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BDBM50622583

E3L063636
Internal ID: BDB063636
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB063636/BDB063636.sdf
Basic Properties
Compound ID
E3L063636
Internal ID
BDB063636
Molecular formula
C46H47N9O6
Molecular weight
821.939000
Exact mass
821.364930
XLogP
4.5762
TPSA
171.9600
HBA / HBD
10 / 2
Rotatable bonds
7
Heavy atoms / rings
61 / 10
Activity summary
EC50 unknown 0.05000000 nM
2 activity record(s) imported
InChIKey
OGNHAQXAAGMVOV-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NC6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)nc5)ncc34)nn2C2CCOCC2)C1
Aliases
BDBM50622583 (preferred) BDBM50622583 (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:BDBM50622583 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622583 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622583 Open - 10.1021/acs.jmedchem.3c00492 PMID: 37276143
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NC6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)nc5)ncc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063636/BDB063636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063636/BDB063636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063636/BDB063636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063636/BDB063636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063636/BDB063636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50622583 EC50 0.05 nM Very high DOI: 10.1021/acs.jmedchem.3c00492
PMID: 37276143 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50622583 EC50 0.2 nM Very high DOI: 10.1021/acs.jmedchem.3c00492
PMID: 37276143 		1