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BDBM161874

E3L007202
Internal ID: BDB007202
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007202/BDB007202.sdf
Basic Properties
Compound ID
E3L007202
Internal ID
BDB007202
Molecular formula
C33H40ClN3O3
Molecular weight
562.154000
Exact mass
561.275820
XLogP
6.6404
TPSA
54.0400
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 4.70000000 nM
2 activity record(s) imported
InChIKey
RMGSYAJRAGOIFI-PPFXIRLKSA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCCNC3)cc1)C2c1ccc(Cl)cc1
Aliases
BDBM161874 (preferred) 7-((R)-sec-Butoxy)-1-(4-chloro-phenyl)-6-methoxy-2-[4-(methyl-piperidin-3-ylmethyl-amino)-phenyl]-1,4-dihydro-2H-isoquinolin-3-one (source_name) BDBM161874 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161874 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161874 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161874 Open - 10.7270/Q2DV1HMM
PubChem CID58438004 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)CC3CCCNC3)cc1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007202/BDB007202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007202/BDB007202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007202/BDB007202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007202/BDB007202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007202/BDB007202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161874 IC50 4.7 nM Very high DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161874 IC50 6010 nM Low DOI: 10.7270/Q2DV1HMM 1