Ligand profile

ZINC800871

Virtual-screening candidate from ZINC.

Bound to: KP13_00203 — putative 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase

Via homolog UniProt P22557 Formula C₁₂H₂₂N₂O₃
Tanimoto 1.00
Mol. weight 242.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC800871
UniProt (similar protein)
P22557
Tanimoto
1.000
Target protein
KP13_00203

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.32 Da
LogP (Crippen) 1.38
H-bond donors 1
H-bond acceptors 3
TPSA 58.64 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.83
Formula C₁₂H₂₂N₂O₃

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 58.6
  • −1 ≤ LogP ≤ 5 1.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.3
  • LogP ≤ 5 1.38
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)C1CCN(C(=O)NC(C)(C)C)CC1
InChI 
InChI=1S/C12H22N2O3/c1-12(2,3)13-11(16)14-7-5-9(6-8-14)10(15)17-4/h9H,5-8H2,1-4H3,(H,13,16)
InChIKey 
YNDIZCMKDPECRX-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
K0V
Homolog
P22557

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_00203.

PDB 33

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)