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BDBM50326997

E3L052682
Internal ID: BDB052682
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB052682/BDB052682.sdf
Basic Properties
Compound ID
E3L052682
Internal ID
BDB052682
Molecular formula
C15H10O7
Molecular weight
302.238000
Exact mass
302.042653
XLogP
1.9396
TPSA
131.3600
HBA / HBD
7 / 5
Rotatable bonds
1
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
ZSNRRIMMZSGWJW-UHFFFAOYSA-N
SMILES
O=c1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O)cc1-2
Aliases
BDBM50326997 (preferred) BDBM50326997 (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:BDBM50326997 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50326997 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50326997 Open - 10.1016/j.ejmech.2019.05.078 PMID: 31195169
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O)cc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052682/BDB052682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052682/BDB052682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052682/BDB052682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052682/BDB052682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052682/BDB052682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50326997 IC50 30000 nM Low DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50326997 IC50 30000 nM Low DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1