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BDBM221797

E3L010212
Internal ID: BDB010212
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010212/BDB010212.sdf
Basic Properties
Compound ID
E3L010212
Internal ID
BDB010212
Molecular formula
C29H36F3N9O2
Molecular weight
599.662000
Exact mass
599.294406
XLogP
4.6152
TPSA
121.0000
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
TVVUEYBBSNWDQR-WPUOIDIFSA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N(C)CC3(C)CCN(C)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221797 (preferred) BDBM221797 (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:BDBM221797 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221797 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N(C)CC3(C)CCN(C)C3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010212/BDB010212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010212/BDB010212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010212/BDB010212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010212/BDB010212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010212/BDB010212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221797 IC50 71 nM High DOI: 10.7270/Q2RF5X1F 1