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CBP/p300-IN-17

E3L062361
Internal ID: BDB062361
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062361/BDB062361.sdf
Basic Properties
Compound ID
E3L062361
Internal ID
BDB062361
Molecular formula
C25H28N4O3
Molecular weight
432.524000
Exact mass
432.216141
XLogP
4.0130
TPSA
87.3200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 176.00000000 nM
4 activity record(s) imported
InChIKey
KRGAGJKQQRBFEC-JOCHJYFZSA-N
SMILES
COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
Aliases
BDBM50600301 (preferred) CBP/p300-IN-17 (source_name) BDBM50600301 (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:BDBM50600301 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50600301 Open - 10.7270/Q27W6H8T; 10.1021/acs.jmedchem.2c01641 PMID: 35413416; 36572866
PubChem CID142504112 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062361/BDB062361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062361/BDB062361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062361/BDB062361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062361/BDB062361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062361/BDB062361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600301 IC50 176 nM Moderate DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600301 IC50 693 nM Moderate DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600301 IC50 690 nM Moderate DOI: 10.7270/Q27W6H8T
PMID: 35413416 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600301 IC50 180 nM Moderate DOI: 10.7270/Q27W6H8T
PMID: 35413416 		1