Ligand profile

ZINC35115081

Virtual-screening candidate from ZINC.

Bound to: KP13_00025 — ATP synthase subunit beta

Via homolog UniProt P00829 Formula C₁₃H₂₄N₂O₂
Tanimoto 0.77
Mol. weight 240.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35115081
UniProt (similar protein)
P00829
Tanimoto
0.773
Target protein
KP13_00025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.35 Da
LogP (Crippen) 1.92
H-bond donors 3
H-bond acceptors 2
TPSA 61.36 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 17
Fraction sp³ C 0.92
Formula C₁₃H₂₄N₂O₂

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 61.4
  • −1 ≤ LogP ≤ 5 1.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.3
  • LogP ≤ 5 1.92
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 61.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC1CCCCC1)NC1CCC(O)CC1
InChI 
InChI=1S/C13H24N2O2/c16-12-8-6-11(7-9-12)15-13(17)14-10-4-2-1-3-5-10/h10-12,16H,1-9H2,(H2,14,15,17)
InChIKey 
DYXPENYBWXISPS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
DCW
Homolog
P00829

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_00025.

PDB 12

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

Ligand PDB entry

ChEMBL 1

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)