Ligand profile

ZINC204356

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₁₆H₂₀N₄O₃
Tanimoto 1.00
Mol. weight 316.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC204356
UniProt (similar protein)
A8B2U2
Tanimoto
1.000
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 316.36 Da
LogP (Crippen) 2.19
H-bond donors 1
H-bond acceptors 6
TPSA 80.49 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 23
Fraction sp³ C 0.56
Formula C₁₆H₂₀N₄O₃

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 80.5
  • −1 ≤ LogP ≤ 5 2.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 316.4
  • LogP ≤ 5 2.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 80.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCCC1
InChI 
InChI=1S/C16H20N4O3/c21-16(11-3-1-2-4-11)17-12-5-6-13(15-14(12)18-23-19-15)20-7-9-22-10-8-20/h5-6,11H,1-4,7-10H2,(H,17,21)
InChIKey 
NVXQCCGQEMCEFB-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
CHEMBL1362628
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)