Ligand profile

ZINC1595635455

Virtual-screening candidate from ZINC.

Bound to: KP13_05543 — putative lactonase

Via homolog UniProt P0CJ63 Formula C₁₂H₂₃NO₄
Tanimoto 0.76
Mol. weight 245.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1595635455
UniProt (similar protein)
P0CJ63
Tanimoto
0.765
Target protein
KP13_05543

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 245.32 Da
LogP (Crippen) 1.30
H-bond donors 3
H-bond acceptors 3
TPSA 86.63 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.83
Formula C₁₂H₂₃NO₄

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 86.6
  • −1 ≤ LogP ≤ 5 1.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 245.3
  • LogP ≤ 5 1.30
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[C@H](NC(=O)CCCCCO)C(=O)O
InChI 
InChI=1S/C12H23NO4/c1-2-3-7-10(12(16)17)13-11(15)8-5-4-6-9-14/h10,14H,2-9H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKey 
VGKVUFHXUKIEKA-JTQLQIEISA-N

Provenance

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

Method
LigQ nearest_k
Query
C6L
Homolog
P0CJ63

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_05543.

PDB 8

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)