Ligand profile

CHEMBL1299200

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₂₄H₃₁NO₇
pchembl 6.90 ~125.9 nM
Mol. weight 445.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1299200
UniProt (similar protein)
A8B2U2
pchembl
6.900 (~125.9 nM)
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 445.51 Da
LogP (Crippen) 2.63
H-bond donors 0
H-bond acceptors 8
TPSA 99.21 Ų
Rotatable bonds 10
Aromatic rings 0 / 3
Heavy atoms 32
Fraction sp³ C 0.58
Formula C₂₄H₃₁NO₇

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 99.2
  • −1 ≤ LogP ≤ 5 2.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 445.5
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 99.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(C)C)C=C2C1=O
InChI 
InChI=1S/C24H31NO7/c1-15(2)31-11-5-10-25-14-18-17(12-19(25)16-6-7-16)13-20(26)24(3,23(18)29)32-22(28)9-8-21(27)30-4/h12-16H,5-11H2,1-4H3
InChIKey 
WEDNYZSWAYARFW-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)