Ligand profile

ZINC1937282

Virtual-screening candidate from ZINC.

Bound to: VK055_1513 — dihydroorotate dehydrogenase

Via homolog UniProt Q02127 Formula C₁₇H₁₃Cl₂NO₂
Tanimoto 0.72
Mol. weight 334.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1937282
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 334.20 Da
LogP (Crippen) 4.85
H-bond donors 1
H-bond acceptors 2
TPSA 46.17 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₇H₁₃Cl₂NO₂

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 46.2
  • −1 ≤ LogP ≤ 5 4.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.2
  • LogP ≤ 5 4.85
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1
InChI 
InChI=1S/C17H13Cl2NO2/c1-11(21)13-3-2-4-14(10-13)20-17(22)8-6-12-5-7-15(18)16(19)9-12/h2-10H,1H3,(H,20,22)/b8-6+
InChIKey 
NRZNKFIBRUNKOR-SOFGYWHQSA-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)