Ligand profile

ZINC9689998

Virtual-screening candidate from ZINC.

Bound to: VK055_1071 — tyrosine aminotransferase

Via homolog UniProt P00509 Formula C₂₁H₂₁N₃O
Tanimoto 0.66
Mol. weight 331.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9689998
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 331.42 Da
LogP (Crippen) 3.94
H-bond donors 3
H-bond acceptors 1
TPSA 60.68 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 25
Fraction sp³ C 0.19
Formula C₂₁H₂₁N₃O

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 60.7
  • −1 ≤ LogP ≤ 5 3.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 331.4
  • LogP ≤ 5 3.94
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 60.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12
InChI 
InChI=1S/C21H21N3O/c25-21(10-9-15-13-23-19-7-3-1-5-17(15)19)22-12-11-16-14-24-20-8-4-2-6-18(16)20/h1-8,13-14,23-24H,9-12H2,(H,22,25)
InChIKey 
YNRHPPSBUMGLOA-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)