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BDBM50601467

E3L062392
Internal ID: BDB062392
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB062392/BDB062392.sdf
Basic Properties
Compound ID
E3L062392
Internal ID
BDB062392
Molecular formula
C31H31N3O5
Molecular weight
525.605000
Exact mass
525.226371
XLogP
4.3606
TPSA
128.3600
HBA / HBD
4 / 4
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 202.00000000 nM
1 activity record(s) imported
InChIKey
GHMATVSBVUMZAE-LOSJGSFVSA-N
SMILES
CC(C)C[C@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O
Aliases
BDBM50601467 (preferred) (2R)-2-[[(2S)-4-methyl-2-[[2-oxo-2-(2-phenyl-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (source_name) BDBM50601467 (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:BDBM50601467 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601467 Open - 10.7270/Q2SF316G PMID: 33764065
PubChem CID168270689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062392/BDB062392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062392/BDB062392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062392/BDB062392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062392/BDB062392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062392/BDB062392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50601467 IC50 202 nM Moderate DOI: 10.7270/Q2SF316G
PMID: 33764065 		1