Ligand profile

ZINC637768

Virtual-screening candidate from ZINC.

Bound to: KP13_00025 — ATP synthase subunit beta

Via homolog UniProt P00829 Formula C₂₀H₃₆N₄O₂
Tanimoto 0.81
Mol. weight 364.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC637768
UniProt (similar protein)
P00829
Tanimoto
0.810
Target protein
KP13_00025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 364.53 Da
LogP (Crippen) 3.56
H-bond donors 4
H-bond acceptors 2
TPSA 82.26 Ų
Rotatable bonds 4
Aromatic rings 0 / 3
Heavy atoms 26
Fraction sp³ C 0.90
Formula C₂₀H₃₆N₄O₂

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 82.3
  • −1 ≤ LogP ≤ 5 3.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 364.5
  • LogP ≤ 5 3.56
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 82.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NC1CCCCC1)N[C@H]1CCCC[C@@H]1NC(=O)NC1CCCCC1
InChI 
InChI=1S/C20H36N4O2/c25-19(21-15-9-3-1-4-10-15)23-17-13-7-8-14-18(17)24-20(26)22-16-11-5-2-6-12-16/h15-18H,1-14H2,(H2,21,23,25)(H2,22,24,26)/t17-,18-/m0/s1
InChIKey 
SHTYCRUAKRBNEY-ROUUACIJSA-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)