Ligand profile

ZINC4997193

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₂₂H₃₀N₆O
Tanimoto 0.98
Mol. weight 394.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4997193
UniProt (similar protein)
A8B2U2
Tanimoto
0.977
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 394.52 Da
LogP (Crippen) 3.91
H-bond donors 1
H-bond acceptors 7
TPSA 65.88 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 29
Fraction sp³ C 0.50
Formula C₂₂H₃₀N₆O

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 65.9
  • −1 ≤ LogP ≤ 5 3.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 394.5
  • LogP ≤ 5 3.91
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 65.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChI 
InChI=1S/C22H30N6O/c1-29-19-10-8-18(9-11-19)17-23-26-20-16-21(27-12-4-2-5-13-27)25-22(24-20)28-14-6-3-7-15-28/h8-11,16-17H,2-7,12-15H2,1H3,(H,24,25,26)/b23-17+
InChIKey 
KPTXFIXLXOGMQM-HAVVHWLPSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3196108
Homolog
A8B2U2

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00165.

PDB 6

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

Ligand PDB entry

ChEMBL 100

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)