Ligand profile

CHEMBL448241

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_16560 — S-ribosylhomocysteine lyase

Via homolog UniProt P45578 Formula C₉H₁₀Br₂O₂
Mol. weight 309.99 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL448241
UniProt (similar protein)
P45578
Target protein
KP13_16560

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 309.99 Da
LogP (Crippen) 3.62
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 0.44
Formula C₉H₁₀Br₂O₂

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 26.3
  • −1 ≤ LogP ≤ 5 3.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.0
  • LogP ≤ 5 3.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC1=C(Br)/C(=C/Br)OC1=O
InChI 
InChI=1S/C9H10Br2O2/c1-2-3-4-6-8(11)7(5-10)13-9(6)12/h5H,2-4H2,1H3/b7-5-
InChIKey 
UVJAGAXWVHGYRW-ALCCZGGFSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Activity
Active
Binding sites
PF02664

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_16560.

ChEMBL 6

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)