Ligand profile

ZINC133437

Virtual-screening candidate from ZINC.

Bound to: KP13_03868 — 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase

Via homolog UniProt O33877 Formula C₁₂H₉ClO₄
Tanimoto 0.75
Mol. weight 252.65 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC133437
UniProt (similar protein)
O33877
Tanimoto
0.750
Target protein
KP13_03868

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 252.65 Da
LogP (Crippen) 3.21
H-bond donors 1
H-bond acceptors 3
TPSA 59.67 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.08
Formula C₁₂H₉ClO₄

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 59.7
  • −1 ≤ LogP ≤ 5 3.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 252.7
  • LogP ≤ 5 3.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 59.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(COc2ccc(Cl)cc2)o1
InChI 
InChI=1S/C12H9ClO4/c13-8-1-3-9(4-2-8)16-7-10-5-6-11(17-10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey 
MPRKNOQRXNTZGV-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
TZQ
Homolog
O33877

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03868.

PDB 13

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)