Ligand profile

CHEMBL36536

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₂₁H₂₅NO₄
pchembl 6.75 ~177.8 nM
Mol. weight 355.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL36536
UniProt (similar protein)
A8B2U2
pchembl
6.750 (~177.8 nM)
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.43 Da
LogP (Crippen) 3.47
H-bond donors 0
H-bond acceptors 5
TPSA 40.16 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.43
Formula C₂₁H₂₅NO₄

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 40.2
  • −1 ≤ LogP ≤ 5 3.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.4
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 40.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChI 
InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3
InChIKey 
RUZIUYOSRDWYQF-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
Inconclusive
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 HT085_RS00165.

PDB 6

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

Ligand PDB entry

ChEMBL 99

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)