Ligand profile

G3T

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

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog PDB 6hgx UniProt P34913 Formula C₂₂H₃₅N₃O₃
Mol. weight 389.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
G3T
PDB
6hgx
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 389.54 Da
LogP (Crippen) 4.02
H-bond donors 2
H-bond acceptors 4
TPSA 62.83 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 28
Fraction sp³ C 0.68
Formula C₂₂H₃₅N₃O₃

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 62.8
  • −1 ≤ LogP ≤ 5 4.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 389.5
  • LogP ≤ 5 4.02
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 62.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)N1CCO[C@@H](C1)COc2ccc(cc2)NC(=O)NC3CCCCC3
InChI 
InChI=1S/C22H35N3O3/c1-22(2,3)25-13-14-27-20(15-25)16-28-19-11-9-18(10-12-19)24-21(26)23-17-7-5-4-6-8-17/h9-12,17,20H,4-8,13-16H2,1-3H3,(H2,23,24,26)/t20-/m0/s1
InChIKey 
PSVUAGRHPQWOOO-FQEVSTJZSA-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
PF00561

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_0681.

PDB 98

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)