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(2R)-2-methyl-9-(2-

E3L016254
Internal ID: BDB016254
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016254/BDB016254.sdf
Basic Properties
Compound ID
E3L016254
Internal ID
BDB016254
Molecular formula
C15H19NO2Si
Molecular weight
273.408000
Exact mass
273.118505
XLogP
3.0250
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 2076.00000000 nM
1 activity record(s) imported
InChIKey
VXZTZRBXFAFJLV-LLVKDONJSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(C#C[Si](C)(C)C)c2O1
Aliases
BDBM349329 (preferred) (2R)-2-methyl-9-(2- (source_name) BDBM349329 (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:BDBM349329 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349329 Open - 10.7270/Q2GM89FR
PubChem CID139208474 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[Si](C)(C)C)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016254/BDB016254.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016254/BDB016254.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016254/BDB016254.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016254/BDB016254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016254/BDB016254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349329 IC50 2076 nM Low DOI: 10.7270/Q2GM89FR 1