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BDBM162074

E3L007245
Internal ID: BDB007245
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007245/BDB007245.sdf
Basic Properties
Compound ID
E3L007245
Internal ID
BDB007245
Molecular formula
C37H43ClN4O5
Molecular weight
659.227000
Exact mass
658.292198
XLogP
5.7679
TPSA
91.4200
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 6.30000000 nM
2 activity record(s) imported
InChIKey
FEHXUXUSVXBRGS-HXNRPOFDSA-N
SMILES
COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CC(=O)NCC4=O)CC3)cc1)C(=O)C2
Aliases
BDBM162074 (preferred) BDBM162074 (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:BDBM162074 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM162074 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162074 Open - 10.7270/Q2DV1HMM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CC(=O)NCC4=O)CC3)cc1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007245/BDB007245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007245/BDB007245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007245/BDB007245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007245/BDB007245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007245/BDB007245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162074 IC50 6.3 nM Very high DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM162074 IC50 7050 nM Low DOI: 10.7270/Q2DV1HMM 1