Ligand profile

CHEMBL1319207

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WQ81 Formula C₂₆H₃₄N₄O₄
Mol. weight 466.58 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1319207
UniProt (similar protein)
P9WQ81
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.58 Da
LogP (Crippen) 4.49
H-bond donors 1
H-bond acceptors 7
TPSA 77.73 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.46
Formula C₂₆H₃₄N₄O₄

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 77.7
  • −1 ≤ LogP ≤ 5 4.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 466.6
  • LogP ≤ 5 4.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 77.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(CC)c(=O)n3CC)cc1OCC
InChI 
InChI=1S/C26H34N4O4/c1-5-29-21-16-19(20(28-13-9-10-14-28)17-22(21)30(6-2)26(29)32)27-25(31)18-11-12-23(33-7-3)24(15-18)34-8-4/h11-12,15-17H,5-10,13-14H2,1-4H3,(H,27,31)
InChIKey 
YONVTCRSWZWHBU-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
active
Binding sites
PF00202

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 99

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)