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BDBM212763

E3L008671
Internal ID: BDB008671
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008671/BDB008671.sdf
Basic Properties
Compound ID
E3L008671
Internal ID
BDB008671
Molecular formula
C31H34F3N5O3
Molecular weight
581.639000
Exact mass
581.261375
XLogP
7.3812
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
AXGOIFFAVXPGFH-GOSISDBHSA-N
SMILES
CCOc1ccc(C(C)C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM212763 (preferred) (r)-6-((1-Cyclobutylethyl)amino)-8-(2-ethoxy-5-isopropylphenyl)-7-(4-(trifluoromethyl)benzyl)-7h-purine-2-carboxylic acid (source_name) BDBM212763 (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:BDBM212763 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212763 Open - 10.7270/Q2RF5X1F
PubChem CID77847369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(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/BDB008671/BDB008671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008671/BDB008671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008671/BDB008671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008671/BDB008671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008671/BDB008671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212763 IC50 29 nM High DOI: 10.7270/Q2RF5X1F 1