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BDBM220222

E3L010063
Internal ID: BDB010063
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010063/BDB010063.sdf
Basic Properties
Compound ID
E3L010063
Internal ID
BDB010063
Molecular formula
C29H23ClF3N5O2
Molecular weight
565.983000
Exact mass
565.149237
XLogP
7.3935
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 6973.00000000 nM
1 activity record(s) imported
InChIKey
XUSWVKUHSOQWBS-KRWDZBQOSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@@H](C)c4cccc(Cl)c4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM220222 (preferred) 6-{[1s)-1-(3-Chlorophenyl)ethyl] amino}-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM220222 (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:BDBM220222 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220222 Open - 10.7270/Q2RF5X1F
PubChem CID90318335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@@H](C)c4cccc(Cl)c4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010063/BDB010063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010063/BDB010063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010063/BDB010063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010063/BDB010063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010063/BDB010063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220222 IC50 6973 nM Low DOI: 10.7270/Q2RF5X1F 1