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(2R)-2,7-dimethyl-3,5-

E3L016248
Internal ID: BDB016248
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016248/BDB016248.sdf
Basic Properties
Compound ID
E3L016248
Internal ID
BDB016248
Molecular formula
C11H13NO2
Molecular weight
191.230000
Exact mass
191.094629
XLogP
2.1045
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 1036.00000000 nM
1 activity record(s) imported
InChIKey
PMOXBZWAOHVZOL-MRVPVSSYSA-N
SMILES
Cc1ccc2c(c1)NC(=O)C[C@@H](C)O2
Aliases
BDBM349320 (preferred) (2R)-2,7-dimethyl-3,5- (source_name) BDBM349320 (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:BDBM349320 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349320 Open - 10.7270/Q2GM89FR
PubChem CID6932463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)NC(=O)C[C@@H](C)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016248/BDB016248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016248/BDB016248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016248/BDB016248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016248/BDB016248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016248/BDB016248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349320 IC50 1036 nM Low DOI: 10.7270/Q2GM89FR 1