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BDBM667873

E3L033623
Internal ID: BDB033623
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB033623/BDB033623.sdf
Basic Properties
Compound ID
E3L033623
Internal ID
BDB033623
Molecular formula
C25H24F5N5O3
Molecular weight
537.489000
Exact mass
537.179931
XLogP
4.5841
TPSA
100.2100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
IGBIPTRCWSVZCO-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc2[nH]ncc2n1)C1CC(F)CN1C(=O)C1(c2ccc(OC(F)F)cc2)CCC(F)(F)CC1
Aliases
BDBM667873 (preferred) 1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (source_name) BDBM667873 (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:BDBM667873 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM667873 Open - 10.7270/Q222302Z
PubChem CID168311716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2[nH]ncc2n1)C1CC(F)CN1C(=O)C1(c2ccc(OC(F)F)cc2)CCC(F)(F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033623/BDB033623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033623/BDB033623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033623/BDB033623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033623/BDB033623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033623/BDB033623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM667873 IC50 100 nM High DOI: 10.7270/Q222302Z 1