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BDBM50652789

E3L065422
Internal ID: BDB065422
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB065422/BDB065422.sdf
Basic Properties
Compound ID
E3L065422
Internal ID
BDB065422
Molecular formula
C25H24F4N4O5
Molecular weight
536.482000
Exact mass
536.168283
XLogP
3.6769
TPSA
108.0500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 9032.00000000 nM
4 activity record(s) imported
InChIKey
MTTJOZOOUCZVHO-LFPIHBKWSA-N
SMILES
CNC(=O)Nc1ccc2c(c1)[C@@]1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
Aliases
BDBM50652789 (preferred) BDBM50652789 (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:BDBM50652789 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50652789 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652789 Open - 10.7270/Q269789K PMID: 28953875
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1ccc2c(c1)[C@@]1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065422/BDB065422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065422/BDB065422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065422/BDB065422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065422/BDB065422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065422/BDB065422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50652789 IC50 9032 nM Low DOI: 10.7270/Q269789K
PMID: 28953875 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50652789 IC50 >10000 nM Low DOI: 10.7270/Q269789K
PMID: 28953875 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50652789 IC50 >50000 nM Low DOI: 10.7270/Q269789K
PMID: 28953875 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50652789 Kd 20000 nM Low DOI: 10.7270/Q269789K
PMID: 28953875 		1