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N-tert-butyl-2-[2-(4-

E3L016246
Internal ID: BDB016246
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016246/BDB016246.sdf
Basic Properties
Compound ID
E3L016246
Internal ID
BDB016246
Molecular formula
C22H27N3O3S
Molecular weight
413.543000
Exact mass
413.177313
XLogP
4.0764
TPSA
87.3000
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
IC50 < 480.00000000 nM
1 activity record(s) imported
InChIKey
YKHWVCYRGLBQRP-RDRICISKSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3S(=O)(=O)NC(C)(C)C)c2N1
Aliases
BDBM349318 (preferred) N-tert-butyl-2-[2-(4- (source_name) BDBM349318 (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:BDBM349318 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349318 Open - 10.7270/Q2GM89FR
PubChem CID121278074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3S(=O)(=O)NC(C)(C)C)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016246/BDB016246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016246/BDB016246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016246/BDB016246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016246/BDB016246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016246/BDB016246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349318 IC50 <480 nM Uncertain DOI: 10.7270/Q2GM89FR 1