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BDBM161814

E3L007191
Internal ID: BDB007191
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007191/BDB007191.sdf
Basic Properties
Compound ID
E3L007191
Internal ID
BDB007191
Molecular formula
C35H40ClN5O
Molecular weight
582.192000
Exact mass
581.292139
XLogP
6.8265
TPSA
42.9200
HBA / HBD
5 / 0
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 154.00000000 nM
2 activity record(s) imported
InChIKey
VVDDORQGXUJPER-UHFFFAOYSA-N
SMILES
CC(C)N(CCN(C)C)c1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2
Aliases
BDBM161814 (preferred) 1-(4-Chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (source_name) BDBM161814 (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:BDBM161814 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161814 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161814 Open - 10.7270/Q2DV1HMM
PubChem CID58437617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(CCN(C)C)c1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007191/BDB007191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007191/BDB007191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007191/BDB007191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007191/BDB007191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007191/BDB007191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161814 IC50 154 nM Moderate DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161814 IC50 11380 nM Low DOI: 10.7270/Q2DV1HMM 1