Ligand profile

ZINC32840891

Virtual-screening candidate from ZINC.

Bound to: KP13_03340 — Rod shape-determining protein rodA

Via homolog UniProt Q5SIX3 Formula C₁₉H₃₈O₄
Tanimoto 0.82
Mol. weight 330.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32840891
UniProt (similar protein)
Q5SIX3
Tanimoto
0.824
Target protein
KP13_03340

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.51 Da
LogP (Crippen) 4.36
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.95
Formula C₁₉H₃₈O₄

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 66.8
  • −1 ≤ LogP ≤ 5 4.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.5
  • LogP ≤ 5 4.36
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
InChI 
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1
InChIKey 
QHZLMUACJMDIAE-SFHVURJKSA-N

Provenance

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

Method
LigQ nearest_k
Query
OLC
Homolog
Q5SIX3

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_03340.

PDB 1

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)