Ligand profile

CHEMBL607413

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2379 — 1-deoxy-D-xylulose 5-phosphate reductoisomerase

Via homolog UniProt P45568 Formula C₇H₁₆NO₅P
pchembl 6.15 ~707.9 nM
Mol. weight 225.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL607413
UniProt (similar protein)
P45568
pchembl
6.150 (~707.9 nM)
Target protein
VK055_2379

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.18 Da
LogP (Crippen) 0.57
H-bond donors 3
H-bond acceptors 3
TPSA 98.07 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.86
Formula C₇H₁₆NO₅P

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 98.1
  • −1 ≤ LogP ≤ 5 0.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.2
  • LogP ≤ 5 0.57
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 98.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(CCN(O)C(C)=O)P(=O)(O)O
InChI 
InChI=1S/C7H16NO5P/c1-3-7(14(11,12)13)4-5-8(10)6(2)9/h7,10H,3-5H2,1-2H3,(H2,11,12,13)
InChIKey 
VRKRIEKURSYLLU-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF02670' 'PF08436

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2379.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 41

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)