Ligand profile

ZINC20245479

Virtual-screening candidate from ZINC.

Bound to: KP13_03018 — Imidazolonepropionase

Via homolog UniProt Q81WF0 Formula C₁₄H₂₁N₃O₃S
Tanimoto 0.72
Mol. weight 311.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20245479
UniProt (similar protein)
Q81WF0
Tanimoto
0.718
Target protein
KP13_03018

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 311.41 Da
LogP (Crippen) 1.17
H-bond donors 0
H-bond acceptors 3
TPSA 60.93 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.50
Formula C₁₄H₂₁N₃O₃S

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 1.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 311.4
  • LogP ≤ 5 1.17
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
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 
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)N2CCCC2)cc1
InChI 
InChI=1S/C14H21N3O3S/c1-15(2)21(19,20)16(3)13-8-6-12(7-9-13)14(18)17-10-4-5-11-17/h6-9H,4-5,10-11H2,1-3H3
InChIKey 
RPGGRJAMPWQBQI-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)