Ligand profile

ZINC5461592

Virtual-screening candidate from ZINC.

Bound to: VK055_1075 — aminotransferase class I and II family protein

Via homolog UniProt Q56232 Formula C₁₅H₂₁N₃O
Tanimoto 0.67
Mol. weight 259.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5461592
UniProt (similar protein)
Q56232
Tanimoto
0.674
Target protein
VK055_1075

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 259.35 Da
LogP (Crippen) 1.81
H-bond donors 3
H-bond acceptors 2
TPSA 70.91 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.40
Formula C₁₅H₂₁N₃O

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 70.9
  • −1 ≤ LogP ≤ 5 1.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 259.4
  • LogP ≤ 5 1.81
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 70.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChI 
InChI=1S/C15H21N3O/c1-10(2)8-18-15(19)13(16)7-11-9-17-14-6-4-3-5-12(11)14/h3-6,9-10,13,17H,7-8,16H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKey 
CAPBNIFVVGTSCX-ZDUSSCGKSA-N

Provenance

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

Method
LigQ nearest_k
Query
TRP
Homolog
Q56232

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1075.

PDB 7

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)