Ligand profile

ZINC3869917

Virtual-screening candidate from ZINC.

Bound to: VK055_0327 — pyruvate kinase

Via homolog UniProt P14618 Formula C₆H₁₄O₁₂P₂
Tanimoto 1.00
Mol. weight 340.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3869917
UniProt (similar protein)
P14618
Tanimoto
1.000
Target protein
VK055_0327

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.11 Da
LogP (Crippen) -2.99
H-bond donors 7
H-bond acceptors 8
TPSA 203.44 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₆H₁₄O₁₂P₂

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

  • TPSA ≤ 90 Ų 203.4
  • −1 ≤ LogP ≤ 5 -2.99
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 340.1
  • LogP ≤ 5 -2.99
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 203.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5-,6-/m0/s1
InChIKey 
RNBGYGVWRKECFJ-FSIIMWSLSA-N

Provenance

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

Method
LigQ nearest_k
Query
FBP
Homolog
P14618

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)