Ligand profile

VU7

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

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog PDB 7k2u UniProt Q02127 Formula C₂₄H₁₈F₂N₂O₂
Mol. weight 404.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
VU7
PDB
7k2u
UniProt (similar protein)
Q02127
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 404.42 Da
LogP (Crippen) 5.45
H-bond donors 1
H-bond acceptors 3
TPSA 51.22 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.08
Formula C₂₄H₁₈F₂N₂O₂

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 51.2
  • −1 ≤ LogP ≤ 5 5.45
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 404.4
  • LogP ≤ 5 5.45
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 51.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)F)C(=O)NOC
InChI 
InChI=1S/C24H18F2N2O2/c1-14-22(24(29)28-30-2)19-13-17(25)11-12-21(19)27-23(14)16-9-7-15(8-10-16)18-5-3-4-6-20(18)26/h3-13H,1-2H3,(H,28,29)
InChIKey 
XPBXJYBHOVBFDA-UHFFFAOYSA-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
PF01180

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_1513.

PDB 74

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)