Ligand profile

ZINC3154746

Virtual-screening candidate from ZINC.

Bound to: VK055_1071 — tyrosine aminotransferase

Via homolog UniProt P00509 Formula C₂₆H₂₈N₄O₂
Tanimoto 0.66
Mol. weight 428.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3154746
UniProt (similar protein)
P00509
Tanimoto
0.658
Target protein
VK055_1071

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.54 Da
LogP (Crippen) 3.89
H-bond donors 2
H-bond acceptors 2
TPSA 72.20 Ų
Rotatable bonds 6
Aromatic rings 4 / 5
Heavy atoms 32
Fraction sp³ C 0.31
Formula C₂₆H₂₈N₄O₂

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 72.2
  • −1 ≤ LogP ≤ 5 3.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 428.5
  • LogP ≤ 5 3.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 72.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1c[nH]c2ccccc12)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1
InChI 
InChI=1S/C26H28N4O2/c31-25(11-9-19-17-27-23-7-3-1-5-21(19)23)29-13-15-30(16-14-29)26(32)12-10-20-18-28-24-8-4-2-6-22(20)24/h1-8,17-18,27-28H,9-16H2
InChIKey 
WTNSLNVIBVIEDC-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_1071.

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)