Ligand profile

ZINC90624143

Virtual-screening candidate from ZINC.

Bound to: KP13_03769 — Histidinol-phosphate aminotransferase

Via homolog UniProt P9WML5 Formula C₁₅H₁₅NO
Tanimoto 0.68
Mol. weight 225.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC90624143
UniProt (similar protein)
P9WML5
Tanimoto
0.679
Target protein
KP13_03769

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.29 Da
LogP (Crippen) 2.44
H-bond donors 1
H-bond acceptors 2
TPSA 43.09 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.13
Formula C₁₅H₁₅NO

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 43.1
  • −1 ≤ LogP ≤ 5 2.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.3
  • LogP ≤ 5 2.44
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 43.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](Cc1ccccc1)C(=O)c1ccccc1
InChI 
InChI=1S/C15H15NO/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,14H,11,16H2/t14-/m0/s1
InChIKey 
FLVSDXZOBZUNOB-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
PHE
Homolog
P9WML5

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_03769.

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)