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BDBM224242

E3L010669
Internal ID: BDB010669
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010669/BDB010669.sdf
Basic Properties
Compound ID
E3L010669
Internal ID
BDB010669
Molecular formula
C37H37ClN8O4
Molecular weight
693.208000
Exact mass
692.262629
XLogP
6.8682
TPSA
137.0800
HBA / HBD
10 / 1
Rotatable bonds
9
Heavy atoms / rings
50 / 8
Activity summary
IC50 unknown 3.65000000 nM
1 activity record(s) imported
InChIKey
MDBGNLQFZFAZAQ-MOMDTQCHSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cc(Cl)cnc4OCc4ccccc4)c32)CC1
Aliases
BDBM224242 (preferred) BDBM224242 (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:BDBM224242 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224242 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cc(Cl)cnc4OCc4ccccc4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010669/BDB010669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010669/BDB010669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010669/BDB010669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010669/BDB010669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010669/BDB010669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224242 IC50 3.65 nM Very high DOI: 10.7270/Q2RF5X1F 1