Ligand profile

ZINC2566274

Virtual-screening candidate from ZINC.

Bound to: KP13_00989 — NADH-quinone oxidoreductase subunit F

Via homolog UniProt W5PUX0 Formula C₁₄H₂₄N₄O₆
Tanimoto 0.81
Mol. weight 344.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2566274
UniProt (similar protein)
W5PUX0
Tanimoto
0.810
Target protein
KP13_00989

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.37 Da
LogP (Crippen) -1.89
H-bond donors 5
H-bond acceptors 5
TPSA 153.70 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.64
Formula C₁₄H₂₄N₄O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 153.7
  • −1 ≤ LogP ≤ 5 -1.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.4
  • LogP ≤ 5 -1.89
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 153.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChI 
InChI=1S/C14H24N4O6/c1-6(15-10(5)19)11(20)16-7(2)12(21)17-8(3)13(22)18-9(4)14(23)24/h6-9H,1-5H3,(H,15,19)(H,16,20)(H,17,21)(H,18,22)(H,23,24)/t6-,7-,8-,9-/m0/s1
InChIKey 
YYZJRQOAVRANIE-JBDRJPRFSA-N

Provenance

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

Method
LigQ nearest_k
Query
AYA
Homolog
W5PUX0

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_00989.

PDB 20

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)