Ligand profile

ZINC12648269

Virtual-screening candidate from ZINC.

Bound to: KP13_03769 — Histidinol-phosphate aminotransferase

Via homolog UniProt P9WML5 Formula C₁₂H₁₅NO₄
Tanimoto 0.69
Mol. weight 237.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12648269
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 237.25 Da
LogP (Crippen) 0.73
H-bond donors 3
H-bond acceptors 3
TPSA 100.62 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.33
Formula C₁₂H₁₅NO₄

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 100.6
  • −1 ≤ LogP ≤ 5 0.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 237.3
  • LogP ≤ 5 0.73
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChI 
InChI=1S/C12H15NO4/c13-10(12(16)17)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17)/t9-,10-/m1/s1
InChIKey 
ATCFYQUZTYQTJN-NXEZZACHSA-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)