Ligand profile

CHEMBL1876674

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4128 — fructose-bisphosphate aldolase, class II

Via homolog UniProt P9WQA3 Formula C₁₅H₁₆N₄
pchembl 6.18 ~660.7 nM
Mol. weight 252.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1876674
UniProt (similar protein)
P9WQA3
pchembl
6.180 (~660.7 nM)
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 252.32 Da
LogP (Crippen) 2.68
H-bond donors 1
H-bond acceptors 4
TPSA 56.73 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.20
Formula C₁₅H₁₆N₄

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 56.7
  • −1 ≤ LogP ≤ 5 2.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 252.3
  • LogP ≤ 5 2.68
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 56.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc2c(cc1N)nc(C)n2Cc1ccccc1
InChI 
InChI=1S/C15H16N4/c1-10-13(16)8-14-15(17-10)19(11(2)18-14)9-12-6-4-3-5-7-12/h3-8H,9,16H2,1-2H3
InChIKey 
PPZZGWPNQTVYCV-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
Activity
active
Binding sites
PF01116

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_4128.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 61

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)