Ligand profile

ZINC23157097

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WQ81 Formula C₂₁H₂₆N₄O₅S
Tanimoto 1.00
Mol. weight 446.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC23157097
UniProt (similar protein)
P9WQ81
Tanimoto
1.000
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.53 Da
LogP (Crippen) 2.80
H-bond donors 1
H-bond acceptors 10
TPSA 98.42 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.48
Formula C₂₁H₂₆N₄O₅S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 98.4
  • −1 ≤ LogP ≤ 5 2.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.5
  • LogP ≤ 5 2.80
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 98.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)C1CCN([C@H](c2ccc(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1
InChI 
InChI=1S/C21H26N4O5S/c1-12-22-21-25(23-12)19(26)18(31-21)17(14-5-6-15(28-2)16(11-14)29-3)24-9-7-13(8-10-24)20(27)30-4/h5-6,11,13,17,26H,7-10H2,1-4H3/t17-/m1/s1
InChIKey 
ZZBIIPBTRPYTET-QGZVFWFLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1479216
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)