BDBM50329768 4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide::CHEMBL1271572

SMILES: NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1

InChI Key: InChIKey=NCRCFODDLVKZOH-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50329768   

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))	BDBM50329768 (4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...) Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24)	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	630	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 13 (CA XIII) (Homo sapiens (Human))	BDBM50329768 (4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...) Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	500	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 7 (Homo sapiens (Human))	BDBM50329768 (4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...) Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24)	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	1.40E+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 2 (Homo sapiens (Human))	BDBM50329768 (4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...) Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24)	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	16	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)