Ligand profile

ZINC4498234

Virtual-screening candidate from ZINC.

Bound to: KP13_03018 — Imidazolonepropionase

Via homolog UniProt Q81WF0 Formula C₁₅H₂₃N₃O₃S
Tanimoto 0.61
Mol. weight 325.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4498234
UniProt (similar protein)
Q81WF0
Tanimoto
0.614
Target protein
KP13_03018

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 325.43 Da
LogP (Crippen) 0.86
H-bond donors 0
H-bond acceptors 4
TPSA 60.93 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.53
Formula C₁₅H₂₃N₃O₃S

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 60.9
  • −1 ≤ LogP ≤ 5 0.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 325.4
  • LogP ≤ 5 0.86
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 60.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN1CCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CC1
InChI 
InChI=1S/C15H23N3O3S/c1-4-17-9-11-18(12-10-17)15(19)13-5-7-14(8-6-13)16(2)22(3,20)21/h5-8H,4,9-12H2,1-3H3
InChIKey 
AUPUKKSGPCMCKT-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4532317
Homolog
Q81WF0

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 3

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)