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BDBM224730

E3L010819
Internal ID: BDB010819
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010819/BDB010819.sdf
Basic Properties
Compound ID
E3L010819
Internal ID
BDB010819
Molecular formula
C29H37N7O3
Molecular weight
531.661000
Exact mass
531.295788
XLogP
5.3322
TPSA
123.7500
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1.50000000 nM
2 activity record(s) imported
InChIKey
BZGCCNWYKVPPSX-UBENBNPVSA-N
SMILES
COC(c1ccccc1)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM224730 (preferred) BDBM224730 (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:BDBM224730 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224730 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(c1ccccc1)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010819/BDB010819.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010819/BDB010819.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010819/BDB010819.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010819/BDB010819.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010819/BDB010819.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224730 IC50 7.7 nM Very high DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224730 IC50 1.5 nM Very high DOI: 10.7270/Q2RF5X1F 1