Ligand profile

41O

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 4xjo UniProt P9WQ81 Formula C₂₀H₁₇ClN₂O₂
Mol. weight 352.82 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
41O
PDB
4xjo
UniProt (similar protein)
P9WQ81
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.82 Da
LogP (Crippen) 3.51
H-bond donors 0
H-bond acceptors 3
TPSA 40.62 Ų
Rotatable bonds 2
Aromatic rings 2 / 4
Heavy atoms 25
Fraction sp³ C 0.20
Formula C₂₀H₁₇ClN₂O₂

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 40.6
  • −1 ≤ LogP ≤ 5 3.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.8
  • LogP ≤ 5 3.51
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 40.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccc4c(c3)C=CC4=O
InChI 
InChI=1S/C20H17ClN2O2/c21-16-3-1-2-15(12-16)20(25)23-10-8-22(9-11-23)17-5-6-18-14(13-17)4-7-19(18)24/h1-7,12-13H,8-11H2
InChIKey 
MKCKOQTXTLWFTQ-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
PDB
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 25

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 50

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

Compound Similarity (Tanimoto)