Binder profile

CHEMBL3949128

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WHH9 C15H16BrClN4O4S

pchembl 6.16

Mol. weight 463.74 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3949128
UniProt (similar protein): P9WHH9
pchembl: 6.160
Target protein: PA2250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.74 Da

LogP (Crippen) 2.35

H-bond donors 2

H-bond acceptors 6

TPSA 114.62 Å²

Rotatable bonds 6

Aromatic rings 2 / 2

Heavy atoms 26

Fraction sp³ C 0.20

Formula C15H16BrClN4O4S

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 463.7
LogP ≤ 5 2.35
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 114.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1Cl

InChI

InChI=1S/C15H16BrClN4O4S/c1-21(26(23,24)13-5-9(16)7-19-15(13)18)8-14(22)20-10-3-4-12(25-2)11(17)6-10/h3-7H,8H2,1-2H3,(H2,18,19)(H,20,22)

InChIKey

VKUCSZWNAXJXMH-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: 337884.0
Curation: pdb_similarity_tanimoto
Binding sites: PF02852

External resources

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

ChEMBL ChEMBL compound CHEMBL3949128 →
UniProt UniProt P9WHH9 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3949128”) →

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)