Ligand profile

ZINC64219360

Virtual-screening candidate from ZINC.

Bound to: KP13_01529 — ABC-type high-affinity branched-chain amino acid transport system

Via homolog UniProt Q7CX36 Formula C₉H₁₈N₂O₃
Tanimoto 0.57
Mol. weight 202.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC64219360
UniProt (similar protein)
Q7CX36
Tanimoto
0.565
Target protein
KP13_01529

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.25 Da
LogP (Crippen) -0.41
H-bond donors 3
H-bond acceptors 4
TPSA 106.41 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.78
Formula C₉H₁₈N₂O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 106.4
  • −1 ≤ LogP ≤ 5 -0.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.3
  • LogP ≤ 5 -0.41
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 106.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@H](C(=O)[C@@H](C)N)[C@H](N)C(=O)O
InChI 
InChI=1S/C9H18N2O3/c1-4(2)6(7(11)9(13)14)8(12)5(3)10/h4-7H,10-11H2,1-3H3,(H,13,14)/t5-,6-,7+/m1/s1
InChIKey 
JPNVOPOXEZGPIM-QYNIQEEDSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
VAL
Homolog
Q7CX36

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_01529.

PDB 1

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)