Ligand profile

ZINC14762498

Virtual-screening candidate from ZINC.

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog UniProt Q02127 Formula C₂₀H₂₀O₅
Tanimoto 0.72
Mol. weight 340.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14762498
UniProt (similar protein)
Q02127
Tanimoto
0.723
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.38 Da
LogP (Crippen) 3.91
H-bond donors 4
H-bond acceptors 5
TPSA 97.99 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.15
Formula C₂₀H₂₀O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 98.0
  • −1 ≤ LogP ≤ 5 3.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.4
  • LogP ≤ 5 3.91
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 98.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O
InChI 
InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+
InChIKey 
NXBYIJSAISXPKJ-WEVVVXLNSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL253467
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)