Ligand profile

ZINC12364517

Virtual-screening candidate from ZINC.

Bound to: KP13_00983 — NADH-quinone oxidoreductase subunit L

Via homolog UniProt O78756 Formula C₂₅H₂₄O₈
Tanimoto 0.80
Mol. weight 452.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12364517
UniProt (similar protein)
O78756
Tanimoto
0.797
Target protein
KP13_00983

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.46 Da
LogP (Crippen) 3.25
H-bond donors 0
H-bond acceptors 8
TPSA 89.52 Ų
Rotatable bonds 5
Aromatic rings 2 / 5
Heavy atoms 33
Fraction sp³ C 0.36
Formula C₂₅H₂₄O₈

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 89.5
  • −1 ≤ LogP ≤ 5 3.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 452.5
  • LogP ≤ 5 3.25
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 89.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(COC(C)=O)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
InChI 
InChI=1S/C25H24O8/c1-12(10-30-13(2)26)18-8-16-17(32-18)6-5-14-24(27)23-15-7-20(28-3)21(29-4)9-19(15)31-11-22(23)33-25(14)16/h5-7,9,18,22-23H,1,8,10-11H2,2-4H3/t18-,22-,23+/m1/s1
InChIKey 
PFNURIKAZGDCKX-YSZBQJHXSA-N

Provenance

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

Method
LigQ nearest_k
Query
970
Homolog
O78756

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_00983.

PDB 28

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)