Ligand profile

ZINC12504372

Virtual-screening candidate from ZINC.

Bound to: VK055_0327 — pyruvate kinase

Via homolog UniProt P14618 Formula C₆H₁₃O₉P
Tanimoto 0.77
Mol. weight 260.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12504372
UniProt (similar protein)
P14618
Tanimoto
0.771
Target protein
VK055_0327

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.13 Da
LogP (Crippen) -3.10
H-bond donors 6
H-bond acceptors 7
TPSA 156.91 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₆H₁₃O₉P

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 156.9
  • −1 ≤ LogP ≤ 5 -3.10
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 260.1
  • LogP ≤ 5 -3.10
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 156.9
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)(CO)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5-,6+/m0/s1
InChIKey 
BGWGXPAPYGQALX-BGPJRJDNSA-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)