Ligand profile

ZINC100004560

Virtual-screening candidate from ZINC.

Bound to: KP13_03859 — Dihydroorotate dehydrogenase

Via homolog UniProt Q02127 Formula C₁₇H₁₃NO₂
Tanimoto 1.00
Mol. weight 263.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100004560
UniProt (similar protein)
Q02127
Tanimoto
1.000
Target protein
KP13_03859

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.30 Da
LogP (Crippen) 4.00
H-bond donors 2
H-bond acceptors 3
TPSA 52.82 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₇H₁₃NO₂

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 52.8
  • −1 ≤ LogP ≤ 5 4.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.3
  • LogP ≤ 5 4.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 52.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccc(/C=N/c2cccc3ccccc23)c(O)c1
InChI 
InChI=1S/C17H13NO2/c19-14-9-8-13(17(20)10-14)11-18-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,19-20H/b18-11+
InChIKey 
RJBRMIUDYFYKSS-WOJGMQOQSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2178107
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 KP13_03859.

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)