BDBM50226807 CHEMBL4101650

SMILES: NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3cc4CCCc4cc3[n+]2[O-])cc1

InChI Key: InChIKey=WHEKFQIZJBDQNG-UHFFFAOYSA-N

Data: 4 KI

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 = 50226807   

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 2 (Homo sapiens (Human))	BDBM50226807 (CHEMBL4101650) Show SMILES NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3cc4CCCc4cc3[n+]2[O-])cc1 Show InChI InChI=1S/C18H19N5O4S/c19-28(26,27)15-6-4-12(5-7-15)8-9-20-18-21-23(25)17-11-14-3-1-2-13(14)10-16(17)22(18)24/h4-7,10-11H,1-3,8-9H2,(H,20,21)(H2,19,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Maastricht University Medical Centre Curated by ChEMBL					Assay Description Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 127: 691-702 (2017) BindingDB Entry DOI: 10.7270/Q2MK6G3G
					More data for this Ligand-Target Pair
Carbonic anhydrases; II & IX (Homo sapiens (Human))	BDBM50226807 (CHEMBL4101650) Show SMILES NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3cc4CCCc4cc3[n+]2[O-])cc1 Show InChI InChI=1S/C18H19N5O4S/c19-28(26,27)15-6-4-12(5-7-15)8-9-20-18-21-23(25)17-11-14-3-1-2-13(14)10-16(17)22(18)24/h4-7,10-11H,1-3,8-9H2,(H,20,21)(H2,19,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	307	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Maastricht University Medical Centre Curated by ChEMBL					Assay Description Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 127: 691-702 (2017) BindingDB Entry DOI: 10.7270/Q2MK6G3G
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50226807 (CHEMBL4101650) Show SMILES NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3cc4CCCc4cc3[n+]2[O-])cc1 Show InChI InChI=1S/C18H19N5O4S/c19-28(26,27)15-6-4-12(5-7-15)8-9-20-18-21-23(25)17-11-14-3-1-2-13(14)10-16(17)22(18)24/h4-7,10-11H,1-3,8-9H2,(H,20,21)(H2,19,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	428	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Maastricht University Medical Centre Curated by ChEMBL					Assay Description Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 127: 691-702 (2017) BindingDB Entry DOI: 10.7270/Q2MK6G3G
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50226807 (CHEMBL4101650) Show SMILES NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3cc4CCCc4cc3[n+]2[O-])cc1 Show InChI InChI=1S/C18H19N5O4S/c19-28(26,27)15-6-4-12(5-7-15)8-9-20-18-21-23(25)17-11-14-3-1-2-13(14)10-16(17)22(18)24/h4-7,10-11H,1-3,8-9H2,(H,20,21)(H2,19,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	624	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Maastricht University Medical Centre Curated by ChEMBL					Assay Description Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 127: 691-702 (2017) BindingDB Entry DOI: 10.7270/Q2MK6G3G
					More data for this Ligand-Target Pair