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BDBM223605

E3L010324
Internal ID: BDB010324
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010324/BDB010324.sdf
Basic Properties
Compound ID
E3L010324
Internal ID
BDB010324
Molecular formula
C32H44N6O3
Molecular weight
560.743000
Exact mass
560.347489
XLogP
6.6915
TPSA
105.4000
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 2.25600000 nM
1 activity record(s) imported
InChIKey
NMNBDEIMZIXVFE-LLNWNZGGSA-N
SMILES
COc1cccc(C2CCCCN2c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1
Aliases
BDBM223605 (preferred) BDBM223605 (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:BDBM223605 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223605 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C2CCCCN2c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010324/BDB010324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010324/BDB010324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010324/BDB010324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010324/BDB010324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010324/BDB010324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223605 IC50 2.256 nM Very high DOI: 10.7270/Q2RF5X1F 1