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BDBM223739

E3L010431
Internal ID: BDB010431
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010431/BDB010431.sdf
Basic Properties
Compound ID
E3L010431
Internal ID
BDB010431
Molecular formula
C28H29F3N10
Molecular weight
562.604000
Exact mass
562.252876
XLogP
5.8594
TPSA
122.9800
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 8.34800000 nM
1 activity record(s) imported
InChIKey
GWQGUFHYQLCSBC-MRXNPFEDSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(-c4nnn[nH]4)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM223739 (preferred) N-[(1R)-1-cyclobutylethyl]-8-(4-propan-2-yl-2-pyridinyl)-2-(2H-tetrazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (source_name) BDBM223739 (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:BDBM223739 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223739 Open - 10.7270/Q2RF5X1F
PubChem CID90325282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(-c4nnn[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/BDB010431/BDB010431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010431/BDB010431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010431/BDB010431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010431/BDB010431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010431/BDB010431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223739 IC50 8.348 nM Very high DOI: 10.7270/Q2RF5X1F 1