Ligand profile

U91

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

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog PDB 5mvd UniProt Q02127 Formula C₁₈H₁₃F₄N₃O₂
Mol. weight 379.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
U91
PDB
5mvd
UniProt (similar protein)
Q02127
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.31 Da
LogP (Crippen) 3.91
H-bond donors 2
H-bond acceptors 4
TPSA 67.15 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.11
Formula C₁₈H₁₃F₄N₃O₂

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 67.1
  • −1 ≤ LogP ≤ 5 3.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 379.3
  • LogP ≤ 5 3.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 67.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(nn1C)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F
InChI 
InChI=1S/C18H13F4N3O2/c1-8-10(18(27)24-25(8)2)17(26)23-16-14(21)12(19)11(13(20)15(16)22)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,23,26)(H,24,27)
InChIKey 
YELPXAASZKFOBT-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)