< Back to small molecule database

BDBM213102

E3L008709
Internal ID: BDB008709
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008709/BDB008709.sdf
Basic Properties
Compound ID
E3L008709
Internal ID
BDB008709
Molecular formula
C30H29F6N5O3
Molecular weight
621.582000
Exact mass
621.217459
XLogP
7.8811
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 6.24900000 nM
1 activity record(s) imported
InChIKey
MGTLPGNXGJFOQD-MRXNPFEDSA-N
SMILES
CC(C)c1ccc(OC(F)(F)F)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM213102 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[5-(1-methylethyl)-2-(trifluoromethoxy)phenyl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM213102 (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:BDBM213102 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213102 Open - 10.7270/Q2RF5X1F
PubChem CID77846703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(OC(F)(F)F)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008709/BDB008709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008709/BDB008709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008709/BDB008709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008709/BDB008709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008709/BDB008709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213102 IC50 6.249 nM Very high DOI: 10.7270/Q2RF5X1F 1