Ligand profile

OAX

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1376 — 3-oxoacyl-[acyl-carrier-] synthase III family protein

Via homolog PDB 6kvs UniProt A7X0K2 Formula C₁₃H₁₅ClN₂O₂
Mol. weight 266.73 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OAX
PDB
6kvs
UniProt (similar protein)
A7X0K2
Target protein
VK055_1376

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 266.73 Da
LogP (Crippen) 1.90
H-bond donors 1
H-bond acceptors 2
TPSA 49.41 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.38
Formula C₁₃H₁₅ClN₂O₂

Drug-likeness

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

Permeability proxy High

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 49.4
  • −1 ≤ LogP ≤ 5 1.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 266.7
  • LogP ≤ 5 1.90
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 49.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1C(=O)NCN(CC2CC2)C=O)Cl
InChI 
InChI=1S/C13H15ClN2O2/c14-12-5-3-11(4-6-12)13(18)15-8-16(9-17)7-10-1-2-10/h3-6,9-10H,1-2,7-8H2,(H,15,18)
InChIKey 
ZKBKHQJPIDEDKI-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
PDB
Binding sites
PF08541' 'PF08545

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_1376.

PDB 14

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

Ligand PDB entry

ChEMBL 22

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)