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BDBM43416

E3L002209
Internal ID: BDB002209
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002209/BDB002209.sdf
Basic Properties
Compound ID
E3L002209
Internal ID
BDB002209
Molecular formula
C18H23Cl2N3O2
Molecular weight
384.307000
Exact mass
383.116732
XLogP
3.2712
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 5
Activity summary
EC50 unknown 1480.00000000 nM
3 activity record(s) imported
InChIKey
YUKMHBBXSAOJDN-UHFFFAOYSA-N
SMILES
CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2
Aliases
BDBM43416 (preferred) N-[1-(1-adamantyl)ethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide (source_name) BDBM43416 (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:BDBM43416 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43416 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID4811966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002209/BDB002209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002209/BDB002209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002209/BDB002209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002209/BDB002209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002209/BDB002209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43416 EC50 1550 nM Low DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43416 EC50 1480 nM Low DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43416 EC50 41600 nM Low DOI: 10.7270/Q2KW5DG0 1