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tert-butyl N-methyl-

E3L016365
Internal ID: BDB016365
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016365/BDB016365.sdf
Basic Properties
Compound ID
E3L016365
Internal ID
BDB016365
Molecular formula
C22H27N3O3
Molecular weight
381.476000
Exact mass
381.205242
XLogP
4.8675
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
NTGDNGLXKNRQDL-CQSZACIVSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)c2N1
Aliases
BDBM349443 (preferred) tert-butyl N-methyl- (source_name) BDBM349443 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM349443 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349443 Open - 10.7270/Q2GM89FR
PubChem CID121278159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N(C)C(=O)OC(C)(C)C)cc3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016365/BDB016365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016365/BDB016365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016365/BDB016365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016365/BDB016365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016365/BDB016365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349443 IC50 275 nM Moderate DOI: 10.7270/Q2GM89FR 1