Binder profile

ZINC4409966

Virtual-screening candidate from ZINC.

Bound to: PA2745 — hydrolase

Via homolog UniProt A0A067XG66 C16H35NO
Tanimoto 0.60
Mol. weight 257.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4409966
UniProt (similar protein)
A0A067XG66
Tanimoto
0.600
Target protein
PA2745

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.46 Da
LogP (Crippen) 4.22
H-bond donors 1
H-bond acceptors 2
TPSA 23.47 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 1.00
Formula C16H35NO

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 257.5
  • LogP ≤ 5 4.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 23.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCN(CCCC)CCCCCCCCO
InChI 
InChI=1S/C16H35NO/c1-3-5-13-17(14-6-4-2)15-11-9-7-8-10-12-16-18/h18H,3-16H2,1-2H3
InChIKey 
DAEWVRQLHVCGRW-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
HE2
Homolog
A0A067XG66

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2745.

PDB 6

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

Ligand PDB entry

ChEMBL 4

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)