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BDBM340720

E3L014905
Internal ID: BDB014905
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014905/BDB014905.sdf
Basic Properties
Compound ID
E3L014905
Internal ID
BDB014905
Molecular formula
C22H23F3N6O2
Molecular weight
460.460000
Exact mass
460.183459
XLogP
3.9595
TPSA
88.0700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
NOFVDKZXSAXVOV-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4c[nH]nc4C(F)F)cc3F)nn2C2CCOC2)C1
Aliases
BDBM340720 (preferred) 1-[3-[4-[3-(difluoromethyl)-1H-pyrazol-4-yl]-2-fluoro-anilino]-1-tetrahydrofuran-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM340720 (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:BDBM340720 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340720 Open - 10.7270/Q23N25G6
PubChem CID121365546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(-c4c[nH]nc4C(F)F)cc3F)nn2C2CCOC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014905/BDB014905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014905/BDB014905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014905/BDB014905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014905/BDB014905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014905/BDB014905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340720 IC50 16 nM High DOI: 10.7270/Q23N25G6 1