Ligand profile

ZINC68802

Virtual-screening candidate from ZINC.

Bound to: KP13_03382 — Methylthioribose-1-phosphate isomerase

Via homolog UniProt P49770 Formula C₁₄H₁₈ClNO₂
Tanimoto 0.88
Mol. weight 267.76 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC68802
UniProt (similar protein)
P49770
Tanimoto
0.882
Target protein
KP13_03382

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.76 Da
LogP (Crippen) 3.17
H-bond donors 1
H-bond acceptors 2
TPSA 38.33 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.50
Formula C₁₄H₁₈ClNO₂

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 38.3
  • −1 ≤ LogP ≤ 5 3.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.8
  • LogP ≤ 5 3.17
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COc1ccc(Cl)cc1)NC1CCCCC1
InChI 
InChI=1S/C14H18ClNO2/c15-11-6-8-13(9-7-11)18-10-14(17)16-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,16,17)
InChIKey 
BDCZRWBEIVVXFK-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)