Ligand profile

ZINC2556930

Virtual-screening candidate from ZINC.

Bound to: KP13_31485 — Malonyl CoA-acyl carrier protein transacylase

Via homolog UniProt Q9KQH6 Formula C₁₁H₂₀O₄
Tanimoto 0.70
Mol. weight 216.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2556930
UniProt (similar protein)
Q9KQH6
Tanimoto
0.700
Target protein
KP13_31485

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.28 Da
LogP (Crippen) 2.06
H-bond donors 0
H-bond acceptors 4
TPSA 52.60 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.82
Formula C₁₁H₂₀O₄

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 52.6
  • −1 ≤ LogP ≤ 5 2.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.3
  • LogP ≤ 5 2.06
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 52.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)OCCCCCCCOC(C)=O
InChI 
InChI=1S/C11H20O4/c1-10(12)14-8-6-4-3-5-7-9-15-11(2)13/h3-9H2,1-2H3
InChIKey 
MABSJAOVZMJMDT-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
8JZ
Homolog
Q9KQH6

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_31485.

PDB 11

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)