Ligand profile

ZINC4910418

Virtual-screening candidate from ZINC.

Bound to: KP13_00025 — ATP synthase subunit beta

Via homolog UniProt P00829 Formula C₁₂H₂₃N₃O
Tanimoto 0.74
Mol. weight 225.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4910418
UniProt (similar protein)
P00829
Tanimoto
0.739
Target protein
KP13_00025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.34 Da
LogP (Crippen) 1.37
H-bond donors 3
H-bond acceptors 2
TPSA 53.16 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 16
Fraction sp³ C 0.92
Formula C₁₂H₂₃N₃O

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 53.2
  • −1 ≤ LogP ≤ 5 1.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.3
  • LogP ≤ 5 1.37
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 53.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC1CCCCC1)NC1CCNCC1
InChI 
InChI=1S/C12H23N3O/c16-12(14-10-4-2-1-3-5-10)15-11-6-8-13-9-7-11/h10-11,13H,1-9H2,(H2,14,15,16)
InChIKey 
KFISGQPZWHFTLU-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)