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BDBM340698

E3L014883
Internal ID: BDB014883
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014883/BDB014883.sdf
Basic Properties
Compound ID
E3L014883
Internal ID
BDB014883
Molecular formula
C22H23F3N6O2
Molecular weight
460.460000
Exact mass
460.183459
XLogP
3.5798
TPSA
77.2100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
SBIMLLHZDDWYCP-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)nn2C2COC2)C1
Aliases
BDBM340698 (preferred) 1-[3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM340698 (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:BDBM340698 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340698 Open - 10.7270/Q23N25G6
PubChem CID121373304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)nn2C2COC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014883/BDB014883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014883/BDB014883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014883/BDB014883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014883/BDB014883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014883/BDB014883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340698 IC50 7 nM Very high DOI: 10.7270/Q23N25G6 1