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(4R)-4-methyl-6-[3-methyl-1-

E3L016297
Internal ID: BDB016297
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016297/BDB016297.sdf
Basic Properties
Compound ID
E3L016297
Internal ID
BDB016297
Molecular formula
C22H24N4O
Molecular weight
360.461000
Exact mass
360.195011
XLogP
4.6104
TPSA
58.9500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 654.00000000 nM
1 activity record(s) imported
InChIKey
DIZHVPSAWOTXNK-ZBFHGGJFSA-N
SMILES
Cc1nn([C@@H](C)c2ccccc2)cc1-c1cccc2c1N[C@H](C)CC(=O)N2
Aliases
BDBM349374 (preferred) (4R)-4-methyl-6-[3-methyl-1- (source_name) BDBM349374 (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:BDBM349374 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349374 Open - 10.7270/Q2GM89FR
PubChem CID121278184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn([C@@H](C)c2ccccc2)cc1-c1cccc2c1N[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016297/BDB016297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016297/BDB016297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016297/BDB016297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016297/BDB016297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016297/BDB016297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349374 IC50 654 nM Moderate DOI: 10.7270/Q2GM89FR 1