BDBM50329765 4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]ethyl}benzenesulfonamide::CHEMBL1271467

SMILES: CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1

InChI Key: InChIKey=MUAUPRCYHAFHOG-UHFFFAOYSA-N

Data: 8 Kd

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50329765   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329765 (4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...) Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329765 (4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...) Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329765 (4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...) Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 13 (CA XIII) (Homo sapiens (Human))	BDBM50329765 (4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...) Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	189	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50329765 (4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...) Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)	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	1.00E+3	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50329765 (4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...) Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)	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	770	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII) (Homo sapiens (Human))	BDBM50329765 (4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...) Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329765 (4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...) Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (docked)