BindingDB PrimarySearch

BDBM50200940 (13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE::2-methoxyestradiol 17-O-sulfamate::2-methoxyestradiol-17-O-sulfamate::CHEMBL374721

SMILES: COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O)OS(N)(=O)=O

InChI Key: InChIKey=AOEHUXLJSHGXHN-SSTWWWIQSA-N

Data: 2 KI 2 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50200940
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Carbonic anhydrases; II & IX (Homo sapiens (Human))	BDBM50200940 ((13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990
University of Florida Curated by ChEMBL					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50200940 ((13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay				J Med Chem 62: 2202-2212 (2019) Article DOI: 10.1021/acs.jmedchem.8b01990
University of Florida Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50200940 ((13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	526	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human CA2				J Med Chem 49: 7683-96 (2006) Article DOI: 10.1021/jm060705x BindingDB Entry DOI: 10.7270/Q2Z89C2X
University of Bath Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50200940 ((13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	526	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2				J Med Chem 51: 1295-308 (2008) Article DOI: 10.1021/jm701319c BindingDB Entry DOI: 10.7270/Q2M0468S
University of Bath Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)