Binder profile

ZINC6564525

Virtual-screening candidate from ZINC.

Bound to: PA3994 — epoxide hydrolase

Via homolog UniProt P34913 C15H22N4S
Tanimoto 1.00
Mol. weight 290.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6564525
UniProt (similar protein)
P34913
Tanimoto
1.000
Target protein
PA3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.44 Da
LogP (Crippen) 3.45
H-bond donors 2
H-bond acceptors 4
TPSA 67.59 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.60
Formula C15H22N4S

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 290.4
  • LogP ≤ 5 3.45
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 67.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCc1nc2[nH]nc(N)c2c2c1CSC(C)(C)C2
InChI 
InChI=1S/C15H22N4S/c1-4-5-6-11-10-8-20-15(2,3)7-9(10)12-13(16)18-19-14(12)17-11/h4-8H2,1-3H3,(H3,16,17,18,19)
InChIKey 
MPWCUTPIYOWTII-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
WMR
Homolog
P34913

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3994.

PDB 101

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

Ligand PDB entry

ChEMBL 100

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)