Ligand profile

CHEMBL1078481

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_16560 — S-ribosylhomocysteine lyase

Via homolog UniProt P45578 Formula C₅H₂Br₂O₂
Mol. weight 253.88 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1078481
UniProt (similar protein)
P45578
Target protein
KP13_16560

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 253.88 Da
LogP (Crippen) 2.06
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 9
Fraction sp³ C 0.00
Formula C₅H₂Br₂O₂

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 2.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 253.9
  • LogP ≤ 5 2.06
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC(=C(Br)Br)O1
InChI 
InChI=1S/C5H2Br2O2/c6-5(7)3-1-2-4(8)9-3/h1-2H
InChIKey 
BDLMXHQRTQCETQ-UHFFFAOYSA-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)