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BDBM50515645

E3L058738
Internal ID: BDB058738
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058738/BDB058738.sdf
Basic Properties
Compound ID
E3L058738
Internal ID
BDB058738
Molecular formula
C30H29BrClN3O5
Molecular weight
626.935000
Exact mass
625.097911
XLogP
6.4754
TPSA
111.7300
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
Ki unknown 390.00000000 nM
2 activity record(s) imported
InChIKey
DUSPZYIRSWEGJH-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Br)cc2)cc1
Aliases
BDBM50515645 (preferred) 3-[1-[[4-[(4-bromophenyl)methoxy]phenyl]methyl-formylamino]-2-(tert-butylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM50515645 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50515645 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50515645 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515645 Open - 10.1016/j.ejmech.2019.111588 PMID: 31421630
PubChem CID155541655 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)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Br)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058738/BDB058738.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058738/BDB058738.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058738/BDB058738.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058738/BDB058738.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058738/BDB058738.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50515645 Ki 390 nM Moderate DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50515645 Ki 6010 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1