BDBM50303030 6-Nitrooxy-hexanoic acid ethyl-((4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-4-yl)-amide::CHEMBL568854

SMILES: CCN([C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O)C(=O)CCCCCO[N+]([O-])=O

InChI Key: InChIKey=NURFQAXKIXSLRE-AAEUAGOBSA-N

Data: 3 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 3 hits for monomerid = 50303030   

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))	BDBM50303030 (6-Nitrooxy-hexanoic acid ethyl-((4S,6S)-6-methyl-7...) Show SMILES CCN([C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O)C(=O)CCCCCO[N+]([O-])=O |r| Show InChI InChI=1S/C16H25N3O8S3/c1-3-18(14(20)7-5-4-6-8-27-19(21)22)13-9-11(2)29(23,24)16-12(13)10-15(28-16)30(17,25)26/h10-11,13H,3-9H2,1-2H3,(H2,17,25,26)/t11-,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NicOx Research Institute Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 by CO2 hydrase stopped flow assay				Bioorg Med Chem Lett 19: 6565-70 (2009) Article DOI: 10.1016/j.bmcl.2009.10.036 BindingDB Entry DOI: 10.7270/Q2X92C80
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50303030 (6-Nitrooxy-hexanoic acid ethyl-((4S,6S)-6-methyl-7...) Show SMILES CCN([C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O)C(=O)CCCCCO[N+]([O-])=O |r| Show InChI InChI=1S/C16H25N3O8S3/c1-3-18(14(20)7-5-4-6-8-27-19(21)22)13-9-11(2)29(23,24)16-12(13)10-15(28-16)30(17,25)26/h10-11,13H,3-9H2,1-2H3,(H2,17,25,26)/t11-,13-/m0/s1	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	2.95E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NicOx Research Institute Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 1 by CO2 hydrase stopped flow assay				Bioorg Med Chem Lett 19: 6565-70 (2009) Article DOI: 10.1016/j.bmcl.2009.10.036 BindingDB Entry DOI: 10.7270/Q2X92C80
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM50303030 (6-Nitrooxy-hexanoic acid ethyl-((4S,6S)-6-methyl-7...) Show SMILES CCN([C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O)C(=O)CCCCCO[N+]([O-])=O |r| Show InChI InChI=1S/C16H25N3O8S3/c1-3-18(14(20)7-5-4-6-8-27-19(21)22)13-9-11(2)29(23,24)16-12(13)10-15(28-16)30(17,25)26/h10-11,13H,3-9H2,1-2H3,(H2,17,25,26)/t11-,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.36E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NicOx Research Institute Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 4 by CO2 hydrase stopped flow assay				Bioorg Med Chem Lett 19: 6565-70 (2009) Article DOI: 10.1016/j.bmcl.2009.10.036 BindingDB Entry DOI: 10.7270/Q2X92C80
					More data for this Ligand-Target Pair				3D Structure (docked)