Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50009775   

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 9 (Homo sapiens (Human))	BDBM50532058 (CHEMBL4064554) Show SMILES COc1cc(CN2CCc3cc(OS(N)(=O)=O)ccc3C2)cc(OC)c1OC Show InChI InChI=1S/C19H24N2O6S/c1-24-17-8-13(9-18(25-2)19(17)26-3)11-21-7-6-14-10-16(27-28(20,22)23)5-4-15(14)12-21/h4-5,8-10H,6-7,11-12H2,1-3H3,(H2,20,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50200936 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,...) Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r| Show InChI InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50532053 (CHEMBL3622044) Show SMILES COc1cc2CN(Cc3cc(OC)c(OC)c(OC)c3)CCc2cc1OS(N)(=O)=O Show InChI InChI=1S/C20H26N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h7-10H,5-6,11-12H2,1-4H3,(H2,21,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50200941 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),...) Show SMILES CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r| Show InChI InChI=1S/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50532057 (CHEMBL4550943) Show SMILES COc1ccc(Cl)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3CC2C)c1 Show InChI InChI=1S/C19H23ClN2O5S/c1-12-6-13-8-19(27-28(21,23)24)18(26-3)9-14(13)10-22(12)11-15-7-16(25-2)4-5-17(15)20/h4-5,7-9,12H,6,10-11H2,1-3H3,(H2,21,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50200936 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,...) Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r| Show InChI InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50532058 (CHEMBL4064554) Show SMILES COc1cc(CN2CCc3cc(OS(N)(=O)=O)ccc3C2)cc(OC)c1OC Show InChI InChI=1S/C19H24N2O6S/c1-24-17-8-13(9-18(25-2)19(17)26-3)11-21-7-6-14-10-16(27-28(20,22)23)5-4-15(14)12-21/h4-5,8-10H,6-7,11-12H2,1-3H3,(H2,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50532054 (CHEMBL4468079) Show SMILES CCC1Cc2cc(OS(N)(=O)=O)c(OC)cc2CN1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C22H30N2O7S/c1-6-17-9-15-10-19(31-32(23,25)26)18(27-2)11-16(15)13-24(17)12-14-7-20(28-3)22(30-5)21(8-14)29-4/h7-8,10-11,17H,6,9,12-13H2,1-5H3,(H2,23,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50372895 (CHEMBL408967) Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](CC#N)CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O |r| Show InChI InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	750	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50532060 (CHEMBL4547186) Show SMILES COc1ccc(cc1OC)C(=O)N1CCc2cc(OS(N)(=O)=O)c(OC)cc2C1=O Show InChI InChI=1S/C19H20N2O8S/c1-26-14-5-4-12(9-15(14)27-2)18(22)21-7-6-11-8-17(29-30(20,24)25)16(28-3)10-13(11)19(21)23/h4-5,8-10H,6-7H2,1-3H3,(H2,20,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50532056 (CHEMBL4104342) Show SMILES COc1cccc(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3NC2=O)c1OC Show InChI InChI=1S/C18H21N3O7S/c1-25-14-6-4-5-11(17(14)27-3)9-21-10-12-7-15(26-2)16(28-29(19,23)24)8-13(12)20-18(21)22/h4-8H,9-10H2,1-3H3,(H,20,22)(H2,19,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50200940 ((13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-...) Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O)OS(N)(=O)=O |r| Show InChI InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)25-26(20,22)23)4-3-11-9-16(21)17(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50372895 (CHEMBL408967) Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](CC#N)CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O |r| Show InChI InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	1.47E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50200941 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),...) Show SMILES CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r| Show InChI InChI=1S/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.42E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50532060 (CHEMBL4547186) Show SMILES COc1ccc(cc1OC)C(=O)N1CCc2cc(OS(N)(=O)=O)c(OC)cc2C1=O Show InChI InChI=1S/C19H20N2O8S/c1-26-14-5-4-12(9-15(14)27-2)18(22)21-7-6-11-8-17(29-30(20,24)25)16(28-3)10-13(11)19(21)23/h4-5,8-10H,6-7H2,1-3H3,(H2,20,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.44E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50532056 (CHEMBL4104342) Show SMILES COc1cccc(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3NC2=O)c1OC Show InChI InChI=1S/C18H21N3O7S/c1-25-14-6-4-5-11(17(14)27-3)9-21-10-12-7-15(26-2)16(28-29(19,23)24)8-13(12)20-18(21)22/h4-8H,9-10H2,1-3H3,(H,20,22)(H2,19,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.73E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50532057 (CHEMBL4550943) Show SMILES COc1ccc(Cl)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3CC2C)c1 Show InChI InChI=1S/C19H23ClN2O5S/c1-12-6-13-8-19(27-28(21,23)24)18(26-3)9-14(13)10-22(12)11-15-7-16(25-2)4-5-17(15)20/h4-5,7-9,12H,6,10-11H2,1-3H3,(H2,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.31E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50532053 (CHEMBL3622044) Show SMILES COc1cc2CN(Cc3cc(OC)c(OC)c(OC)c3)CCc2cc1OS(N)(=O)=O Show InChI InChI=1S/C20H26N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h7-10H,5-6,11-12H2,1-4H3,(H2,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.64E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50200940 ((13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-...) Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O)OS(N)(=O)=O |r| Show InChI InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)25-26(20,22)23)4-3-11-9-16(21)17(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50532055 (CHEMBL4567341) Show SMILES COc1cc2CN(Cc3cc(OC)c(OC)c(OC)c3)CCc2cc1O Show InChI InChI=1S/C20H25NO5/c1-23-17-10-15-12-21(6-5-14(15)9-16(17)22)11-13-7-18(24-2)20(26-4)19(8-13)25-3/h7-10,22H,5-6,11-12H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.85E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50532055 (CHEMBL4567341) Show SMILES COc1cc2CN(Cc3cc(OC)c(OC)c(OC)c3)CCc2cc1O Show InChI InChI=1S/C20H25NO5/c1-23-17-10-15-12-21(6-5-14(15)9-16(17)22)11-13-7-18(24-2)20(26-4)19(8-13)25-3/h7-10,22H,5-6,11-12H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.19E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50532054 (CHEMBL4468079) Show SMILES CCC1Cc2cc(OS(N)(=O)=O)c(OC)cc2CN1Cc1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C22H30N2O7S/c1-6-17-9-15-10-19(31-32(23,25)26)18(27-2)11-16(15)13-24(17)12-14-7-20(28-3)22(30-5)21(8-14)29-4/h7-8,10-11,17H,6,9,12-13H2,1-5H3,(H2,23,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.96E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50532059 (CHEMBL4086075) Show SMILES COc1cc(CN2CCc3cc(O)ccc3C2)cc(OC)c1OC Show InChI InChI=1S/C19H23NO4/c1-22-17-8-13(9-18(23-2)19(17)24-3)11-20-7-6-14-10-16(21)5-4-15(14)12-20/h4-5,8-10,21H,6-7,11-12H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.06E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50532059 (CHEMBL4086075) Show SMILES COc1cc(CN2CCc3cc(O)ccc3C2)cc(OC)c1OC Show InChI InChI=1S/C19H23NO4/c1-22-17-8-13(9-18(23-2)19(17)24-3)11-20-7-6-14-10-16(21)5-4-15(14)12-20/h4-5,8-10,21H,6-7,11-12H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.79E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50532053 (CHEMBL3622044) Show SMILES COc1cc2CN(Cc3cc(OC)c(OC)c(OC)c3)CCc2cc1OS(N)(=O)=O Show InChI InChI=1S/C20H26N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h7-10H,5-6,11-12H2,1-4H3,(H2,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.62E+3	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by isothermal calorimetry assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50532058 (CHEMBL4064554) Show SMILES COc1cc(CN2CCc3cc(OS(N)(=O)=O)ccc3C2)cc(OC)c1OC Show InChI InChI=1S/C19H24N2O6S/c1-24-17-8-13(9-18(25-2)19(17)26-3)11-21-7-6-14-10-16(27-28(20,22)23)5-4-15(14)12-21/h4-5,8-10H,6-7,11-12H2,1-3H3,(H2,20,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by isothermal calorimetry assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50532053 (CHEMBL3622044) Show SMILES COc1cc2CN(Cc3cc(OC)c(OC)c(OC)c3)CCc2cc1OS(N)(=O)=O Show InChI InChI=1S/C20H26N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h7-10H,5-6,11-12H2,1-4H3,(H2,21,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by isothermal calorimetry assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50200936 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,...) Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r| Show InChI InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	3.75E+3	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by isothermal calorimetry assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50200936 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,...) Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r| Show InChI InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	605	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by isothermal calorimetry assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50532058 (CHEMBL4064554) Show SMILES COc1cc(CN2CCc3cc(OS(N)(=O)=O)ccc3C2)cc(OC)c1OC Show InChI InChI=1S/C19H24N2O6S/c1-24-17-8-13(9-18(25-2)19(17)26-3)11-21-7-6-14-10-16(27-28(20,22)23)5-4-15(14)12-21/h4-5,8-10H,6-7,11-12H2,1-3H3,(H2,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by isothermal calorimetry assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990 BindingDB Entry DOI: 10.7270/Q2765JSP
					More data for this Ligand-Target Pair