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BDBM218572

E3L010011
Internal ID: BDB010011
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010011/BDB010011.sdf
Basic Properties
Compound ID
E3L010011
Internal ID
BDB010011
Molecular formula
C29H30N6O4
Molecular weight
526.597000
Exact mass
526.232853
XLogP
4.3915
TPSA
146.1800
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 481.00000000 nM
1 activity record(s) imported
InChIKey
VYPCGHIXKZVEFQ-GOSISDBHSA-N
SMILES
Cc1ccc(OCCCO)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C#N)cc2)c1
Aliases
BDBM218572 (preferred) (r)-7-(4-Cyanobenzyl)-6-((1-cyclopropylethyl)amino)-8-(2-(3-hydroxy-propoxy)-5-methylphenyl)-7h-purine-2-carboxylic acid (source_name) BDBM218572 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM218572 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218572 Open - 10.7270/Q2RF5X1F
PubChem CID90325037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCCCO)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C#N)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010011/BDB010011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010011/BDB010011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010011/BDB010011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010011/BDB010011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010011/BDB010011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218572 IC50 481 nM Moderate DOI: 10.7270/Q2RF5X1F 1