Ligand profile

ZINC195766643

Virtual-screening candidate from ZINC.

Bound to: KP13_05028 — NAD(P) transhydrogenase subunit beta

Via homolog UniProt W5PFI3 Formula C₈H₁₇Sn³⁺
Tanimoto 0.62
Mol. weight 231.94 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC195766643
UniProt (similar protein)
W5PFI3
Tanimoto
0.615
Target protein
KP13_05028

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.94 Da
LogP (Crippen) 2.93
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 9
Fraction sp³ C 1.00
Formula C₈H₁₇Sn³⁺

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 0.0
  • −1 ≤ LogP ≤ 5 2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.9
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC[Sn+3]
InChI 
InChI=1S/C8H17.Sn/c1-3-5-7-8-6-4-2;/h1,3-8H2,2H3;/q;+3
InChIKey 
GYKSIQWGEZQNEA-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
D12
Homolog
W5PFI3

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_05028.

PDB 4

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)