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BDBM223741

E3L010433
Internal ID: BDB010433
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010433/BDB010433.sdf
Basic Properties
Compound ID
E3L010433
Internal ID
BDB010433
Molecular formula
C29H30F3N9
Molecular weight
561.616000
Exact mass
561.257627
XLogP
6.4644
TPSA
110.0900
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 535.00000000 nM
1 activity record(s) imported
InChIKey
QAFZSXXBWUTEHY-QGZVFWFLSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(-c4cnn[nH]4)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM223741 (preferred) N-[(1R)-1-cyclobutylethyl]-8-(4-propan-2-yl-2-pyridinyl)-2-(2H-triazol-4-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (source_name) BDBM223741 (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:BDBM223741 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223741 Open - 10.7270/Q2RF5X1F
PubChem CID90325090 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(-c4cnn[nH]4)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/BDB010433/BDB010433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010433/BDB010433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010433/BDB010433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010433/BDB010433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010433/BDB010433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223741 IC50 535 nM Moderate DOI: 10.7270/Q2RF5X1F 1