Binder profile

CHEMBL177577

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4163 — amidase

Via homolog UniProt Q6GMR7 C21H22N2O2
pchembl 7.87 ~13.5 nM
Mol. weight 334.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL177577
UniProt (similar protein)
Q6GMR7
pchembl
7.870 (~13.5 nM)
Target protein
PA4163

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.42 Da
LogP (Crippen) 5.11
H-bond donors 0
H-bond acceptors 4
TPSA 55.99 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.29
Formula C21H22N2O2

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 1 violation
  • MW ≤ 500 Da 334.4
  • LogP ≤ 5 5.11
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 56.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChI 
InChI=1S/C21H22N2O2/c24-19(14-7-2-1-4-10-17-11-5-3-6-12-17)21-23-16-20(25-21)18-13-8-9-15-22-18/h3,5-6,8-9,11-13,15-16H,1-2,4,7,10,14H2
InChIKey 
ILOIOIGZFHGSMS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF01425

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 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)