Binder profile

2RU

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA3994 — epoxide hydrolase

Via homolog PDB 4ocz UniProt P34913 C17H22F3N3O2
Mol. weight 357.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2RU
PDB
4ocz
UniProt (similar protein)
P34913
Target protein
PA3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.38 Da
LogP (Crippen) 3.47
H-bond donors 2
H-bond acceptors 2
TPSA 61.44 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 25
Fraction sp³ C 0.53
Formula C17H22F3N3O2

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 357.4
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 61.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F
InChI 
InChI=1S/C17H22F3N3O2/c1-11(2)15(24)23-9-7-14(8-10-23)22-16(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11,14H,7-10H2,1-2H3,(H2,21,22,25)
InChIKey 
KKMHGEIPUCNGMV-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
PDB
Binding sites
PF00561

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 100

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 50

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

Compound Similarity (Tanimoto)