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BDBM50449921

E3L056687
Internal ID: BDB056687
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056687/BDB056687.sdf
Basic Properties
Compound ID
E3L056687
Internal ID
BDB056687
Molecular formula
C43H45Cl2N5O5
Molecular weight
782.769000
Exact mass
781.279775
XLogP
9.2237
TPSA
123.5700
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
55 / 6
Activity summary
Ki unknown 2650.00000000 nM
1 activity record(s) imported
InChIKey
LJISYFKMGCFALW-ODCIPOBUSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)Nc2ccc(/C=C/C(=O)NO)cc2)CC1
Aliases
BDBM50449921 (preferred) BDBM50449921 (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:BDBM50449921 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50449921 Open - 10.1021/acs.jmedchem.8b00664 PMID: 30045621
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)Nc2ccc(/C=C/C(=O)NO)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056687/BDB056687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056687/BDB056687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056687/BDB056687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056687/BDB056687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056687/BDB056687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50449921 Ki 2650 nM Low DOI: 10.1021/acs.jmedchem.8b00664
PMID: 30045621 		1