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BDBM50280172 1,3,4-Trihydroxy-5-phosphonomethyl-cyclohexanecarboxylic acid::CHEMBL281425

SMILES: OC1CC(O)(CC(CP(O)(O)=O)C1O)C(O)=O

InChI Key: InChIKey=BKLICLLAHMTUPK-UHFFFAOYSA-N

Data: 1 KI  2 Koff  1 Kon

PDB links: 9 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 3 hits for monomerid = 50280172   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50280172
PNG
(1,3,4-Trihydroxy-5-phosphonomethyl-cyclohexanecarb...)
Show SMILES OC1CC(O)(CC(CP(O)(O)=O)C1O)C(O)=O
Show InChI InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
5.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibitory activity against calf thymus ribonucleotide reductase


Bioorg Med Chem Lett 2: 1349-1352 (1992)


Article DOI: 10.1016/S0960-894X(00)80510-7
BindingDB Entry DOI: 10.7270/Q2MW2H21
More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50280172
PNG
(1,3,4-Trihydroxy-5-phosphonomethyl-cyclohexanecarb...)
Show SMILES OC1CC(O)(CC(CP(O)(O)=O)C1O)C(O)=O
Show InChI InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
n/an/an/an/an/a 0.000750 1.40E+5n/an/a



TBA

Curated by ChEMBL


Assay Description
Association rate constant of the compound was determined against 3-dehydroquinate synthase


Bioorg Med Chem Lett 2: 1349-1352 (1992)


Article DOI: 10.1016/S0960-894X(00)80510-7
BindingDB Entry DOI: 10.7270/Q2MW2H21
More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50280172
PNG
(1,3,4-Trihydroxy-5-phosphonomethyl-cyclohexanecarb...)
Show SMILES OC1CC(O)(CC(CP(O)(O)=O)C1O)C(O)=O
Show InChI InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
n/an/an/an/an/a 0.000750n/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibitory activity against Herpes Simplex Virus type 2 ribonucleotide reductase


Bioorg Med Chem Lett 2: 1349-1352 (1992)


Article DOI: 10.1016/S0960-894X(00)80510-7
BindingDB Entry DOI: 10.7270/Q2MW2H21
More data for this
Ligand-Target Pair