Binder profile

ZINC8997494

Virtual-screening candidate from ZINC.

Bound to: PA1498 — pyruvate kinase

Via homolog UniProt Q6GG09 C14H9BrN2O2S
Tanimoto 0.83
Mol. weight 349.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8997494
UniProt (similar protein)
Q6GG09
Tanimoto
0.833
Target protein
PA1498

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 349.21 Da
LogP (Crippen) 4.02
H-bond donors 2
H-bond acceptors 4
TPSA 62.22 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.00
Formula C14H9BrN2O2S

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 349.2
  • LogP ≤ 5 4.02
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 62.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1nc2ccc(Br)cc2s1)c1ccccc1O
InChI 
InChI=1S/C14H9BrN2O2S/c15-8-5-6-10-12(7-8)20-14(16-10)17-13(19)9-3-1-2-4-11(9)18/h1-7,18H,(H,16,17,19)
InChIKey 
LFFQZCOPXCSQJT-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3897760
Homolog
Q6GG09

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1498.

PDB 10

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

Ligand PDB entry

ChEMBL 69

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)