Ligand profile

ZINC1671208

Virtual-screening candidate from ZINC.

Bound to: KP13_03767 — ATP phosphoribosyltransferase

Via homolog UniProt P9WMN1 Formula C₈H₈O₄S
Tanimoto 0.70
Mol. weight 200.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1671208
UniProt (similar protein)
P9WMN1
Tanimoto
0.700
Target protein
KP13_03767

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.21 Da
LogP (Crippen) 1.08
H-bond donors 2
H-bond acceptors 3
TPSA 74.60 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.25
Formula C₈H₈O₄S

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 74.6
  • −1 ≤ LogP ≤ 5 1.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.2
  • LogP ≤ 5 1.08
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C(Cc1cccs1)C(=O)O
InChI 
InChI=1S/C8H8O4S/c9-7(10)6(8(11)12)4-5-2-1-3-13-5/h1-3,6H,4H2,(H,9,10)(H,11,12)
InChIKey 
PGGOEUVKDHKGKQ-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
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)