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4-Methyl-6-[5-methyl-1-(1-

E3L016298
Internal ID: BDB016298
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016298/BDB016298.sdf
Basic Properties
Compound ID
E3L016298
Internal ID
BDB016298
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 638.00000000 nM
1 activity record(s) imported
InChIKey
MDMVOFKCGMEGKK-GICMACPYSA-N
SMILES
Cc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cnn1C(C)c1ccccc1
Aliases
BDBM349375 (preferred) 4-Methyl-6-[5-methyl-1-(1- (source_name) BDBM349375 (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:BDBM349375 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349375 Open - 10.7270/Q2GM89FR
PubChem CID121278183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cnn1C(C)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016298/BDB016298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016298/BDB016298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016298/BDB016298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016298/BDB016298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016298/BDB016298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349375 IC50 638 nM Moderate DOI: 10.7270/Q2GM89FR 1