Ligand profile

CHEMBL1576815

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₁₀H₁₀BrNO₂
pchembl 6.75 ~177.8 nM
Mol. weight 256.10 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1576815
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 256.10 Da
LogP (Crippen) 0.68
H-bond donors 0
H-bond acceptors 1
TPSA 58.44 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.10
Formula C₁₀H₁₀BrNO₂

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 58.4
  • −1 ≤ LogP ≤ 5 0.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.1
  • LogP ≤ 5 0.68
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 58.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[n+]1cccc2c(Br)ccc([O-])c21.O
InChI 
InChI=1S/C10H8BrNO.H2O/c1-12-6-2-3-7-8(11)4-5-9(13)10(7)12;/h2-6H,1H3;1H2
InChIKey 
POIXFBIVRMJAAR-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
Active
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)