Ligand profile

CHEMBL3212784

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2005 — feaB

Via homolog UniProt P00352 Formula C₁₄H₂₀N₂O
pchembl 7.70 ~20.0 nM
Mol. weight 232.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3212784
UniProt (similar protein)
P00352
pchembl
7.700 (~20.0 nM)
Target protein
VK055_2005

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.33 Da
LogP (Crippen) 2.49
H-bond donors 1
H-bond acceptors 2
TPSA 41.46 Ų
Rotatable bonds 3
Aromatic rings 0 / 4
Heavy atoms 17
Fraction sp³ C 0.71
Formula C₁₄H₂₀N₂O

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 41.5
  • −1 ≤ LogP ≤ 5 2.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.3
  • LogP ≤ 5 2.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 41.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)C2CC=C(/C=N/NC(=O)C3CC3)C1C2
InChI 
InChI=1S/C14H20N2O/c1-14(2)11-6-5-10(12(14)7-11)8-15-16-13(17)9-3-4-9/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,16,17)/b15-8+
InChIKey 
BZVPCHAAWZDASC-OVCLIPMQSA-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
Inconclusive
Binding sites
PF00171

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_2005.

PDB 8

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)