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BDBM50515631

E3L058724
Internal ID: BDB058724
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058724/BDB058724.sdf
Basic Properties
Compound ID
E3L058724
Internal ID
BDB058724
Molecular formula
C36H41BrClN5O5
Molecular weight
739.111000
Exact mass
737.197959
XLogP
5.8392
TPSA
116.0000
HBA / HBD
6 / 3
Rotatable bonds
13
Heavy atoms / rings
48 / 5
Activity summary
Ki unknown 8190.00000000 nM
1 activity record(s) imported
InChIKey
QTVLYWNOEMLZCU-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(c1c(C(=O)NCCN2CCOCC2)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2Br)cc1
Aliases
BDBM50515631 (preferred) 3-[1-[[4-[(2-bromophenyl)methoxy]phenyl]methyl-formylamino]-2-(tert-butylamino)-2-oxoethyl]-6-chloro-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide (source_name) BDBM50515631 (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:BDBM50515631 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515631 Open - 10.1016/j.ejmech.2019.111588 PMID: 31421630
PubChem CID155563099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)C(c1c(C(=O)NCCN2CCOCC2)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058724/BDB058724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058724/BDB058724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058724/BDB058724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058724/BDB058724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058724/BDB058724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50515631 Ki 8190 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1