Binder profile

ZINC136823276

Virtual-screening candidate from ZINC.

Bound to: PA3417 — pyruvate dehydrogenase E1 component subunit alpha

Via homolog UniProt P26284 C10H8BrNO2S
Tanimoto 0.73
Mol. weight 286.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC136823276
UniProt (similar protein)
P26284
Tanimoto
0.727
Target protein
PA3417

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.15 Da
LogP (Crippen) 2.34
H-bond donors 1
H-bond acceptors 3
TPSA 46.17 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.20
Formula C10H8BrNO2S

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.1
  • LogP ≤ 5 2.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=O)[C@H](Cc2ccc(Br)cc2)S1
InChI 
InChI=1S/C10H8BrNO2S/c11-7-3-1-6(2-4-7)5-8-9(13)12-10(14)15-8/h1-4,8H,5H2,(H,12,13,14)/t8-/m0/s1
InChIKey 
AYZIBNKIRVLTCI-QMMMGPOBSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1061
Homolog
P26284

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3417.

PDB 8

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)