Ligand profile

ZINC3130911

Virtual-screening candidate from ZINC.

Bound to: VK055_0782 — FAD binding domain protein

Via homolog UniProt P21397 Formula C₁₂H₂₇OP
Tanimoto 1.00
Mol. weight 218.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3130911
UniProt (similar protein)
P21397
Tanimoto
1.000
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.32 Da
LogP (Crippen) 4.75
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₁₂H₂₇OP

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 17.1
  • −1 ≤ LogP ≤ 5 4.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.3
  • LogP ≤ 5 4.75
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCP(C)(C)=O
InChI 
InChI=1S/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3
InChIKey 
GSVLCKASFMVUSW-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
DCX
Homolog
P21397

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_0782.

PDB 4

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 49

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

Compound Similarity (Tanimoto)