Ligand profile

CHEMBL4580389

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03018 — Imidazolonepropionase

Via homolog UniProt Q81WF0 Formula C₉H₁₄N₂
Mol. weight 150.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4580389
UniProt (similar protein)
Q81WF0
Target protein
KP13_03018

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 150.22 Da
LogP (Crippen) 1.54
H-bond donors 1
H-bond acceptors 2
TPSA 16.96 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 11
Fraction sp³ C 0.56
Formula C₉H₁₄N₂

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.

  • TPSA ≤ 90 Ų 17.0
  • −1 ≤ LogP ≤ 5 1.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 150.2
  • LogP ≤ 5 1.54
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 17.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC1NCCn2cccc21
InChI 
InChI=1S/C9H14N2/c1-2-8-9-4-3-6-11(9)7-5-10-8/h3-4,6,8,10H,2,5,7H2,1H3
InChIKey 
KXOHPRHOYYETRK-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF01979

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03018.

PDB 4

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 50

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

Compound Similarity (Tanimoto)