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BDBM50180869

E3L047736
Internal ID: BDB047736
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047736/BDB047736.sdf
Basic Properties
Compound ID
E3L047736
Internal ID
BDB047736
Molecular formula
C32H34N4O4
Molecular weight
538.648000
Exact mass
538.258006
XLogP
4.0220
TPSA
120.1600
HBA / HBD
4 / 4
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 9.80000000 nM
1 activity record(s) imported
InChIKey
NUROBXGZWIJWJT-OICBGKIFSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)NC
Aliases
BDBM50180869 (preferred) (2S,3S)-N,3-dimethyl-2-[[(2S)-2-[[2-oxo-2-(2-phenyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]pentanamide (source_name) BDBM50180869 (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:BDBM50180869 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50180869 Open - 10.1021/acs.jmedchem.5b01767 PMID: 27050782
PubChem CID127050968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)NC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047736/BDB047736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047736/BDB047736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047736/BDB047736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047736/BDB047736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047736/BDB047736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50180869 IC50 9.8 nM Very high DOI: 10.1021/acs.jmedchem.5b01767
PMID: 27050782 		1