Ligand profile

ZINC12314603

Virtual-screening candidate from ZINC.

Bound to: KP13_03859 — Dihydroorotate dehydrogenase

Via homolog UniProt Q02127 Formula C₂₁H₂₀F₂N₄O₂
Tanimoto 0.73
Mol. weight 398.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12314603
UniProt (similar protein)
Q02127
Tanimoto
0.734
Target protein
KP13_03859

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 398.41 Da
LogP (Crippen) 3.82
H-bond donors 1
H-bond acceptors 5
TPSA 72.95 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 29
Fraction sp³ C 0.38
Formula C₂₁H₂₀F₂N₄O₂

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 73.0
  • −1 ≤ LogP ≤ 5 3.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 398.4
  • LogP ≤ 5 3.82
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 73.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1noc2c1CCCC2
InChI 
InChI=1S/C21H20F2N4O2/c22-12-8-9-18(15(23)10-12)27-17-6-3-5-16(14(17)11-24-27)25-21(28)20-13-4-1-2-7-19(13)29-26-20/h8-11,16H,1-7H2,(H,25,28)/t16-/m1/s1
InChIKey 
BXFVFDQJHVSUNU-MRXNPFEDSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4638219
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)