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N-methyl-3-[(4R)-4-methyl-2-

E3L016296
Internal ID: BDB016296
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016296/BDB016296.sdf
Basic Properties
Compound ID
E3L016296
Internal ID
BDB016296
Molecular formula
C17H19N3O3S
Molecular weight
345.424000
Exact mass
345.114712
XLogP
2.4043
TPSA
87.3000
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 635.00000000 nM
1 activity record(s) imported
InChIKey
TWBDATFGXDPWBC-LLVKDONJSA-N
SMILES
CNS(=O)(=O)c1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1
Aliases
BDBM349373 (preferred) N-methyl-3-[(4R)-4-methyl-2- (source_name) BDBM349373 (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:BDBM349373 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349373 Open - 10.7270/Q2GM89FR
PubChem CID121278185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)c1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016296/BDB016296.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016296/BDB016296.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016296/BDB016296.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016296/BDB016296.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016296/BDB016296.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349373 IC50 635 nM Moderate DOI: 10.7270/Q2GM89FR 1