Binder profile

ZINC12986345

Virtual-screening candidate from ZINC.

Bound to: PA4163 — amidase

Via homolog UniProt Q6GMR7 C16H22N2O2
Tanimoto 0.59
Mol. weight 274.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12986345
UniProt (similar protein)
Q6GMR7
Tanimoto
0.587
Target protein
PA4163

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.36 Da
LogP (Crippen) 2.63
H-bond donors 2
H-bond acceptors 2
TPSA 72.19 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 20
Fraction sp³ C 0.50
Formula C16H22N2O2

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 274.4
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1cccc(C(=O)NC2CCCCCCC2)c1
InChI 
InChI=1S/C16H22N2O2/c17-15(19)12-7-6-8-13(11-12)16(20)18-14-9-4-2-1-3-5-10-14/h6-8,11,14H,1-5,9-10H2,(H2,17,19)(H,18,20)
InChIKey 
KDOHEEJLPQAOFY-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
CHEMBL184238
Homolog
Q6GMR7

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA4163.

PDB 3

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

Ligand PDB entry

ChEMBL 2

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)