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BDBM50515646

E3L058739
Internal ID: BDB058739
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058739/BDB058739.sdf
Basic Properties
Compound ID
E3L058739
Internal ID
BDB058739
Molecular formula
C32H34BrClN4O4
Molecular weight
654.005000
Exact mass
652.145195
XLogP
6.9870
TPSA
103.5300
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
42 / 4
Activity summary
Ki unknown 6600.00000000 nM
1 activity record(s) imported
InChIKey
CMKXDEWFJXQZDF-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(NCc2ccc(Br)cc2)cc1
Aliases
BDBM50515646 (preferred) ethyl 3-[1-[[4-[(4-bromophenyl)methylamino]phenyl]methyl-formylamino]-2-(tert-butylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (source_name) BDBM50515646 (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:BDBM50515646 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515646 Open - 10.1016/j.ejmech.2019.111588 PMID: 31421630
PubChem CID155566162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(NCc2ccc(Br)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058739/BDB058739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058739/BDB058739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058739/BDB058739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058739/BDB058739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058739/BDB058739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50515646 Ki 6600 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1