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BDBM161689

E3L007171
Internal ID: BDB007171
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007171/BDB007171.sdf
Basic Properties
Compound ID
E3L007171
Internal ID
BDB007171
Molecular formula
C29H32ClN3O4
Molecular weight
522.045000
Exact mass
521.208134
XLogP
5.3695
TPSA
85.1000
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 70258.00000000 nM
1 activity record(s) imported
InChIKey
YXFUXFRGJVZDGR-WPUOIDIFSA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1C(N)=O
Aliases
BDBM161689 (preferred) 2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorobenzamide (source_name) BDBM161689 (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:BDBM161689 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161689 Open - 10.7270/Q2DV1HMM
PubChem CID58437689 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)cc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007171/BDB007171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007171/BDB007171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007171/BDB007171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007171/BDB007171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007171/BDB007171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161689 IC50 70258 nM Low DOI: 10.7270/Q2DV1HMM 1