Ligand profile

CHEMBL1333811

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₃₀H₂₆N₂O₄
pchembl 6.50 ~316.2 nM
Mol. weight 478.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1333811
UniProt (similar protein)
A8B2U2
pchembl
6.500 (~316.2 nM)
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.55 Da
LogP (Crippen) 4.52
H-bond donors 0
H-bond acceptors 6
TPSA 87.47 Ų
Rotatable bonds 7
Aromatic rings 2 / 5
Heavy atoms 36
Fraction sp³ C 0.27
Formula C₃₀H₂₆N₂O₄

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 87.5
  • −1 ≤ LogP ≤ 5 4.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 478.5
  • LogP ≤ 5 4.52
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 87.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CC3CC3)C=C2C1=O
InChI 
InChI=1S/C30H26N2O4/c1-30(36-28(34)14-11-20-5-3-2-4-6-20)27(33)16-24-15-26(23-12-9-21(17-31)10-13-23)32(18-22-7-8-22)19-25(24)29(30)35/h2-6,9-10,12-13,15-16,19,22H,7-8,11,14,18H2,1H3
InChIKey 
NKPJQYFUEILXQK-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)