Ligand profile

PCW

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1980 — HAD ATPase, P-type, IC family protein

Via homolog PDB 7bt2 UniProt P16615-2 Formula C₄₄H₈₅NO₈P⁺
Mol. weight 787.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PCW
PDB
7bt2
UniProt (similar protein)
P16615-2
Target protein
VK055_1980

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 787.14 Da
LogP (Crippen) 12.36
H-bond donors 1
H-bond acceptors 7
TPSA 108.36 Ų
Rotatable bonds 40
Aromatic rings 0 / 0
Heavy atoms 54
Fraction sp³ C 0.86
Formula C₄₄H₈₅NO₈P⁺

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 108.4
  • −1 ≤ LogP ≤ 5 12.36
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 787.1
  • LogP ≤ 5 12.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 40
  • TPSA ≤ 140 Ų 108.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI 
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1
InChIKey 
SNKAWJBJQDLSFF-NVKMUCNASA-O

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00122' 'PF00689

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_1980.

PDB 5

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

Ligand PDB entry

ChEMBL 5

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)