Ligand profile

ZINC68185

Virtual-screening candidate from ZINC.

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog UniProt Q02127 Formula C₁₄H₁₅NO₃
Tanimoto 0.80
Mol. weight 245.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC68185
UniProt (similar protein)
Q02127
Tanimoto
0.805
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 245.28 Da
LogP (Crippen) 2.05
H-bond donors 0
H-bond acceptors 3
TPSA 38.77 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 18
Fraction sp³ C 0.36
Formula C₁₄H₁₅NO₃

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 38.8
  • −1 ≤ LogP ≤ 5 2.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 245.3
  • LogP ≤ 5 2.05
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 38.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChI 
InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2/b6-4+
InChIKey 
SXFYVDPKNPGHKJ-GQCTYLIASA-N

Provenance

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

Method
LigQ nearest_k
Query
AYR
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)