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BDBM161750

E3L007184
Internal ID: BDB007184
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007184/BDB007184.sdf
Basic Properties
Compound ID
E3L007184
Internal ID
BDB007184
Molecular formula
C33H38ClN3O5
Molecular weight
592.136000
Exact mass
591.249999
XLogP
5.3574
TPSA
71.5500
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 1381.00000000 nM
1 activity record(s) imported
InChIKey
NQDGYXBFKYQRNB-LWMFVPLKSA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OCC(=O)N1CCN(C)CC1)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1
Aliases
BDBM161750 (preferred) 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one (source_name) BDBM161750 (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:BDBM161750 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161750 Open - 10.7270/Q2DV1HMM
PubChem CID58438271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)Oc1cc2c(cc1OCC(=O)N1CCN(C)CC1)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007184/BDB007184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007184/BDB007184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007184/BDB007184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007184/BDB007184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007184/BDB007184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161750 IC50 1381 nM Low DOI: 10.7270/Q2DV1HMM 1