Ligand profile

ZINC5093907

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₂₁H₂₆N₆O₂
Tanimoto 0.78
Mol. weight 394.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5093907
UniProt (similar protein)
A8B2U2
Tanimoto
0.784
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 394.48 Da
LogP (Crippen) 3.05
H-bond donors 1
H-bond acceptors 8
TPSA 82.95 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 29
Fraction sp³ C 0.43
Formula C₂₁H₂₆N₆O₂

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 82.9
  • −1 ≤ LogP ≤ 5 3.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 394.5
  • LogP ≤ 5 3.05
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 82.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChI 
InChI=1S/C21H26N6O2/c1-16(28)29-18-8-6-17(7-9-18)15-22-25-19-14-20(26-10-2-3-11-26)24-21(23-19)27-12-4-5-13-27/h6-9,14-15H,2-5,10-13H2,1H3,(H,23,24,25)/b22-15+
InChIKey 
NNAMLFWMERZCFZ-PXLXIMEGSA-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)