Ligand profile

ZINC36880012

Virtual-screening candidate from ZINC.

Bound to: KP13_03382 — Methylthioribose-1-phosphate isomerase

Via homolog UniProt P49770 Formula C₁₄H₁₆ClNO₃
Tanimoto 0.81
Mol. weight 281.74 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36880012
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 281.74 Da
LogP (Crippen) 2.35
H-bond donors 1
H-bond acceptors 3
TPSA 55.40 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.43
Formula C₁₄H₁₆ClNO₃

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 55.4
  • −1 ≤ LogP ≤ 5 2.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.7
  • LogP ≤ 5 2.35
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 55.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CCC(NC(=O)COc2ccc(Cl)cc2)CC1
InChI 
InChI=1S/C14H16ClNO3/c15-10-1-7-13(8-2-10)19-9-14(18)16-11-3-5-12(17)6-4-11/h1-2,7-8,11H,3-6,9H2,(H,16,18)
InChIKey 
YRAJLSSQYXMWNV-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)