Ligand profile

ZINC95553246

Virtual-screening candidate from ZINC.

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog UniProt Q02127 Formula C₁₇H₂₀N₂O₄S
Tanimoto 1.00
Mol. weight 348.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95553246
UniProt (similar protein)
Q02127
Tanimoto
1.000
Target protein
VK055_1513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 348.42 Da
LogP (Crippen) 3.16
H-bond donors 2
H-bond acceptors 4
TPSA 84.50 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.24
Formula C₁₇H₂₀N₂O₄S

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 84.5
  • −1 ≤ LogP ≤ 5 3.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 348.4
  • LogP ≤ 5 3.16
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 84.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2CC)cc1
InChI 
InChI=1S/C17H20N2O4S/c1-3-13-7-5-6-8-16(13)23-24(21,22)15-11-9-14(10-12-15)19-17(20)18-4-2/h5-12H,3-4H2,1-2H3,(H2,18,19,20)
InChIKey 
BEQRKSLOFGBOPF-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2165736
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)