Binder profile

ZINC5701172

Virtual-screening candidate from ZINC.

Bound to: PA4089 — 3-ketoacyl-ACP reductase

Via homolog UniProt B1MJ88 C14H30O7
Tanimoto 1.00
Mol. weight 310.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5701172
UniProt (similar protein)
B1MJ88
Tanimoto
1.000
Target protein
PA4089

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.39 Da
LogP (Crippen) 0.36
H-bond donors 0
H-bond acceptors 7
TPSA 64.61 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 1.00
Formula C14H30O7

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.4
  • LogP ≤ 5 0.36
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 64.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOC
InChI 
InChI=1S/C14H30O7/c1-15-3-5-17-7-9-19-11-13-21-14-12-20-10-8-18-6-4-16-2/h3-14H2,1-2H3
InChIKey 
VMCIKMLQXFLKAX-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
PG5
Homolog
B1MJ88

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA4089.

PDB 3

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

Ligand PDB entry

ChEMBL 5

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)