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(4R)-6-(3-fluoro-4-

E3L016344
Internal ID: BDB016344
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016344/BDB016344.sdf
Basic Properties
Compound ID
E3L016344
Internal ID
BDB016344
Molecular formula
C17H17FN2O
Molecular weight
284.334000
Exact mass
284.132491
XLogP
3.9437
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 654.00000000 nM
1 activity record(s) imported
InChIKey
MMLCACTXVWAXIP-LLVKDONJSA-N
SMILES
Cc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1F
Aliases
BDBM349422 (preferred) (4R)-6-(3-fluoro-4- (source_name) BDBM349422 (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:BDBM349422 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349422 Open - 10.7270/Q2GM89FR
PubChem CID121278032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016344/BDB016344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016344/BDB016344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016344/BDB016344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016344/BDB016344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016344/BDB016344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349422 IC50 654 nM Moderate DOI: 10.7270/Q2GM89FR 1