Ligand profile

CHEMBL1300209

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₁₅H₁₈N₆
Mol. weight 282.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1300209
UniProt (similar protein)
P24666
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.35 Da
LogP (Crippen) 1.64
H-bond donors 1
H-bond acceptors 6
TPSA 91.72 Ų
Rotatable bonds 3
Aromatic rings 1 / 3
Heavy atoms 21
Fraction sp³ C 0.47
Formula C₁₅H₁₈N₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 91.7
  • −1 ≤ LogP ≤ 5 1.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.4
  • LogP ≤ 5 1.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1nc(N)nc(/C(C#N)=C/C2CC3C=CC2C3)n1
InChI 
InChI=1S/C15H18N6/c1-21(2)15-19-13(18-14(17)20-15)12(8-16)7-11-6-9-3-4-10(11)5-9/h3-4,7,9-11H,5-6H2,1-2H3,(H2,17,18,19,20)/b12-7+
InChIKey 
WYFBVYZBLOGOFH-KPKJPENVSA-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
PF01451

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_5016.

PDB 11

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)