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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)
LigandTarget/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
pHTemp
°C
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170812
PNG
((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
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

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UniProtKB/SwissProt

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CHEMBL
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
2.00E+5n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50170812
PNG
((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
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/an/an/a 3.70E+5n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Helicobacter pylori DHQase 2


J Med Chem 49: 1282-90 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-dehydroquinate dehydratase


(Streptomyces coelicolor)
BDBM50170812
PNG
((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
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/an/an/a 3.00E+4n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Streptomyces coelicolor DHQase 2


J Med Chem 49: 1282-90 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-dehydroquinate dehydratase


(Mycobacterium tuberculosis)
BDBM50170812
PNG
((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
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
PDB
Article
PubMed
n/an/an/a 2.00E+5n/an/an/an/an/a



University of Glasgow

Curated by ChEMBL


Assay Description
Binding affinity for Mycobacterium tuberculosis DHQase 2


J Med Chem 49: 1282-90 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)