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BDBM50327208

E3L052688
Internal ID: BDB052688
Activity data available Local docking-ready structure
Dock with O15151
Structure
/e3_file/ligand_db/generated/BDB052688/BDB052688.sdf
Basic Properties
Compound ID
E3L052688
Internal ID
BDB052688
Molecular formula
C42H61N9O6
Molecular weight
788.007000
Exact mass
787.474481
XLogP
3.4130
TPSA
226.1300
HBA / HBD
7 / 7
Rotatable bonds
18
Heavy atoms / rings
57 / 4
Activity summary
IC50 unknown 192000.00000000 nM
1 activity record(s) imported
InChIKey
HRJBSSCGNCFNQV-BBACVFHCSA-N
SMILES
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
Aliases
BDBM50327208 (preferred) BDBM50327208 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50327208 medium
; target=Protein Mdm4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327208 Open - 10.1016/j.bmc.2010.06.053 PMID: 20638853
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052688/BDB052688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052688/BDB052688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052688/BDB052688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052688/BDB052688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052688/BDB052688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50327208 IC50 192000 nM Low DOI: 10.1016/j.bmc.2010.06.053
PMID: 20638853 		1