Ligand profile

MH2

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

Bound to: KP13_05143 — Superoxide dismutase Fe

Via homolog PDB 1ixb UniProt P00448 Formula HMnO²⁺
Mol. weight 71.95 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MH2
PDB
1ixb
UniProt (similar protein)
P00448
Target protein
KP13_05143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 71.95 Da
LogP (Crippen) -0.56
H-bond donors 1
H-bond acceptors 1
TPSA 20.23 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 2
Fraction sp³ C 0.00
Formula HMnO²⁺

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 20.2
  • −1 ≤ LogP ≤ 5 -0.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 71.9
  • LogP ≤ 5 -0.56
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 20.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[Mn+2]
InChI 
InChI=1S/Mn.H2O/h;1H2/q+3;/p-1
InChIKey 
COIFCHMDWGZDDC-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
PF00081' 'PF02777

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_05143.

PDB 4

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

Ligand PDB entry