< Back to small molecule database

methyl 1-methyl-2-[(4R)-4-

E3L016308
Internal ID: BDB016308
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016308/BDB016308.sdf
Basic Properties
Compound ID
E3L016308
Internal ID
BDB016308
Molecular formula
C21H21N3O3
Molecular weight
363.417000
Exact mass
363.158292
XLogP
3.7745
TPSA
72.3600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 591.00000000 nM
1 activity record(s) imported
InChIKey
YULUINLTRPYWSP-GFCCVEGCSA-N
SMILES
COC(=O)c1ccc2cc(-c3cccc4c3N[C@H](C)CC(=O)N4)n(C)c2c1
Aliases
BDBM349385 (preferred) methyl 1-methyl-2-[(4R)-4- (source_name) BDBM349385 (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:BDBM349385 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349385 Open - 10.7270/Q2GM89FR
PubChem CID121278178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc2cc(-c3cccc4c3N[C@H](C)CC(=O)N4)n(C)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016308/BDB016308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016308/BDB016308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016308/BDB016308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016308/BDB016308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016308/BDB016308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349385 IC50 591 nM Moderate DOI: 10.7270/Q2GM89FR 1