Ligand profile

BVU

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

Bound to: KP13_03859 — Dihydroorotate dehydrogenase

Via homolog PDB 6jme UniProt Q02127 Formula C₂₂H₁₀F₃N₃O₂
Mol. weight 405.34 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
BVU
PDB
6jme
UniProt (similar protein)
Q02127
Target protein
KP13_03859

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 405.34 Da
LogP (Crippen) 4.13
H-bond donors 0
H-bond acceptors 5
TPSA 64.85 Ų
Rotatable bonds 2
Aromatic rings 4 / 5
Heavy atoms 30
Fraction sp³ C 0.00
Formula C₂₂H₁₀F₃N₃O₂

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 64.8
  • −1 ≤ LogP ≤ 5 4.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 405.3
  • LogP ≤ 5 4.13
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 64.8
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C4=O)F)F
InChI 
InChI=1S/C22H10F3N3O2/c23-15-8-4-3-7-14(15)18-16(24)9-11(10-17(18)25)28-20-19(26-27-28)21(29)12-5-1-2-6-13(12)22(20)30/h1-10H
InChIKey 
VMUZFSZBQDZDTG-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 KP13_03859.

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)