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BDBM224282

E3L010707
Internal ID: BDB010707
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010707/BDB010707.sdf
Basic Properties
Compound ID
E3L010707
Internal ID
BDB010707
Molecular formula
C29H40N6O2
Molecular weight
504.679000
Exact mass
504.321275
XLogP
6.5268
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 59.00000000 nM
1 activity record(s) imported
InChIKey
FTLCEXFMAXGSIS-GOSISDBHSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)(C)CC2)c1
Aliases
BDBM224282 (preferred) (r)-6-((1-Cyclobutylethyl)amino)-7-((4,4-dimethylcyclohexyl)methyl)-8-(4-isopropylpyridin-2-yl)-7h-purine-2-carboxylic acid (source_name) BDBM224282 (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:BDBM224282 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224282 Open - 10.7270/Q2RF5X1F
PubChem CID90317777 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)(C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010707/BDB010707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010707/BDB010707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010707/BDB010707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010707/BDB010707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010707/BDB010707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224282 IC50 59 nM High DOI: 10.7270/Q2RF5X1F 1