Ligand profile

ZINC1616447

Virtual-screening candidate from ZINC.

Bound to: KP13_03769 — Histidinol-phosphate aminotransferase

Via homolog UniProt P9WML5 Formula C₂₀H₂₆N₄O₂
Tanimoto 0.69
Mol. weight 354.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1616447
UniProt (similar protein)
P9WML5
Tanimoto
0.690
Target protein
KP13_03769

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.45 Da
LogP (Crippen) 0.36
H-bond donors 4
H-bond acceptors 4
TPSA 110.24 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.30
Formula C₂₀H₂₆N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 110.2
  • −1 ≤ LogP ≤ 5 0.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.5
  • LogP ≤ 5 0.36
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 110.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H](N)Cc1ccccc1
InChI 
InChI=1S/C20H26N4O2/c21-17(13-15-7-3-1-4-8-15)19(25)23-11-12-24-20(26)18(22)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14,21-22H2,(H,23,25)(H,24,26)/t17-,18-/m0/s1
InChIKey 
YWFZWSSERWXERI-ROUUACIJSA-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)