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BDBM43347

E3L002140
Internal ID: BDB002140
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002140/BDB002140.sdf
Basic Properties
Compound ID
E3L002140
Internal ID
BDB002140
Molecular formula
C21H27N3O2
Molecular weight
353.466000
Exact mass
353.210327
XLogP
3.8934
TPSA
71.0900
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 6
Activity summary
EC50 unknown 15740.00000000 nM
1 activity record(s) imported
InChIKey
TZXDHHUMRKIWNV-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)C2CC2)ncc1NC(=O)C12CC3CC(CC(C3)C1)C2
Aliases
BDBM43347 (preferred) N-[6-(cyclopropanecarbonylamino)-4-methylpyridin-3-yl]adamantane-1-carboxamide (source_name) BDBM43347 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43347 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43347 Open - 10.7270/Q21J984Z
PubChem CID655663 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)C2CC2)ncc1NC(=O)C12CC3CC(CC(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002140/BDB002140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002140/BDB002140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002140/BDB002140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002140/BDB002140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002140/BDB002140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43347 EC50 15740 nM Low DOI: 10.7270/Q21J984Z 1