Ligand profile

ZINC9662656

Virtual-screening candidate from ZINC.

Bound to: VK055_1732 — adenosylmethionine-8-amino-7-oxononanoate transaminase

Via homolog UniProt P9WQ81 Formula C₂₂H₂₃N₃O₄S₂
Tanimoto 0.89
Mol. weight 457.58 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9662656
UniProt (similar protein)
P9WQ81
Tanimoto
0.887
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 457.58 Da
LogP (Crippen) 2.43
H-bond donors 0
H-bond acceptors 7
TPSA 89.34 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.32
Formula C₂₂H₂₃N₃O₄S₂

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 89.3
  • −1 ≤ LogP ≤ 5 2.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 457.6
  • LogP ≤ 5 2.43
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 89.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O
InChI 
InChI=1S/C22H23N3O4S2/c1-15-7-3-6-10-19(15)25-21(27)17-8-4-5-9-18(17)23-22(25)30-13-20(26)24(2)16-11-12-31(28,29)14-16/h3-10,16H,11-14H2,1-2H3/t16-/m1/s1
InChIKey 
IVMHJBQLWNUGNN-MRXNPFEDSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1886050
Homolog
P9WQ81

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_1732.

PDB 26

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)