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BDBM222844

E3L010298
Internal ID: BDB010298
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010298/BDB010298.sdf
Basic Properties
Compound ID
E3L010298
Internal ID
BDB010298
Molecular formula
C33H44N8O2
Molecular weight
584.769000
Exact mass
584.358723
XLogP
6.5740
TPSA
117.7600
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 6.33700000 nM
1 activity record(s) imported
InChIKey
IHTRIKSPZZHEJB-XEEGGGNASA-N
SMILES
CC1CCCN(c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)C1c1ccccc1
Aliases
BDBM222844 (preferred) BDBM222844 (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:BDBM222844 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222844 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCCN(c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)C1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010298/BDB010298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010298/BDB010298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010298/BDB010298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010298/BDB010298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010298/BDB010298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM222844 IC50 6.337 nM Very high DOI: 10.7270/Q2RF5X1F 1