Binder profile

ZINC4727003

Virtual-screening candidate from ZINC.

Bound to: PA1315 — transcriptional regulator

Via homolog UniProt Q5SM42 C18H32O4
Tanimoto 0.81
Mol. weight 312.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4727003
UniProt (similar protein)
Q5SM42
Tanimoto
0.810
Target protein
PA1315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.45 Da
LogP (Crippen) 4.69
H-bond donors 1
H-bond acceptors 3
TPSA 71.44 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.83
Formula C18H32O4

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 312.4
  • LogP ≤ 5 4.69
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 71.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O
InChI 
InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h2-15H2,1H3,(H,21,22)
InChIKey 
XZWUJWRGRUQXOC-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
DAO
Homolog
Q5SM42

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1315.

PDB 2

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)