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BDBM223748

E3L010440
Internal ID: BDB010440
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010440/BDB010440.sdf
Basic Properties
Compound ID
E3L010440
Internal ID
BDB010440
Molecular formula
C30H40F3N7O
Molecular weight
571.692000
Exact mass
571.324644
XLogP
6.6170
TPSA
97.6200
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
RUNFCNCXSPUBIA-VAMGGRTRSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(CNC(=O)C(F)(F)F)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1
Aliases
BDBM223748 (preferred) BDBM223748 (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:BDBM223748 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223748 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(CNC(=O)C(F)(F)F)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/BDB010440/BDB010440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010440/BDB010440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010440/BDB010440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010440/BDB010440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010440/BDB010440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223748 IC50 30 nM High DOI: 10.7270/Q2RF5X1F 1