Ligand profile

ZINC65395235

Virtual-screening candidate from ZINC.

Bound to: KP13_04750 — Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase

Via homolog UniProt Q05603 Formula C₁₅H₁₄N₂O
Tanimoto 0.68
Mol. weight 238.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65395235
UniProt (similar protein)
Q05603
Tanimoto
0.676
Target protein
KP13_04750

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.29 Da
LogP (Crippen) 3.55
H-bond donors 1
H-bond acceptors 2
TPSA 37.91 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.13
Formula C₁₅H₁₄N₂O

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 37.9
  • −1 ≤ LogP ≤ 5 3.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.3
  • LogP ≤ 5 3.55
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 37.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2ccc3nc[nH]c3c2)c(C)c1
InChI 
InChI=1S/C15H14N2O/c1-10-7-12(18-2)4-5-13(10)11-3-6-14-15(8-11)17-9-16-14/h3-9H,1-2H3,(H,16,17)
InChIKey 
GUZRAWAFTNUBSY-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
5OB
Homolog
Q05603

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_04750.

PDB 26

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)