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BDBM212801

E3L008688
Internal ID: BDB008688
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008688/BDB008688.sdf
Basic Properties
Compound ID
E3L008688
Internal ID
BDB008688
Molecular formula
C31H34F3N5O4
Molecular weight
597.638000
Exact mass
597.256289
XLogP
6.9652
TPSA
111.3900
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
XHCPQFZTCNWDFJ-GOSISDBHSA-N
SMILES
COCOc1ccc(C(C)C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM212801 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[2-(methoxymethoxy)-5-(1-methylethyl)phenyl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM212801 (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:BDBM212801 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212801 Open - 10.7270/Q2RF5X1F
PubChem CID77847632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCOc1ccc(C(C)C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008688/BDB008688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008688/BDB008688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008688/BDB008688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008688/BDB008688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008688/BDB008688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212801 IC50 54 nM High DOI: 10.7270/Q2RF5X1F 1