Ligand profile

ZINC252504457

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P0A6R0 Formula C₁₆H₂₁NO₄
Tanimoto 0.72
Mol. weight 291.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC252504457
UniProt (similar protein)
P0A6R0
Tanimoto
0.721
Target protein
VK055_1376

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 291.35 Da
LogP (Crippen) 2.80
H-bond donors 2
H-bond acceptors 3
TPSA 75.63 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.50
Formula C₁₆H₂₁NO₄

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 75.6
  • −1 ≤ LogP ≤ 5 2.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 291.3
  • LogP ≤ 5 2.80
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCc1ccccc1
InChI 
InChI=1S/C16H21NO4/c18-15(19)14-8-6-12(7-9-14)10-17-16(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,20)(H,18,19)/t12-,14-
InChIKey 
BTKCKOMQQMNUJB-MQMHXKEQSA-N

Provenance

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

Method
LigQ sequence
Query
4LB
Homolog
P0A6R0

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 15

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 49

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

Compound Similarity (Tanimoto)