BindingDB PrimarySearch

BDBM50200941 (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL DISULFAMATE::2-ethylestradiol 3,17-O,O-bis-sulfamate::2-ethylestradiol-3,17-O,O-bis-sulfamate::CHEMBL425287

SMILES: CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O

InChI Key: InChIKey=LDOGEZTUWBORPG-SSGANFLRSA-N

Data: 3 KI 2 IC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50200941
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 anhydrase 2 (Homo sapiens (Human))	BDBM50200941 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),...) 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	PDB PubMed	232	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of carbonic anhydrase 2 (unknown origin)				J Med Chem 58: 7634-58 (2015) BindingDB Entry DOI: 10.7270/Q2474CP9
University of Bath Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrases; II & IX (Homo sapiens (Human))	BDBM50200941 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),...) 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	250	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))	BDBM50200941 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),...) 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	PDB Article PubMed	2.42E+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 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)
Steryl-sulfatase (Homo sapiens (Human))	BDBM50200941 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of STS in placental microsomes by radiometric assay				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
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50200941 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),...) 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	PDB PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Compound was tested for inhibition of human carbonic anhydrase (hCA II)				Bioorg Med Chem Lett 13: 863-5 (2003) BindingDB Entry DOI: 10.7270/Q2319WFW
University of Bath Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)