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BDBM222717

E3L010293
Internal ID: BDB010293
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010293/BDB010293.sdf
Basic Properties
Compound ID
E3L010293
Internal ID
BDB010293
Molecular formula
C29H46N6O2
Molecular weight
510.727000
Exact mass
510.368225
XLogP
6.3563
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1.81700000 nM
1 activity record(s) imported
InChIKey
FLEHUWSFTUCFDW-VCJJEUFXSA-N
SMILES
CC(C)CC1CCCCN1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM222717 (preferred) BDBM222717 (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:BDBM222717 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222717 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC1CCCCN1c1nc2nc(C(=O)O)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/BDB010293/BDB010293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010293/BDB010293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010293/BDB010293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010293/BDB010293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010293/BDB010293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM222717 IC50 1.817 nM Very high DOI: 10.7270/Q2RF5X1F 1