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BDBM50616180

E3L063315
Internal ID: BDB063315
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063315/BDB063315.sdf
Basic Properties
Compound ID
E3L063315
Internal ID
BDB063315
Molecular formula
C25H29N5O4
Molecular weight
463.538000
Exact mass
463.221954
XLogP
2.7689
TPSA
120.4400
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
URSZNCLFSXSCBE-DYESRHJHSA-N
SMILES
COc1ccc(C2(C(=O)N3C[C@H](O)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1
Aliases
BDBM50616180 (preferred) (2R,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (source_name) BDBM50616180 (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:BDBM50616180 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616180 Open - 10.1021/acs.jmedchem.2c01641 PMID: 36572866
PubChem CID172467446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(C(=O)N3C[C@H](O)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063315/BDB063315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063315/BDB063315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063315/BDB063315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063315/BDB063315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063315/BDB063315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616180 IC50 50 nM High DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616180 IC50 106 nM Moderate DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1