Ligand profile

ZINC390222946

Virtual-screening candidate from ZINC.

Bound to: KP13_05543 — putative lactonase

Via homolog UniProt P0CJ63 Formula C₁₁H₂₁NO₄
Tanimoto 0.74
Mol. weight 231.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC390222946
UniProt (similar protein)
P0CJ63
Tanimoto
0.735
Target protein
KP13_05543

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 231.29 Da
LogP (Crippen) 0.91
H-bond donors 3
H-bond acceptors 3
TPSA 86.63 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.82
Formula C₁₁H₂₁NO₄

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 0.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 231.3
  • LogP ≤ 5 0.91
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC[C@H](NC(=O)CCCCCO)C(=O)O
InChI 
InChI=1S/C11H21NO4/c1-2-6-9(11(15)16)12-10(14)7-4-3-5-8-13/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16)/t9-/m0/s1
InChIKey 
ZSOQEQDYWMYAGQ-VIFPVBQESA-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)