Ligand profile

ZINC54918281

Virtual-screening candidate from ZINC.

Bound to: KP13_03769 — Histidinol-phosphate aminotransferase

Via homolog UniProt P9WML5 Formula C₁₆H₁₈N₂O
Tanimoto 0.67
Mol. weight 254.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC54918281
UniProt (similar protein)
P9WML5
Tanimoto
0.667
Target protein
KP13_03769

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.33 Da
LogP (Crippen) 1.87
H-bond donors 2
H-bond acceptors 2
TPSA 55.12 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.19
Formula C₁₆H₁₈N₂O

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 55.1
  • −1 ≤ LogP ≤ 5 1.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.3
  • LogP ≤ 5 1.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 55.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChI 
InChI=1S/C16H18N2O/c17-15(11-13-7-3-1-4-8-13)16(19)18-12-14-9-5-2-6-10-14/h1-10,15H,11-12,17H2,(H,18,19)/t15-/m1/s1
InChIKey 
JGZOEQPCTDHQRN-OAHLLOKOSA-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)