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BDBM161955

E3L007219
Internal ID: BDB007219
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007219/BDB007219.sdf
Basic Properties
Compound ID
E3L007219
Internal ID
BDB007219
Molecular formula
C37H48ClN3O3
Molecular weight
618.262000
Exact mass
617.338420
XLogP
8.0702
TPSA
45.2500
HBA / HBD
5 / 0
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 203.00000000 nM
2 activity record(s) imported
InChIKey
BGCDTIWRARQPOE-XHNXYWIKSA-N
SMILES
CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C)[C@H]3CC[C@@H](N(C)C)CC3)cc1)C2c1ccc(Cl)cc1
Aliases
BDBM161955 (preferred) BDBM161955 (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:BDBM161955 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM161955 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161955 Open - 10.7270/Q2DV1HMM
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(C(C)N(C)[C@H]3CC[C@@H](N(C)C)CC3)cc1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007219/BDB007219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007219/BDB007219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007219/BDB007219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007219/BDB007219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007219/BDB007219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM161955 IC50 203 nM Moderate DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM161955 IC50 64380 nM Low DOI: 10.7270/Q2DV1HMM 1