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BDBM161813

E3L007190
Internal ID: BDB007190
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007190/BDB007190.sdf
Basic Properties
Compound ID
E3L007190
Internal ID
BDB007190
Molecular formula
C34H37ClN4O
Molecular weight
553.150000
Exact mass
552.265589
XLogP
7.6749
TPSA
39.6800
HBA / HBD
4 / 0
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 158.00000000 nM
2 activity record(s) imported
InChIKey
CAGZMCSXFPQMPM-UHFFFAOYSA-N
SMILES
CCCN(c1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2)C(C)C
Aliases
BDBM161813 (preferred) 1-(4-Chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[propan-2-yl(propyl)amino]-1,4-dihydroisoquinolin-3-one (source_name) BDBM161813 (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:BDBM161813 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161813 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161813 Open - 10.7270/Q2DV1HMM
PubChem CID58437745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(c1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007190/BDB007190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007190/BDB007190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007190/BDB007190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007190/BDB007190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007190/BDB007190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161813 IC50 158 nM Moderate DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161813 IC50 23720 nM Low DOI: 10.7270/Q2DV1HMM 1