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BDBM50527819

E3L059425
Internal ID: BDB059425
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB059425/BDB059425.sdf
Basic Properties
Compound ID
E3L059425
Internal ID
BDB059425
Molecular formula
C27H34N2O6
Molecular weight
482.577000
Exact mass
482.241687
XLogP
3.0811
TPSA
84.6100
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 10000.00000000 nM
3 activity record(s) imported
InChIKey
UDPXIEUTIPNLKC-HXUWFJFHSA-N
SMILES
COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
Aliases
BDBM50527819 (preferred) 2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one (source_name) BDBM50527819 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50527819 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527819 Open - 10.7270/Q2TT4V40; 10.1021/acs.jmedchem.0c00035 PMID: 32255647
PubChem CID135126189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059425/BDB059425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059425/BDB059425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059425/BDB059425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059425/BDB059425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059425/BDB059425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50527819 IC50 >10000 nM Low DOI: 10.7270/Q2TT4V40 2 source records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50527819 Kd >10000 nM Low DOI: 10.1021/acs.jmedchem.0c00035
PMID: 32255647 		1