Binder profile

CHEMBL3983097

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WHH9 C16H19BrN4O5S

pchembl 6.08

Mol. weight 459.32 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3983097
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 459.32 Da

LogP (Crippen) 1.70

H-bond donors 2

H-bond acceptors 7

TPSA 123.85 Å²

Rotatable bonds 7

Aromatic rings 2 / 2

Heavy atoms 27

Fraction sp³ C 0.25

Formula C16H19BrN4O5S

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 459.3
LogP ≤ 5 1.70
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 123.9

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)cc1OC

InChI

InChI=1S/C16H19BrN4O5S/c1-21(27(23,24)14-6-10(17)8-19-16(14)18)9-15(22)20-11-4-5-12(25-2)13(7-11)26-3/h4-8H,9H2,1-3H3,(H2,18,19)(H,20,22)

InChIKey

MICNYUJMEYAOJU-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: 337883.0
Curation: pdb_similarity_tanimoto
Binding sites: PF02852

External resources

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

ChEMBL ChEMBL compound CHEMBL3983097 →
UniProt UniProt P9WHH9 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3983097”) →

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)