< Back to small molecule database

BDBM220271

E3L010091
Internal ID: BDB010091
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010091/BDB010091.sdf
Basic Properties
Compound ID
E3L010091
Internal ID
BDB010091
Molecular formula
C29H30F3N5O3
Molecular weight
553.585000
Exact mass
553.230074
XLogP
6.4221
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1415.00000000 nM
1 activity record(s) imported
InChIKey
RHSHBIMIROHIKP-QRIPLOBPSA-N
SMILES
COc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3(C)C)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM220271 (preferred) 6-{[(1r)-1-(2,2-Dimethylcyclopropyl) ethyl]amino}-8-(2-methoxy-5-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM220271 (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:BDBM220271 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220271 Open - 10.7270/Q2RF5X1F
PubChem CID90325065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3(C)C)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010091/BDB010091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010091/BDB010091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010091/BDB010091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010091/BDB010091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010091/BDB010091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220271 IC50 1415 nM Low DOI: 10.7270/Q2RF5X1F 1