Ligand profile

7GF

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

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog PDB 5h2z UniProt Q02127 Formula C₁₃H₁₃BrN₂O₃S
Mol. weight 357.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7GF
PDB
5h2z
UniProt (similar protein)
Q02127
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.23 Da
LogP (Crippen) 1.87
H-bond donors 1
H-bond acceptors 5
TPSA 72.63 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 20
Fraction sp³ C 0.23
Formula C₁₃H₁₃BrN₂O₃S

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 72.6
  • −1 ≤ LogP ≤ 5 1.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.2
  • LogP ≤ 5 1.87
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)/C(=C\1/N(C(=O)CS1)c2ccc(cc2)Br)/CN
InChI 
InChI=1S/C13H13BrN2O3S/c1-19-13(18)10(6-15)12-16(11(17)7-20-12)9-4-2-8(14)3-5-9/h2-5H,6-7,15H2,1H3/b12-10-
InChIKey 
UEDYOLMWFOHHRV-BENRWUELSA-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)