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BDBM162139

E3L007261
Internal ID: BDB007261
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007261/BDB007261.sdf
Basic Properties
Compound ID
E3L007261
Internal ID
BDB007261
Molecular formula
C35H44ClN5O4
Molecular weight
634.221000
Exact mass
633.308183
XLogP
5.5401
TPSA
96.0300
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 7.70000000 nM
2 activity record(s) imported
InChIKey
XOJSJNMPMVGIEX-TWCVDLNQSA-N
SMILES
CNC(=O)CN[C@H]1CC[C@H](CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1
Aliases
BDBM162139 (preferred) BDBM162139 (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:BDBM162139 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM162139 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162139 Open - 10.7270/Q2DV1HMM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CN[C@H]1CC[C@H](CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007261/BDB007261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007261/BDB007261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007261/BDB007261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007261/BDB007261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007261/BDB007261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162139 IC50 7.7 nM Very high DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM162139 IC50 8340 nM Low DOI: 10.7270/Q2DV1HMM 1