Ligand profile

ZINC13715791

Virtual-screening candidate from ZINC.

Bound to: KP13_03382 — Methylthioribose-1-phosphate isomerase

Via homolog UniProt P49770 Formula C₁₉H₁₉ClN₂O₃
Tanimoto 0.73
Mol. weight 358.83 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13715791
UniProt (similar protein)
P49770
Tanimoto
0.732
Target protein
KP13_03382

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 358.83 Da
LogP (Crippen) 3.18
H-bond donors 2
H-bond acceptors 3
TPSA 67.43 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.26
Formula C₁₉H₁₉ClN₂O₃

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 67.4
  • −1 ≤ LogP ≤ 5 3.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.8
  • LogP ≤ 5 3.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 67.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COc1ccc(Cl)cc1)Nc1ccc(CC(=O)NC2CC2)cc1
InChI 
InChI=1S/C19H19ClN2O3/c20-14-3-9-17(10-4-14)25-12-19(24)22-15-5-1-13(2-6-15)11-18(23)21-16-7-8-16/h1-6,9-10,16H,7-8,11-12H2,(H,21,23)(H,22,24)
InChIKey 
GQWBHSJREVOONZ-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
C7B
Homolog
P49770

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_03382.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)