Ligand profile

ZINC100680786

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WQA3 Formula C₂₅H₃₁N₅O₂
Tanimoto 1.00
Mol. weight 433.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100680786
UniProt (similar protein)
P9WQA3
Tanimoto
1.000
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.56 Da
LogP (Crippen) 4.00
H-bond donors 2
H-bond acceptors 6
TPSA 92.25 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 32
Fraction sp³ C 0.52
Formula C₂₅H₃₁N₅O₂

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 92.3
  • −1 ≤ LogP ≤ 5 4.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 433.6
  • LogP ≤ 5 4.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 92.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(C4CCCCC4)c3nc12
InChI 
InChI=1S/C25H31N5O2/c1-16-9-8-14-29-22(16)28-23-20(25(29)32)15-19(24(31)27-17-10-4-2-5-11-17)21(26)30(23)18-12-6-3-7-13-18/h8-9,14-15,17-18,26H,2-7,10-13H2,1H3,(H,27,31)
InChIKey 
PVURKSMDDDKGQP-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1709293
Homolog
P9WQA3

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 62

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)