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BDBM135457

E3L005937
Internal ID: BDB005937
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005937/BDB005937.sdf
Basic Properties
Compound ID
E3L005937
Internal ID
BDB005937
Molecular formula
C32H40N6O4
Molecular weight
572.710000
Exact mass
572.311104
XLogP
5.7462
TPSA
111.3000
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 28.00000000 nM
2 activity record(s) imported
InChIKey
ZDCGAFWPICMALP-LFAJDQHLSA-N
SMILES
CC(Oc1nc(-c2noc(=O)[nH]2)cc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM135457 (preferred) BDBM135457 (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:BDBM135457 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135457 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Oc1nc(-c2noc(=O)[nH]2)cc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005937/BDB005937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005937/BDB005937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005937/BDB005937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005937/BDB005937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005937/BDB005937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135457 IC50 28 nM High DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135457 IC50 28 nM High DOI: 10.7270/Q28G8JDZ 1