Ligand profile

EZO

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

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog PDB 6m2b UniProt Q02127 Formula C₁₈H₁₄ClN₃O₂S
Mol. weight 371.85 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EZO
PDB
6m2b
UniProt (similar protein)
Q02127
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 371.85 Da
LogP (Crippen) 4.63
H-bond donors 1
H-bond acceptors 5
TPSA 65.79 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.06
Formula C₁₈H₁₄ClN₃O₂S

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 65.8
  • −1 ≤ LogP ≤ 5 4.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 371.8
  • LogP ≤ 5 4.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 65.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(c1nc(cs1)c2ccccc2Cl)/N=C/c3ccccc3C(=O)O
InChI 
InChI=1S/C18H14ClN3O2S/c1-22(20-10-12-6-2-3-7-13(12)17(23)24)18-21-16(11-25-18)14-8-4-5-9-15(14)19/h2-11H,1H3,(H,23,24)/b20-10+
InChIKey 
MWIQPUXVXAVFRM-KEBDBYFISA-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)