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CBP/p300-IN-15

E3L058240
Internal ID: BDB058240
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB058240/BDB058240.sdf
Basic Properties
Compound ID
E3L058240
Internal ID
BDB058240
Molecular formula
C26H28N4O5
Molecular weight
476.533000
Exact mass
476.205970
XLogP
2.9217
TPSA
108.0500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2.50000000 nM
3 activity record(s) imported
InChIKey
VDINOEOOUILKFN-AKJBCIBTSA-N
SMILES
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C)C1=O
Aliases
BDBM50506366 (preferred) CBP/p300-IN-15 (source_name) BDBM50506366 (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:BDBM50506366 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50506366 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506366 Open - 10.1021/acs.jmedchem.9b01721; 10.1016/j.bmc.2021.116512 PMID: 31910017; 34801827
PubChem CID146204995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058240/BDB058240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058240/BDB058240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058240/BDB058240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058240/BDB058240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058240/BDB058240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50506366 IC50 28 nM High DOI: 10.1016/j.bmc.2021.116512
PMID: 34801827 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50506366 IC50 2.5 nM Very high DOI: 10.1016/j.bmc.2021.116512
PMID: 34801827 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50506366 IC50 10 nM Very high DOI: 10.1021/acs.jmedchem.9b01721
PMID: 31910017 		1