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BDBM220229

E3L010067
Internal ID: BDB010067
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010067/BDB010067.sdf
Basic Properties
Compound ID
E3L010067
Internal ID
BDB010067
Molecular formula
C29H24F3N5O2
Molecular weight
531.538000
Exact mass
531.188210
XLogP
6.7401
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1488.00000000 nM
1 activity record(s) imported
InChIKey
NWSFFLBCCNYRIT-GOSISDBHSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)c4ccccc4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM220229 (preferred) 8-(3-Methylphenyl)-6-{[(1r)-1-phenylethyl]amino}-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM220229 (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:BDBM220229 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220229 Open - 10.7270/Q2RF5X1F
PubChem CID90325447 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)c4ccccc4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010067/BDB010067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010067/BDB010067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010067/BDB010067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010067/BDB010067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010067/BDB010067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220229 IC50 1488 nM Low DOI: 10.7270/Q2RF5X1F 1