Ligand profile

MMC

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

Bound to: KP13_00007 — Ribose import ATP-binding protein rbsA

Via homolog PDB 1g9x UniProt Q58663 Formula CH₃Hg⁺
Mol. weight 215.62 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MMC
PDB
1g9x
UniProt (similar protein)
Q58663
Target protein
KP13_00007

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.62 Da
LogP (Crippen) 0.58
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 2
Fraction sp³ C 1.00
Formula CH₃Hg⁺

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 0.0
  • −1 ≤ LogP ≤ 5 0.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.6
  • LogP ≤ 5 0.58
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[Hg+]
InChI 
InChI=1S/CH3.Hg/h1H3;/q;+1
InChIKey 
DBUXSCUEGJMZAE-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
PF00005

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_00007.

PDB 12

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)