Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50006070   

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 2 (Homo sapiens (Human))	BDBM50044312 (CHEMBL302780 | Fluoro-(octane-1-sulfonyl)-methanes...) Show SMILES CCCCCCCCS(=O)(=O)C(F)S(N)(=O)=O Show InChI InChI=1S/C9H20FNO4S2/c1-2-3-4-5-6-7-8-16(12,13)9(10)17(11,14)15/h9H,2-8H2,1H3,(H2,11,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (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	DrugBank MMDB PDB PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044313 (CHEMBL304131 | Chloro-(octane-1-sulfonyl)-methanes...) Show SMILES CCCCCCCCS(=O)(=O)C(Cl)S(N)(=O)=O Show InChI InChI=1S/C9H20ClNO4S2/c1-2-3-4-5-6-7-8-16(12,13)9(10)17(11,14)15/h9H,2-8H2,1H3,(H2,11,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044311 (CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...) Show SMILES NS(=O)(=O)C(F)(F)F Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	MMDB PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044309 ((Octane-1-sulfonyl)-methanesulfonamide | CHEMBL421...) Show SMILES CCCCCCCCS(=O)(=O)CS(N)(=O)=O Show InChI InChI=1S/C9H21NO4S2/c1-2-3-4-5-6-7-8-15(11,12)9-16(10,13)14/h2-9H2,1H3,(H2,10,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044317 ((2-Phenyl-ethanesulfonyl)-methanesulfonamide | CHE...) Show SMILES NS(=O)(=O)CS(=O)(=O)CCc1ccccc1 Show InChI InChI=1S/C9H13NO4S2/c10-16(13,14)8-15(11,12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,10,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044320 ((3-Phenyl-propane-1-sulfonyl)-methanesulfonamide |...) Show SMILES NS(=O)(=O)CS(=O)(=O)CCCc1ccccc1 Show InChI InChI=1S/C10H15NO4S2/c11-17(14,15)9-16(12,13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,11,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044310 (CHEMBL68840 | Dichloro-(octane-1-sulfonyl)-methane...) Show SMILES CCCCCCCCS(=O)(=O)C(Cl)(Cl)S(N)(=O)=O Show InChI InChI=1S/C9H19Cl2NO4S2/c1-2-3-4-5-6-7-8-17(13,14)9(10,11)18(12,15)16/h2-8H2,1H3,(H2,12,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044322 ((4-Hydroxy-benzenesulfonyl)-methanesulfonamide | C...) Show SMILES NS(=O)(=O)CS(=O)(=O)c1ccc(O)cc1 Show InChI InChI=1S/C7H9NO5S2/c8-15(12,13)5-14(10,11)7-3-1-6(9)2-4-7/h1-4,9H,5H2,(H2,8,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044316 (CHEMBL66465 | Octylsulfanyl-methanesulfonamide) Show SMILES CCCCCCCCSCS(N)(=O)=O Show InChI InChI=1S/C9H21NO2S2/c1-2-3-4-5-6-7-8-13-9-14(10,11)12/h2-9H2,1H3,(H2,10,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044319 (6-Methoxy-1,1-dioxo-2,3-dihydro-1H-1lambda*6*-benz...) Show SMILES COc1ccc2CC(S(N)(=O)=O)S(=O)(=O)c2c1 Show InChI InChI=1S/C9H11NO5S2/c1-15-7-3-2-6-4-9(17(10,13)14)16(11,12)8(6)5-7/h2-3,5,9H,4H2,1H3,(H2,10,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044314 ((3-Phenyl-propylsulfanyl)-methanesulfonamide | CHE...) Show SMILES NS(=O)(=O)CSCCCc1ccccc1 Show InChI InChI=1S/C10H15NO2S2/c11-15(12,13)9-14-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,11,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044323 (CHEMBL66129 | [2-(2-Methoxy-ethoxy)-ethoxymethanes...) Show SMILES COCCOCCOCS(=O)(=O)CS(N)(=O)=O Show InChI InChI=1S/C7H17NO7S2/c1-13-2-3-14-4-5-15-6-16(9,10)7-17(8,11)12/h2-7H2,1H3,(H2,8,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 1/2/5B, mitochondrial (Homo sapiens (Human))	BDBM12414 (CHEMBL27601 | benzenesulfonamide | hCA inhibitor, ...) Show SMILES NS(=O)(=O)c1ccccc1 Show InChI InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of crude dog red blood cell carbonic anhydrase				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044308 (CHEMBL66513 | Phenethylsulfanyl-methanesulfonamide) Show SMILES NS(=O)(=O)CSCCc1ccccc1 Show InChI InChI=1S/C9H13NO2S2/c10-14(11,12)8-13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,10,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044321 (1-(Octane-1-sulfonyl)-ethanesulfonic acid amide | ...) Show SMILES CCCCCCCCS(=O)(=O)C(C)S(N)(=O)=O Show InChI InChI=1S/C10H23NO4S2/c1-3-4-5-6-7-8-9-16(12,13)10(2)17(11,14)15/h10H,3-9H2,1-2H3,(H2,11,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044324 ((4-Hydroxy-phenylsulfanyl)-methanesulfonamide | CH...) Show SMILES NS(=O)(=O)CSc1ccc(O)cc1 Show InChI InChI=1S/C7H9NO3S2/c8-13(10,11)5-12-7-3-1-6(9)2-4-7/h1-4,9H,5H2,(H2,8,10,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of purified human erythrocyte carbonic anhydrase II				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 1/2/5B, mitochondrial (Homo sapiens (Human))	BDBM50044318 (CHEMBL305268 | METHANESULFONAMIDE | aminosulfane d...) Show SMILES CS(N)(=O)=O Show InChI InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of crude dog red blood cell carbonic anhydrase				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair
Carbonic anhydrase 1/2/5B, mitochondrial (Homo sapiens (Human))	BDBM50044315 (CHEMBL69291 | Ethanesulfonic acid amide) Show SMILES CCS(N)(=O)=O Show InChI InChI=1S/C2H7NO2S/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	PubMed	n/a	n/a	1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of crude dog red blood cell carbonic anhydrase				J Med Chem 36: 2134-41 (1993) BindingDB Entry DOI: 10.7270/Q2GX49N1
					More data for this Ligand-Target Pair