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BDBM162061

E3L007232
Internal ID: BDB007232
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007232/BDB007232.sdf
Basic Properties
Compound ID
E3L007232
Internal ID
BDB007232
Molecular formula
C36H46ClN3O3
Molecular weight
604.235000
Exact mass
603.322770
XLogP
7.7612
TPSA
45.2500
HBA / HBD
5 / 0
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
XGTLWYWQZIIKPV-GDLCEAIKSA-N
SMILES
CCN(C[C@H]1CC[C@H](N(C)C)CC1)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1
Aliases
BDBM162061 (preferred) BDBM162061 (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:BDBM162061 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM162061 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162061 Open - 10.7270/Q2DV1HMM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C[C@H]1CC[C@H](N(C)C)CC1)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007232/BDB007232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007232/BDB007232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007232/BDB007232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007232/BDB007232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007232/BDB007232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162061 IC50 2.7 nM Very high DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM162061 IC50 2890 nM Low DOI: 10.7270/Q2DV1HMM 1