Ligand profile

CHEMBL1332996

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₂₅H₂₇NO₄S
pchembl 6.60 ~251.2 nM
Mol. weight 437.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1332996
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 437.56 Da
LogP (Crippen) 4.80
H-bond donors 0
H-bond acceptors 6
TPSA 63.68 Ų
Rotatable bonds 4
Aromatic rings 1 / 5
Heavy atoms 31
Fraction sp³ C 0.48
Formula C₂₅H₂₇NO₄S

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 63.7
  • −1 ≤ LogP ≤ 5 4.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 437.6
  • LogP ≤ 5 4.80
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 63.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC3)C=C2C1=O
InChI 
InChI=1S/C25H27NO4S/c1-25(30-24(29)16-6-2-3-7-16)22(27)13-18-12-21(17-10-11-31-15-17)26(14-20(18)23(25)28)19-8-4-5-9-19/h10-16,19H,2-9H2,1H3
InChIKey 
MAEGKPSQKBHFKZ-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)