Ligand profile

ZINC16578820

Virtual-screening candidate from ZINC.

Bound to: KP13_03018 — Imidazolonepropionase

Via homolog UniProt Q81WF0 Formula C₂₂H₂₉N₃O₃S
Tanimoto 0.63
Mol. weight 415.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16578820
UniProt (similar protein)
Q81WF0
Tanimoto
0.633
Target protein
KP13_03018

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.56 Da
LogP (Crippen) 3.05
H-bond donors 0
H-bond acceptors 4
TPSA 60.93 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.41
Formula C₂₂H₂₉N₃O₃S

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 3.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 415.6
  • LogP ≤ 5 3.05
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 60.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChI 
InChI=1S/C22H29N3O3S/c1-5-29(27,28)23(4)20-11-9-19(10-12-20)22(26)25-15-13-24(14-16-25)21-8-6-7-17(2)18(21)3/h6-12H,5,13-16H2,1-4H3
InChIKey 
OBZFMWYDUYGBKA-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)