Ligand profile

ZINC169620381

Virtual-screening candidate from ZINC.

Bound to: KP13_03767 — ATP phosphoribosyltransferase

Via homolog UniProt P9WMN1 Formula C₁₄H₁₅NO₂S
Tanimoto 0.65
Mol. weight 261.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC169620381
UniProt (similar protein)
P9WMN1
Tanimoto
0.649
Target protein
KP13_03767

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.35 Da
LogP (Crippen) 2.36
H-bond donors 1
H-bond acceptors 4
TPSA 52.32 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.21
Formula C₁₄H₁₅NO₂S

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 52.3
  • −1 ≤ LogP ≤ 5 2.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.3
  • LogP ≤ 5 2.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 52.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](Cc1cccs1)C(=O)OCc1ccccc1
InChI 
InChI=1S/C14H15NO2S/c15-13(9-12-7-4-8-18-12)14(16)17-10-11-5-2-1-3-6-11/h1-8,13H,9-10,15H2/t13-/m0/s1
InChIKey 
FXQORABHOVFSIG-ZDUSSCGKSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
TIH
Homolog
P9WMN1

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_03767.

PDB 4

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)