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BDBM161802

E3L007188
Internal ID: BDB007188
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007188/BDB007188.sdf
Basic Properties
Compound ID
E3L007188
Internal ID
BDB007188
Molecular formula
C31H31ClN4O
Molecular weight
511.069000
Exact mass
510.218639
XLogP
6.8704
TPSA
48.4700
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 82.00000000 nM
2 activity record(s) imported
InChIKey
PCLOGHHCVDXJJD-UHFFFAOYSA-N
SMILES
CC(C)Nc1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2
Aliases
BDBM161802 (preferred) 1-(4-Chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one (source_name) BDBM161802 (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:BDBM161802 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161802 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161802 Open - 10.7270/Q2DV1HMM
PubChem CID58438064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1ccc2c(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/BDB007188/BDB007188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007188/BDB007188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007188/BDB007188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007188/BDB007188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007188/BDB007188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161802 IC50 82 nM High DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161802 IC50 60150 nM Low DOI: 10.7270/Q2DV1HMM 1