Ligand profile

ZINC59531740

Virtual-screening candidate from ZINC.

Bound to: KP13_32221 — D-aminoacylase

Via homolog UniProt A0A0H3LXD5 Formula C₉H₁₃NO₅
Tanimoto 0.51
Mol. weight 215.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC59531740
UniProt (similar protein)
A0A0H3LXD5
Tanimoto
0.514
Target protein
KP13_32221

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.20 Da
LogP (Crippen) -0.00
H-bond donors 3
H-bond acceptors 3
TPSA 103.70 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.44
Formula C₉H₁₃NO₅

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 103.7
  • −1 ≤ LogP ≤ 5 -0.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.2
  • LogP ≤ 5 -0.00
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 103.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI 
InChI=1S/C9H13NO5/c1-5(2)8(13)10-6(9(14)15)3-4-7(11)12/h6H,1,3-4H2,2H3,(H,10,13)(H,11,12)(H,14,15)/t6-/m0/s1
InChIKey 
BCKKKQIAPZBSDV-LURJTMIESA-N

Provenance

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

Method
LigQ nearest_k
Query
G01
Homolog
A0A0H3LXD5

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_32221.

PDB 2

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

Ligand PDB entry

ZINC 7

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

Compound Similarity (Tanimoto)