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BDBM212834

E3L008705
Internal ID: BDB008705
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008705/BDB008705.sdf
Basic Properties
Compound ID
E3L008705
Internal ID
BDB008705
Molecular formula
C29H27F3N8O2
Molecular weight
576.583000
Exact mass
576.220907
XLogP
5.7482
TPSA
123.6400
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 2265.00000000 nM
1 activity record(s) imported
InChIKey
MJXMZQDFZJFCIO-QGZVFWFLSA-N
SMILES
Cc1ccn(-c2ccnc(-c3nc4nc(C(=O)O)nc(N[C@H](C)C5CCC5)c4n3Cc3ccc(C(F)(F)F)cc3)c2)n1
Aliases
BDBM212834 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[4-(3-methyl-1h-pyrazol-1-yl)pyridin-2-yl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM212834 (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:BDBM212834 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212834 Open - 10.7270/Q2RF5X1F
PubChem CID77846543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccn(-c2ccnc(-c3nc4nc(C(=O)O)nc(N[C@H](C)C5CCC5)c4n3Cc3ccc(C(F)(F)F)cc3)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008705/BDB008705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008705/BDB008705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008705/BDB008705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008705/BDB008705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008705/BDB008705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212834 IC50 2265 nM Low DOI: 10.7270/Q2RF5X1F 1