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BDBM50616190

E3L063325
Internal ID: BDB063325
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063325/BDB063325.sdf
Basic Properties
Compound ID
E3L063325
Internal ID
BDB063325
Molecular formula
C24H26FN5O3
Molecular weight
451.502000
Exact mass
451.201968
XLogP
3.4431
TPSA
111.2100
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
PBMHJCCMASLPPP-OXQOHEQNSA-N
SMILES
O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(O)cc2)CCCCC1
Aliases
BDBM50616190 (preferred) (2R,4R)-4-fluoro-1-[1-(4-hydroxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (source_name) BDBM50616190 (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:BDBM50616190 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616190 Open - 10.1021/acs.jmedchem.2c01641 PMID: 36572866
PubChem CID142503983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(O)cc2)CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063325/BDB063325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063325/BDB063325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063325/BDB063325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063325/BDB063325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063325/BDB063325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616190 IC50 13 nM High DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616190 IC50 12 nM High DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1