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(4R)-6-(6-methoxy-3-

E3L016377
Internal ID: BDB016377
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016377/BDB016377.sdf
Basic Properties
Compound ID
E3L016377
Internal ID
BDB016377
Molecular formula
C16H17N3O2
Molecular weight
283.331000
Exact mass
283.132077
XLogP
2.8998
TPSA
63.2500
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 521.00000000 nM
1 activity record(s) imported
InChIKey
GKKHIEVJTRKZAY-SNVBAGLBSA-N
SMILES
COc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1
Aliases
BDBM349455 (preferred) (4R)-6-(6-methoxy-3- (source_name) BDBM349455 (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:BDBM349455 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349455 Open - 10.7270/Q2GM89FR
PubChem CID121277886 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016377/BDB016377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016377/BDB016377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016377/BDB016377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016377/BDB016377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016377/BDB016377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349455 IC50 521 nM Moderate DOI: 10.7270/Q2GM89FR 1