Ligand profile

ZINC1671214

Virtual-screening candidate from ZINC.

Bound to: KP13_03767 — ATP phosphoribosyltransferase

Via homolog UniProt P9WMN1 Formula C₁₁H₁₀O₂S₂
Tanimoto 0.64
Mol. weight 238.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1671214
UniProt (similar protein)
P9WMN1
Tanimoto
0.636
Target protein
KP13_03767

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.33 Da
LogP (Crippen) 3.22
H-bond donors 1
H-bond acceptors 3
TPSA 37.30 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.18
Formula C₁₁H₁₀O₂S₂

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 37.3
  • −1 ≤ LogP ≤ 5 3.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.3
  • LogP ≤ 5 3.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@@H](Cc1cccs1)c1cccs1
InChI 
InChI=1S/C11H10O2S2/c12-11(13)9(10-4-2-6-15-10)7-8-3-1-5-14-8/h1-6,9H,7H2,(H,12,13)/t9-/m0/s1
InChIKey 
ZRZSJVUAMNSIIA-VIFPVBQESA-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)