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Xdm-cbp

E3L060578
Internal ID: BDB060578
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060578/BDB060578.sdf
Basic Properties
Compound ID
E3L060578
Internal ID
BDB060578
Molecular formula
C21H22N2O4
Molecular weight
366.417000
Exact mass
366.157957
XLogP
3.5825
TPSA
102.4200
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 230.00000000 nM
2 activity record(s) imported
InChIKey
KCGVENSOXCWCNF-UHFFFAOYSA-N
SMILES
CCc1c(C(=O)NCc2c(O)ccc3cccc(O)c23)[nH]c(C)c1C(C)=O
Aliases
BDBM50559314 (preferred) Xdm-cbp (source_name) BDBM50559314 (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:BDBM50559314 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50559314 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50559314 Open - 10.1016/j.ejmech.2020.112861 PMID: 33045661
PubChem CID129318956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(C(=O)NCc2c(O)ccc3cccc(O)c23)[nH]c(C)c1C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060578/BDB060578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060578/BDB060578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060578/BDB060578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060578/BDB060578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060578/BDB060578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50559314 Kd 230 nM Moderate DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50559314 Kd 470 nM Moderate DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1