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BDBM224126

E3L010561
Internal ID: BDB010561
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010561/BDB010561.sdf
Basic Properties
Compound ID
E3L010561
Internal ID
BDB010561
Molecular formula
C26H30ClN7O4
Molecular weight
540.024000
Exact mass
539.204780
XLogP
3.5138
TPSA
135.1900
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
NUBVCOWGBQEMDQ-GPMSIDNRSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3CO)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1
Aliases
BDBM224126 (preferred) BDBM224126 (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:BDBM224126 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224126 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]3CO)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010561/BDB010561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010561/BDB010561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010561/BDB010561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010561/BDB010561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010561/BDB010561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224126 IC50 48 nM High DOI: 10.7270/Q2RF5X1F 1