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BDBM50180865

E3L047732
Internal ID: BDB047732
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047732/BDB047732.sdf
Basic Properties
Compound ID
E3L047732
Internal ID
BDB047732
Molecular formula
C29H35N3O5
Molecular weight
505.615000
Exact mass
505.257671
XLogP
4.2524
TPSA
117.3600
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
DSKXIRKCUGRZJR-MQQADFIWSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC
Aliases
BDBM50180865 (preferred) methyl (2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-2-(2-phenyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]pentanoate (source_name) BDBM50180865 (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:BDBM50180865 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50180865 Open - 10.1021/acs.jmedchem.5b01767 PMID: 27050782
PubChem CID127051543 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(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047732/BDB047732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047732/BDB047732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047732/BDB047732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047732/BDB047732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047732/BDB047732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50180865 IC50 12 nM High DOI: 10.1021/acs.jmedchem.5b01767
PMID: 27050782 		1