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BDBM218522

E3L010008
Internal ID: BDB010008
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010008/BDB010008.sdf
Basic Properties
Compound ID
E3L010008
Internal ID
BDB010008
Molecular formula
C29H31ClN6O4
Molecular weight
563.058000
Exact mass
562.209531
XLogP
4.9269
TPSA
131.2600
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 487.00000000 nM
1 activity record(s) imported
InChIKey
MBDUBWZNUGPXSI-QGZVFWFLSA-N
SMILES
CNC(=O)CCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(Cl)cc1
Aliases
BDBM218522 (preferred) (r)-7-(4-Chlorobenzyl)-6-((1-cyclopropylethyl) amino)-8-(5-methyl-2-(3-(methylamino)-3-oxopropoxy)phenyl)-7h-purine-2-carboxylic acid (source_name) BDBM218522 (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:BDBM218522 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218522 Open - 10.7270/Q2RF5X1F
PubChem CID90325591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010008/BDB010008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010008/BDB010008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010008/BDB010008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010008/BDB010008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010008/BDB010008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218522 IC50 487 nM Moderate DOI: 10.7270/Q2RF5X1F 1