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BDBM161694

E3L007172
Internal ID: BDB007172
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007172/BDB007172.sdf
Basic Properties
Compound ID
E3L007172
Internal ID
BDB007172
Molecular formula
C29H33ClN2O4
Molecular weight
509.046000
Exact mass
508.212885
XLogP
5.7629
TPSA
62.2400
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 723.00000000 nM
1 activity record(s) imported
InChIKey
JIQILQRONOEITE-QHSQBYJISA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CO
Aliases
BDBM161694 (preferred) 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM161694 (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:BDBM161694 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161694 Open - 10.7270/Q2DV1HMM
PubChem CID53262651 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)cc1CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007172/BDB007172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007172/BDB007172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007172/BDB007172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007172/BDB007172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007172/BDB007172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161694 IC50 723 nM Moderate DOI: 10.7270/Q2DV1HMM 1