Ligand profile

ZINC3402618

Virtual-screening candidate from ZINC.

Bound to: KP13_03382 — Methylthioribose-1-phosphate isomerase

Via homolog UniProt P49770 Formula C₁₃H₁₄ClNO₄
Tanimoto 0.81
Mol. weight 283.71 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3402618
UniProt (similar protein)
P49770
Tanimoto
0.811
Target protein
KP13_03382

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.71 Da
LogP (Crippen) 1.54
H-bond donors 1
H-bond acceptors 4
TPSA 64.63 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.38
Formula C₁₃H₁₄ClNO₄

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 64.6
  • −1 ≤ LogP ≤ 5 1.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.7
  • LogP ≤ 5 1.54
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 64.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COC(=O)COc1ccc(Cl)cc1)NC1CC1
InChI 
InChI=1S/C13H14ClNO4/c14-9-1-5-11(6-2-9)18-8-13(17)19-7-12(16)15-10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,16)
InChIKey 
YYCLWEVEXJBXJI-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)