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BDBM224038

E3L010479
Internal ID: BDB010479
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010479/BDB010479.sdf
Basic Properties
Compound ID
E3L010479
Internal ID
BDB010479
Molecular formula
C36H51N7O3
Molecular weight
629.850000
Exact mass
629.405338
XLogP
6.3780
TPSA
108.6400
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 96.00000000 nM
1 activity record(s) imported
InChIKey
DCPXBYIIAIBMNP-XUZSMEQTSA-N
SMILES
C[C@@H](Nc1nc(N2CC(C(=O)O)C(C)(C)C2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM224038 (preferred) BDBM224038 (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:BDBM224038 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224038 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(N2CC(C(=O)O)C(C)(C)C2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010479/BDB010479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010479/BDB010479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010479/BDB010479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010479/BDB010479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010479/BDB010479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224038 IC50 96 nM High DOI: 10.7270/Q2RF5X1F 1