Ligand profile

LCP

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

Bound to: KP13_05320 — Formate dehydrogenase H

Via homolog PDB 2v3v UniProt P81186 Formula ClO₄⁻
Mol. weight 99.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LCP
PDB
2v3v
UniProt (similar protein)
P81186
Target protein
KP13_05320

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 99.45 Da
LogP (Crippen) -4.76
H-bond donors 0
H-bond acceptors 4
TPSA 92.24 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 0.00
Formula ClO₄⁻

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 92.2
  • −1 ≤ LogP ≤ 5 -4.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 99.4
  • LogP ≤ 5 -4.76
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 92.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[O-]Cl(=O)(=O)=O
InChI 
InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1
InChIKey 
VLTRZXGMWDSKGL-UHFFFAOYSA-M

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
PF00384' 'PF01568

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_05320.

PDB 9

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)