Ligand profile

ZINC8997494

Virtual-screening candidate from ZINC.

Bound to: VK055_0327 — pyruvate kinase

Via homolog UniProt Q6GG09 Formula 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
VK055_0327

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.

  • TPSA ≤ 90 Ų 62.2
  • −1 ≤ LogP ≤ 5 4.02
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 Target 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 ligands for this protein

Quick navigation to other ligands bound to VK055_0327.

PDB 11

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

Ligand PDB entry

ChEMBL 68

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)