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(2R)-2-methyl-9-(5-methyl-1-

E3L016270
Internal ID: BDB016270
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016270/BDB016270.sdf
Basic Properties
Compound ID
E3L016270
Internal ID
BDB016270
Molecular formula
C20H19N3O2
Molecular weight
333.391000
Exact mass
333.147727
XLogP
3.9572
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 381.00000000 nM
1 activity record(s) imported
InChIKey
MGZAQIJJDQPONH-CYBMUJFWSA-N
SMILES
Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)cnn1-c1ccccc1
Aliases
BDBM349345 (preferred) (2R)-2-methyl-9-(5-methyl-1- (source_name) BDBM349345 (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:BDBM349345 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349345 Open - 10.7270/Q2GM89FR
PubChem CID121278214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)cnn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016270/BDB016270.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016270/BDB016270.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016270/BDB016270.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016270/BDB016270.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016270/BDB016270.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349345 IC50 381 nM Moderate DOI: 10.7270/Q2GM89FR 1