Ligand profile

1XX

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

Bound to: KP13_00140 — Zinc-type alcohol dehydrogenase-like protein

Via homolog PDB 4idc UniProt O23939 Formula C₆H₈O₃
Mol. weight 128.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1XX
PDB
4idc
UniProt (similar protein)
O23939
Target protein
KP13_00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 128.13 Da
LogP (Crippen) 0.76
H-bond donors 1
H-bond acceptors 3
TPSA 46.53 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 9
Fraction sp³ C 0.50
Formula C₆H₈O₃

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 46.5
  • −1 ≤ LogP ≤ 5 0.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 128.1
  • LogP ≤ 5 0.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1C(=O)C(=C(O1)C)O
InChI 
InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/t3-/m1/s1
InChIKey 
INAXVXBDKKUCGI-GSVOUGTGSA-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
PF08240

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_00140.

PDB 8

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)