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BDBM340730

E3L014915
Internal ID: BDB014915
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014915/BDB014915.sdf
Basic Properties
Compound ID
E3L014915
Internal ID
BDB014915
Molecular formula
C23H26F3N7O2
Molecular weight
489.502000
Exact mass
489.210008
XLogP
3.8922
TPSA
103.2300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
GFELCASZFQHRGQ-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc(F)c(Nc3nn(C4CCOCC4)c4c3CN(C(N)=O)CC4)cc2C(F)F)cn1
Aliases
BDBM340730 (preferred) 3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-tetrahydropyran-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (source_name) BDBM340730 (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:BDBM340730 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340730 Open - 10.7270/Q23N25G6
PubChem CID121372621 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc(F)c(Nc3nn(C4CCOCC4)c4c3CN(C(N)=O)CC4)cc2C(F)F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014915/BDB014915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014915/BDB014915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014915/BDB014915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014915/BDB014915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014915/BDB014915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340730 IC50 2 nM Very high DOI: 10.7270/Q23N25G6 1