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BDBM161696

E3L007174
Internal ID: BDB007174
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007174/BDB007174.sdf
Basic Properties
Compound ID
E3L007174
Internal ID
BDB007174
Molecular formula
C31H36ClN3O4
Molecular weight
550.099000
Exact mass
549.239434
XLogP
5.9067
TPSA
71.1100
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 16759.00000000 nM
1 activity record(s) imported
InChIKey
APSINCLWOMYKMT-MFUYNUFSSA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CNC(C)=O
Aliases
BDBM161696 (preferred) N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide (source_name) BDBM161696 (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:BDBM161696 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161696 Open - 10.7270/Q2DV1HMM
PubChem CID58437631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CNC(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007174/BDB007174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007174/BDB007174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007174/BDB007174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007174/BDB007174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007174/BDB007174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161696 IC50 16759 nM Low DOI: 10.7270/Q2DV1HMM 1