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BDBM162221

E3L007272
Internal ID: BDB007272
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007272/BDB007272.sdf
Basic Properties
Compound ID
E3L007272
Internal ID
BDB007272
Molecular formula
C37H44ClN5O4
Molecular weight
658.243000
Exact mass
657.308183
XLogP
6.0801
TPSA
78.4500
HBA / HBD
7 / 0
Rotatable bonds
9
Heavy atoms / rings
47 / 7
Activity summary
IC50 unknown 2.10000000 nM
2 activity record(s) imported
InChIKey
VHLWJMNUKMJHDC-JFRGOZQMSA-N
SMILES
COc1cc2c(cc1OC1CCC1)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2
Aliases
BDBM162221 (preferred) BDBM162221 (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:BDBM162221 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM162221 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM162221 Open - 10.7270/Q2DV1HMM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC1CCC1)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007272/BDB007272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007272/BDB007272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007272/BDB007272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007272/BDB007272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007272/BDB007272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM162221 IC50 2.1 nM Very high DOI: 10.7270/Q2DV1HMM 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM162221 IC50 1360 nM Low DOI: 10.7270/Q2DV1HMM 1