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BDBM161817

E3L007192
Internal ID: BDB007192
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007192/BDB007192.sdf
Basic Properties
Compound ID
E3L007192
Internal ID
BDB007192
Molecular formula
C35H38ClN5O2
Molecular weight
596.175000
Exact mass
595.271403
XLogP
6.4010
TPSA
68.7800
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
LWFLQMUHUMIQJZ-UHFFFAOYSA-N
SMILES
CC(=O)NCCN(c1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2)C(C)C
Aliases
BDBM161817 (preferred) N-[2-[[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]-propan-2-ylamino]ethyl]acetamide (source_name) BDBM161817 (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:BDBM161817 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161817 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161817 Open - 10.7270/Q2DV1HMM
PubChem CID67391326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCN(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/BDB007192/BDB007192.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007192/BDB007192.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007192/BDB007192.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007192/BDB007192.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007192/BDB007192.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161817 IC50 120 nM Moderate DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161817 IC50 8130 nM Low DOI: 10.7270/Q2DV1HMM 1