Ligand profile

X1H

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

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

Via homolog PDB 2x1h UniProt Q8N4Q0 Formula C₂₂H₁₆O₄S
Mol. weight 376.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
X1H
PDB
2x1h
UniProt (similar protein)
Q8N4Q0
Target protein
KP13_00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.43 Da
LogP (Crippen) 5.22
H-bond donors 2
H-bond acceptors 5
TPSA 66.76 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.05
Formula C₂₂H₁₆O₄S

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 66.8
  • −1 ≤ LogP ≤ 5 5.22
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 376.4
  • LogP ≤ 5 5.22
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
InChI 
InChI=1S/C22H16O4S/c1-26-17-9-4-13(5-10-17)21(25)20-18-11-8-16(24)12-19(18)27-22(20)14-2-6-15(23)7-3-14/h2-12,23-24H,1H3
InChIKey 
PYIMIJKXPOXOFJ-UHFFFAOYSA-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
PF00107' '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)