< Back to small molecule database

BDBM162068

E3L007239
Internal ID: BDB007239
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007239/BDB007239.sdf
Basic Properties
Compound ID
E3L007239
Internal ID
BDB007239
Molecular formula
C37H41ClN4O5
Molecular weight
657.211000
Exact mass
656.276548
XLogP
7.2275
TPSA
97.1400
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 4.90000000 nM
2 activity record(s) imported
InChIKey
OIRZEYYFCUVARK-BXKNEMSHSA-N
SMILES
COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](NC(=O)c4cocn4)CC3)cc1)C(=O)C2
Aliases
BDBM162068 (preferred) BDBM162068 (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:BDBM162068 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM162068 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162068 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](NC(=O)c4cocn4)CC3)cc1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007239/BDB007239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007239/BDB007239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007239/BDB007239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007239/BDB007239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007239/BDB007239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162068 IC50 4.9 nM Very high DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM162068 IC50 22750 nM Low DOI: 10.7270/Q2DV1HMM 1