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BDBM220241

E3L010071
Internal ID: BDB010071
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010071/BDB010071.sdf
Basic Properties
Compound ID
E3L010071
Internal ID
BDB010071
Molecular formula
C33H37F3N6O4
Molecular weight
638.691000
Exact mass
638.282838
XLogP
7.0624
TPSA
131.2600
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 2336.00000000 nM
1 activity record(s) imported
InChIKey
AKMVRFHMSUIVRZ-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(NC4CCC(CNC(=O)OC(C)(C)C)CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM220241 (preferred) 6-[4-{[(Tert-butoxycarbonyl)amino] methyl}cyclohexyl) amino]-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM220241 (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:BDBM220241 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220241 Open - 10.7270/Q2RF5X1F
PubChem CID90317725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(NC4CCC(CNC(=O)OC(C)(C)C)CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010071/BDB010071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010071/BDB010071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010071/BDB010071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010071/BDB010071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010071/BDB010071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220241 IC50 2336 nM Low DOI: 10.7270/Q2RF5X1F 1