Binder profile

ZINC1677646

Virtual-screening candidate from ZINC.

Bound to: PA3366 — acylamide amidohydrolase

Via homolog UniProt P60327 C12H15NO3
Tanimoto 0.67
Mol. weight 221.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1677646
UniProt (similar protein)
P60327
Tanimoto
0.667
Target protein
PA3366

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.26 Da
LogP (Crippen) 1.21
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.33
Formula C12H15NO3

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 221.3
  • LogP ≤ 5 1.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI 
InChI=1S/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey 
VLDRFXZMCZDDPJ-JTQLQIEISA-N

Provenance

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

Method
LigQ nearest_k
Query
ING
Homolog
P60327

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3366.

PDB 6

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 49

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

Compound Similarity (Tanimoto)