BDBM50170812 (1R,4R,5R)-1,4,5-Trihydroxy-cyclohex-2-enecarboxylic acid::2,3 -ANHYDRO-QUINIC ACID::2,3-anhydroquinic acid::CHEMBL190265

SMILES: O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O

InChI Key: InChIKey=VTEDVYGIJPLVFF-XAHCXIQSSA-N

Data: 1 KI  3 Kd

PDB links: 4 PDB IDs match this monomer.

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 = 50170812   

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
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50170812 ((1R,4R,5R)-1,4,5-Trihydroxy-cyclohex-2-enecarboxyl...) Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O |c:5| Show InChI InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	8.2	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2				J Med Chem 48: 4871-81 (2005) Article DOI: 10.1021/jm0501836 BindingDB Entry DOI: 10.7270/Q2RX9BMC
					More data for this Ligand-Target Pair				3D Structure (crystal)
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50170812 ((1R,4R,5R)-1,4,5-Trihydroxy-cyclohex-2-enecarboxyl...) Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O |c:5| Show InChI InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	3.70E+5	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Binding affinity for Helicobacter pylori DHQase 2				J Med Chem 49: 1282-90 (2006) Article DOI: 10.1021/jm0505361 BindingDB Entry DOI: 10.7270/Q27P8XZF
					More data for this Ligand-Target Pair				3D Structure (crystal)
3-dehydroquinate dehydratase (Streptomyces coelicolor)	BDBM50170812 ((1R,4R,5R)-1,4,5-Trihydroxy-cyclohex-2-enecarboxyl...) Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O |c:5| Show InChI InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Binding affinity for Streptomyces coelicolor DHQase 2				J Med Chem 49: 1282-90 (2006) Article DOI: 10.1021/jm0505361 BindingDB Entry DOI: 10.7270/Q27P8XZF
					More data for this Ligand-Target Pair				3D Structure (crystal)
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50170812 ((1R,4R,5R)-1,4,5-Trihydroxy-cyclohex-2-enecarboxyl...) Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O |c:5| Show InChI InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	n/a
University of Glasgow Curated by ChEMBL					Assay Description Binding affinity for Mycobacterium tuberculosis DHQase 2				J Med Chem 49: 1282-90 (2006) Article DOI: 10.1021/jm0505361 BindingDB Entry DOI: 10.7270/Q27P8XZF
					More data for this Ligand-Target Pair				3D Structure (crystal)