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BDBM212835

E3L008706
Internal ID: BDB008706
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008706/BDB008706.sdf
Basic Properties
Compound ID
E3L008706
Internal ID
BDB008706
Molecular formula
C28H28F4N6O2
Molecular weight
556.564000
Exact mass
556.220987
XLogP
6.5166
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 3.52100000 nM
1 activity record(s) imported
InChIKey
NXFIGTIERRIJCH-OAHLLOKOSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)c(F)c2)c1
Aliases
BDBM212835 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-7-[3-fluoro-4-(trifluoromethyl)benzyl]-8-[4-(1-methylethyl)pyridin-2-yl]-7h-purine-2-carboxylic acid (source_name) BDBM212835 (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:BDBM212835 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212835 Open - 10.7270/Q2RF5X1F
PubChem CID77846628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)c(F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008706/BDB008706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008706/BDB008706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008706/BDB008706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008706/BDB008706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008706/BDB008706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212835 IC50 3.521 nM Very high DOI: 10.7270/Q2RF5X1F 1