Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50046539   

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))	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	Article PubMed	3.5	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 recombinant carbonic anhydrase-12 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50030564 (CHEMBL3354132) Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C16H19N3O5S2/c1-12-2-6-15(7-3-12)26(23,24)19-16(20)18-11-10-13-4-8-14(9-5-13)25(17,21)22/h2-9H,10-11H2,1H3,(H2,17,21,22)(H2,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.80	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 recombinant carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50030618 (CHEMBL3354135) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1 Show InChI InChI=1S/C15H16FN3O5S2/c16-12-3-7-14(8-4-12)26(23,24)19-15(20)18-10-9-11-1-5-13(6-2-11)25(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.80	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 recombinant carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					More data for this Ligand-Target Pair
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50030564 (CHEMBL3354132) Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C16H19N3O5S2/c1-12-2-6-15(7-3-12)26(23,24)19-16(20)18-11-10-13-4-8-14(9-5-13)25(17,21)22/h2-9H,10-11H2,1H3,(H2,17,21,22)(H2,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	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 recombinant carbonic anhydrase-12 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					More data for this Ligand-Target Pair
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50030618 (CHEMBL3354135) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1 Show InChI InChI=1S/C15H16FN3O5S2/c16-12-3-7-14(8-4-12)26(23,24)19-15(20)18-10-9-11-1-5-13(6-2-11)25(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	6.80	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 recombinant carbonic anhydrase-12 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					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	9	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 recombinant carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50030564 (CHEMBL3354132) Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C16H19N3O5S2/c1-12-2-6-15(7-3-12)26(23,24)19-16(20)18-11-10-13-4-8-14(9-5-13)25(17,21)22/h2-9H,10-11H2,1H3,(H2,17,21,22)(H2,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.20	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 recombinant carbonic anhydrase-9 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	52	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 recombinant carbonic anhydrase-9 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50030564 (CHEMBL3354132) Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C16H19N3O5S2/c1-12-2-6-15(7-3-12)26(23,24)19-16(20)18-11-10-13-4-8-14(9-5-13)25(17,21)22/h2-9H,10-11H2,1H3,(H2,17,21,22)(H2,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	67	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 recombinant carbonic anhydrase-1 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50030618 (CHEMBL3354135) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1 Show InChI InChI=1S/C15H16FN3O5S2/c16-12-3-7-14(8-4-12)26(23,24)19-15(20)18-10-9-11-1-5-13(6-2-11)25(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	68	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 recombinant carbonic anhydrase-9 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50030618 (CHEMBL3354135) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1 Show InChI InChI=1S/C15H16FN3O5S2/c16-12-3-7-14(8-4-12)26(23,24)19-15(20)18-10-9-11-1-5-13(6-2-11)25(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	83	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 recombinant carbonic anhydrase-1 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (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 NCI pathway 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	>5.00E+4	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 recombinant carbonic anhydrase-1 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 6223-7 (2015) Article DOI: 10.1016/j.bmc.2015.07.047 BindingDB Entry DOI: 10.7270/Q2D220FM
					More data for this Ligand-Target Pair