Ligand profile

ZINC375532

Virtual-screening candidate from ZINC.

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog UniProt Q02127 Formula C₁₈H₁₉NO
Tanimoto 0.72
Mol. weight 265.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC375532
UniProt (similar protein)
Q02127
Tanimoto
0.717
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 265.36 Da
LogP (Crippen) 4.21
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.17
Formula C₁₈H₁₉NO

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 29.1
  • −1 ≤ LogP ≤ 5 4.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 265.4
  • LogP ≤ 5 4.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1cccc(NC(=O)/C=C/c2ccc(C)cc2)c1
InChI 
InChI=1S/C18H19NO/c1-3-15-5-4-6-17(13-15)19-18(20)12-11-16-9-7-14(2)8-10-16/h4-13H,3H2,1-2H3,(H,19,20)/b12-11+
InChIKey 
XMYKQHALMBYCRD-VAWYXSNFSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL2178106
Homolog
Q02127

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 75

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 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)