Binder profile

CHEMBL3935059

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA2250 — branched-chain alpha-keto acid dehydrogenase complex dihydrolipoyl dehydrogenase

Via homolog UniProt P9WHH9 C17H21BrN4O3S
pchembl 6.08
Mol. weight 441.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3935059
UniProt (similar protein)
P9WHH9
pchembl
6.080
Target protein
PA2250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 441.35 Da
LogP (Crippen) 2.81
H-bond donors 2
H-bond acceptors 5
TPSA 105.39 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.29
Formula C17H21BrN4O3S

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 441.4
  • LogP ≤ 5 2.81
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 105.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1
InChI 
InChI=1S/C17H21BrN4O3S/c1-11(2)12-4-6-14(7-5-12)21-16(23)10-22(3)26(24,25)15-8-13(18)9-20-17(15)19/h4-9,11H,10H2,1-3H3,(H2,19,20)(H,21,23)
InChIKey 
XWSIUNXKMXHAQN-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
337886.0
Curation
pdb_similarity_tanimoto
Binding sites
PF02852

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2250.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 4

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)