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BDBM50515621

E3L058714
Internal ID: BDB058714
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058714/BDB058714.sdf
Basic Properties
Compound ID
E3L058714
Internal ID
BDB058714
Molecular formula
C31H32ClN3O6
Molecular weight
578.065000
Exact mass
577.197963
XLogP
5.7215
TPSA
120.9600
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
41 / 4
Activity summary
Ki unknown 500.00000000 nM
2 activity record(s) imported
InChIKey
PNXNUCBDUGINPJ-UHFFFAOYSA-N
SMILES
COc1cccc(COc2ccc(CN(C=O)C(C(=O)NC(C)(C)C)c3c(C(=O)O)[nH]c4cc(Cl)ccc34)cc2)c1
Aliases
BDBM50515621 (preferred) 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM50515621 (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:BDBM50515621 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50515621 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515621 Open - 10.1016/j.ejmech.2019.111588 PMID: 31421630
PubChem CID155523298 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(COc2ccc(CN(C=O)C(C(=O)NC(C)(C)C)c3c(C(=O)O)[nH]c4cc(Cl)ccc34)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058714/BDB058714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058714/BDB058714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058714/BDB058714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058714/BDB058714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058714/BDB058714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50515621 Ki 500 nM Moderate DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50515621 Ki 5740 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1