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tert-butyl 3-[(2R)-2-methyl-4-

E3L016269
Internal ID: BDB016269
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016269/BDB016269.sdf
Basic Properties
Compound ID
E3L016269
Internal ID
BDB016269
Molecular formula
C23H24N2O4
Molecular weight
392.455000
Exact mass
392.173607
XLogP
5.2010
TPSA
69.5600
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 412.00000000 nM
1 activity record(s) imported
InChIKey
AMEWNPKRMABAAH-CQSZACIVSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cn(C(=O)OC(C)(C)C)c4ccccc34)c2O1
Aliases
BDBM349344 (preferred) tert-butyl 3-[(2R)-2-methyl-4- (source_name) BDBM349344 (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:BDBM349344 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349344 Open - 10.7270/Q2GM89FR
PubChem CID121278112 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cn(C(=O)OC(C)(C)C)c4ccccc34)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016269/BDB016269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016269/BDB016269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016269/BDB016269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016269/BDB016269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016269/BDB016269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349344 IC50 412 nM Moderate DOI: 10.7270/Q2GM89FR 1