< Back to small molecule database

BDBM50180862

E3L047729
Internal ID: BDB047729
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047729/BDB047729.sdf
Basic Properties
Compound ID
E3L047729
Internal ID
BDB047729
Molecular formula
C33H35N3O5
Molecular weight
553.659000
Exact mass
553.257671
XLogP
4.8391
TPSA
117.3600
HBA / HBD
5 / 3
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
TXTXUJCZFZSISJ-SVBPBHIXSA-N
SMILES
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
Aliases
BDBM50180862 (preferred) ethyl (2S)-2-[[(2S)-4-methyl-2-[[2-oxo-2-(2-phenyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate (source_name) BDBM50180862 (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:BDBM50180862 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50180862 Open - 10.1021/acs.jmedchem.5b01767 PMID: 27050782
PubChem CID127051540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047729/BDB047729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047729/BDB047729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047729/BDB047729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047729/BDB047729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047729/BDB047729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50180862 IC50 12 nM High DOI: 10.1021/acs.jmedchem.5b01767
PMID: 27050782 		1