Ligand profile

66Y

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_02099 — putative isochorismatase

Via homolog PDB 5hwg UniProt A0A0K0XHU0 Formula C₆H₇NO
Mol. weight 109.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
66Y
PDB
5hwg
UniProt (similar protein)
A0A0K0XHU0
Target protein
KP13_02099

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 109.13 Da
LogP (Crippen) 0.06
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 0
Aromatic rings 0 / 2
Heavy atoms 8
Fraction sp³ C 0.50
Formula C₆H₇NO

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 29.1
  • −1 ≤ LogP ≤ 5 0.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 109.1
  • LogP ≤ 5 0.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@@H]2C=C[C@H]1NC2=O
InChI 
InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1
InChIKey 
DDUFYKNOXPZZIW-CRCLSJGQSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00857

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_02099.

PDB 3

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

Ligand PDB entry

ZINC 8

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

Compound Similarity (Tanimoto)