Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50045728   

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))	BDBM50078672 (CHEMBL3415379) Show SMILES CCN[C@H]1C[C@H](CCCO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H19N3O7S3/c1-2-14-10-6-8(4-3-5-22-15(16)17)24(18,19)12-9(10)7-11(23-12)25(13,20)21/h7-8,10,14H,2-6H2,1H3,(H2,13,20,21)/t8-,10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50078643 (CHEMBL3415383) Show SMILES CCN[C@H]1CN(CCCO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C11H18N4O7S3/c1-2-13-9-7-14(4-3-5-22-15(16)17)25(20,21)11-8(9)6-10(23-11)24(12,18)19/h6,9,13H,2-5,7H2,1H3,(H2,12,18,19)/t9-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10884 ((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...) Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/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 PDB Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50078671 (CHEMBL3415380) Show SMILES CCN[C@H]1C[C@H](CCO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C11H17N3O7S3/c1-2-13-9-5-7(3-4-21-14(15)16)23(17,18)11-8(9)6-10(22-11)24(12,19)20/h6-7,9,13H,2-5H2,1H3,(H2,12,19,20)/t7-,9-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50078644 (CHEMBL3415382) Show SMILES CCN[C@H]1C[C@H](CCCO)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H20N2O5S3/c1-2-14-10-6-8(4-3-5-15)21(16,17)12-9(10)7-11(20-12)22(13,18)19/h7-8,10,14-15H,2-6H2,1H3,(H2,13,18,19)/t8-,10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50078670 (CHEMBL3415381) Show SMILES CCN[C@H]1C[C@H](CO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C10H15N3O7S3/c1-2-12-8-3-6(5-20-13(14)15)22(16,17)10-7(8)4-9(21-10)23(11,18)19/h4,6,8,12H,2-3,5H2,1H3,(H2,11,18,19)/t6-,8+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	156	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50078642 (CHEMBL3415384) Show SMILES CCN[C@H]1CN(CCCO)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C11H19N3O5S3/c1-2-13-9-7-14(4-3-5-15)22(18,19)11-8(9)6-10(20-11)21(12,16)17/h6,9,13,15H,2-5,7H2,1H3,(H2,12,16,17)/t9-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	165	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50078671 (CHEMBL3415380) Show SMILES CCN[C@H]1C[C@H](CCO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C11H17N3O7S3/c1-2-13-9-5-7(3-4-21-14(15)16)23(17,18)11-8(9)6-10(22-11)24(12,19)20/h6-7,9,13H,2-5H2,1H3,(H2,12,19,20)/t7-,9-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.0340	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization ti...				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50078672 (CHEMBL3415379) Show SMILES CCN[C@H]1C[C@H](CCCO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H19N3O7S3/c1-2-14-10-6-8(4-3-5-22-15(16)17)24(18,19)12-9(10)7-11(23-12)25(13,20)21/h7-8,10,14H,2-6H2,1H3,(H2,13,20,21)/t8-,10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.0830	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization ti...				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50078670 (CHEMBL3415381) Show SMILES CCN[C@H]1C[C@H](CO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C10H15N3O7S3/c1-2-12-8-3-6(5-20-13(14)15)22(16,17)10-7(8)4-9(21-10)23(11,18)19/h4,6,8,12H,2-3,5H2,1H3,(H2,11,18,19)/t6-,8+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization ti...				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50078644 (CHEMBL3415382) Show SMILES CCN[C@H]1C[C@H](CCCO)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H20N2O5S3/c1-2-14-10-6-8(4-3-5-15)21(16,17)12-9(10)7-11(20-12)22(13,18)19/h7-8,10,14-15H,2-6H2,1H3,(H2,13,18,19)/t8-,10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization ti...				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (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	n/a	0.0890	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization ti...				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50078642 (CHEMBL3415384) Show SMILES CCN[C@H]1CN(CCCO)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C11H19N3O5S3/c1-2-13-9-7-14(4-3-5-15)22(18,19)11-8(9)6-10(20-11)21(12,16)17/h6,9,13,15H,2-5,7H2,1H3,(H2,12,16,17)/t9-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.136	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization ti...				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10884 ((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...) Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/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 PDB Article PubMed	n/a	n/a	n/a	0.0430	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization ti...				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50078643 (CHEMBL3415383) Show SMILES CCN[C@H]1CN(CCCO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C11H18N4O7S3/c1-2-13-9-7-14(4-3-5-22-15(16)17)25(20,21)11-8(9)6-10(23-11)24(12,18)19/h6,9,13H,2-5,7H2,1H3,(H2,12,18,19)/t9-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization ti...				J Med Chem 58: 2821-33 (2015) Article DOI: 10.1021/acs.jmedchem.5b00043 BindingDB Entry DOI: 10.7270/Q2QF8VM2
					More data for this Ligand-Target Pair