Ligand profile

7FA

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

Bound to: VK055_1250 — NAD(P)H quinone oxidoreductase, PIG3 family protein

Via homolog PDB 3tjm UniProt P49327 Formula C₁₉H₃₄FO₂P
Mol. weight 344.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7FA
PDB
3tjm
UniProt (similar protein)
P49327
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.45 Da
LogP (Crippen) 7.38
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.68
Formula C₁₉H₃₄FO₂P

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 26.3
  • −1 ≤ LogP ≤ 5 7.38
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 344.5
  • LogP ≤ 5 7.38
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC=CC/C=C\C/C=C\CCCCC[P@@](=O)(OC)F
InChI 
InChI=1S/C19H34FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3/b8-7?,11-10-,14-13-/t23-/m1/s1
InChIKey 
PYIHGLSRUVHCML-YMLCEXCJSA-N

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
PF00975

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_1250.

PDB 14

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

Ligand PDB entry

ChEMBL 100

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)