Ligand profile

ZINC12296361

Virtual-screening candidate from ZINC.

Bound to: VK055_3030 — tyrosine aminotransferase

Via homolog UniProt P00509 Formula C₂₄H₂₆N₄O₂
Tanimoto 0.68
Mol. weight 402.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12296361
UniProt (similar protein)
P00509
Tanimoto
0.676
Target protein
VK055_3030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.50 Da
LogP (Crippen) 3.45
H-bond donors 4
H-bond acceptors 2
TPSA 89.78 Ų
Rotatable bonds 9
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.25
Formula C₂₄H₂₆N₄O₂

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 89.8
  • −1 ≤ LogP ≤ 5 3.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.5
  • LogP ≤ 5 3.45
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 89.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1c[nH]c2ccccc12)NCCNC(=O)CCc1c[nH]c2ccccc12
InChI 
InChI=1S/C24H26N4O2/c29-23(11-9-17-15-27-21-7-3-1-5-19(17)21)25-13-14-26-24(30)12-10-18-16-28-22-8-4-2-6-20(18)22/h1-8,15-16,27-28H,9-14H2,(H,25,29)(H,26,30)
InChIKey 
WMEMGRVMDKPQMM-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
IOP
Homolog
P00509

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_3030.

PDB 31

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)