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BDBM50181153 3-(N-hydroxyacetamido)propylphosphonic acid::3-(N-hydroxyformamido)propylphosphonic acid::CHEMBL205338::FR-900098::ammonium 3-(N-hydroxyacetamido)propylphosphonate

SMILES: CC(=O)N(O)CCCP(O)(O)=O

InChI Key: InChIKey=PKMNDDZSIHLLLI-UHFFFAOYSA-N

Data: 1 KI  7 IC50

PDB links: 2 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 8 hits for monomerid = 50181153   
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
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
130n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preinc...


J Med Chem 54: 4721-34 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


J Med Chem 49: 2656-60 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium smegmatis (strain ATCC 700084 / mc(2...)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 320n/an/an/an/an/an/a



Universit£ de Strasbourg/CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DSM 43756 ATCC 19420 N-terminal his-tagged DXR expressed in XL1-blue Escherichia coli using NADPH and DXP as su...


Eur J Med Chem 51: 277-85 (2012)

More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 2.39E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Dxr


Bioorg Med Chem Lett 24: 649-53 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Philipps University

Curated by ChEMBL


Assay Description
Inhibitory concentration against DOXP reductoisomerase


J Med Chem 48: 3547-63 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DXR


ACS Med Chem Lett 2: 165-170 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Mycobacterium tuberculosis)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 160n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DXR assessed as reduction of 1-deoxy-D-xylulose 5-phosphate into 2-C-methyl-D-erythritol-4-phosphate measure...


Bioorg Med Chem Lett 21: 5403-7 (2011)

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