Ligand profile

CHEMBL1408156

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₃₂H₃₂N₂O₅
pchembl 6.60 ~251.2 nM
Mol. weight 524.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1408156
UniProt (similar protein)
A8B2U2
pchembl
6.600 (~251.2 nM)
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 524.62 Da
LogP (Crippen) 4.93
H-bond donors 0
H-bond acceptors 7
TPSA 96.70 Ų
Rotatable bonds 10
Aromatic rings 2 / 4
Heavy atoms 39
Fraction sp³ C 0.31
Formula C₃₂H₃₂N₂O₅

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 96.7
  • −1 ≤ LogP ≤ 5 4.93
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 524.6
  • LogP ≤ 5 4.93
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 96.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)OCCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1
InChI 
InChI=1S/C32H32N2O5/c1-22(2)38-17-7-16-34-21-27-26(18-28(34)25-13-10-24(20-33)11-14-25)19-29(35)32(3,31(27)37)39-30(36)15-12-23-8-5-4-6-9-23/h4-6,8-11,13-14,18-19,21-22H,7,12,15-17H2,1-3H3
InChIKey 
JTYSTWZBWKRGEY-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)