Ligand profile

ZINC38684714

Virtual-screening candidate from ZINC.

Bound to: KP13_05467 — Diaminobutyrate--2-oxoglutarate aminotransferase

Via homolog UniProt P42588 Formula C₁₂H₃₀N₄
Tanimoto 0.54
Mol. weight 230.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38684714
UniProt (similar protein)
P42588
Tanimoto
0.538
Target protein
KP13_05467

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.40 Da
LogP (Crippen) 0.51
H-bond donors 3
H-bond acceptors 4
TPSA 81.30 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₁₂H₃₀N₄

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 81.3
  • −1 ≤ LogP ≤ 5 0.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.4
  • LogP ≤ 5 0.51
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 81.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCCN(CCCCN)CCCCN
InChI 
InChI=1S/C12H30N4/c13-7-1-4-10-16(11-5-2-8-14)12-6-3-9-15/h1-15H2
InChIKey 
BKHGFBHADSLTHZ-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
PUT
Homolog
P42588

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_05467.

PDB 8

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

Ligand PDB entry

ZINC 34

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)