Ligand profile

LMG

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

Bound to: KP13_00983 — NADH-quinone oxidoreductase subunit L

Via homolog PDB 6hum UniProt Q8DKX9 Formula C₄₅H₈₆O₁₀
Mol. weight 787.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LMG
PDB
6hum
UniProt (similar protein)
Q8DKX9
Target protein
KP13_00983

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 787.17 Da
LogP (Crippen) 9.78
H-bond donors 4
H-bond acceptors 10
TPSA 151.98 Ų
Rotatable bonds 39
Aromatic rings 0 / 1
Heavy atoms 55
Fraction sp³ C 0.96
Formula C₄₅H₈₆O₁₀

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 152.0
  • −1 ≤ LogP ≤ 5 9.78
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 787.2
  • LogP ≤ 5 9.78
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 39
  • TPSA ≤ 140 Ų 152.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI 
InChI=1S/C45H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51H,3-37H2,1-2H3/t38-,39-,42+,43+,44-,45-/m1/s1
InChIKey 
DCLTVZLYPPIIID-CVELTQQQSA-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
PF00361' 'PF00662' 'PF01010

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_00983.

PDB 27

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)