem 47: 1272-9 (2004) Article DOI: 10.1021/jm031057+ BindingDB Entry DOI: 10.7270/Q2MW2FDP
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Bos taurus (bovine))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	45.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
A.P.S. University Curated by ChEMBL					Assay Description Inhibition of bovine CA4				Bioorg Med Chem Lett 16: 2044-51 (2006) Article DOI: 10.1016/j.bmcl.2005.08.071 BindingDB Entry DOI: 10.7270/Q20Z761V
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	3.95E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wollongong Curated by ChEMBL					Assay Description Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flo...				J Med Chem 63: 3317-3326 (2020) Article DOI: 10.1021/acs.jmedchem.9b02090 BindingDB Entry DOI: 10.7270/Q25Q50JG
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	3.95E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini-CNR Curated by ChEMBL					Assay Description Inhibition of human full length carbonic anhydrase 4 by stopped flow CO2 hydrase assay				Bioorg Med Chem Lett 18: 2669-74 (2008) Article DOI: 10.1016/j.bmcl.2008.03.023 BindingDB Entry DOI: 10.7270/Q23R0TRX
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Concentration which produces 50% Inhibition of human Carbonic anhydrase IV				J Med Chem 45: 888-93 (2002) Article DOI: 10.1021/jm010163d BindingDB Entry DOI: 10.7270/Q2P84FN0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	45.3	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)