Ligand profile

CHEMBL4062501

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0737 — sugar (and other) transporter family protein

Via homolog UniProt O15245 Formula C₁₁H₁₇N₃
pchembl 6.05 ~891.3 nM
Mol. weight 191.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4062501
UniProt (similar protein)
O15245
pchembl
6.050 (~891.3 nM)
Target protein
VK055_0737

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 191.28 Da
LogP (Crippen) 1.89
H-bond donors 2
H-bond acceptors 1
TPSA 64.40 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.36
Formula C₁₁H₁₇N₃

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 64.4
  • −1 ≤ LogP ≤ 5 1.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 191.3
  • LogP ≤ 5 1.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 64.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc(N=C(N)N)cc1
InChI 
InChI=1S/C11H17N3/c1-11(2,3)8-4-6-9(7-5-8)14-10(12)13/h4-7H,1-3H3,(H4,12,13,14)
InChIKey 
DSOKWLKBYFUNEO-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
Binding sites
PF00083

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_0737.

ChEMBL 50

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)