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BDBM50453957

E3L056872
Internal ID: BDB056872
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056872/BDB056872.sdf
Basic Properties
Compound ID
E3L056872
Internal ID
BDB056872
Molecular formula
C28H30F2N6O2
Molecular weight
520.584000
Exact mass
520.239831
XLogP
5.0904
TPSA
77.2100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 0.90000000 nM
3 activity record(s) imported
InChIKey
KYSBIBBIUAZJKR-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)c(C(F)F)cc34)nn2C2CCOCC2)C1
Aliases
BDBM50453957 (preferred) 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)naphthalen-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (source_name) BDBM50453957 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50453957 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50453957 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453957 Open - 10.1016/j.bmcl.2017.11.025 PMID: 29169673
PubChem CID145972623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)c(C(F)F)cc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056872/BDB056872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056872/BDB056872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056872/BDB056872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056872/BDB056872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056872/BDB056872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50453957 IC50 0.9 nM Very high DOI: 10.1016/j.bmcl.2017.11.025
PMID: 29169673 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50453957 EC50 6.6 nM Very high DOI: 10.1016/j.bmcl.2017.11.025
PMID: 29169673 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50453957 EC50 6.6 nM Very high DOI: 10.1016/j.bmcl.2017.11.025
PMID: 29169673 		1