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US10696655, Example 126

E3L019011
Internal ID: BDB019011
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB019011/BDB019011.sdf
Basic Properties
Compound ID
E3L019011
Internal ID
BDB019011
Molecular formula
C28H34F2N6O2
Molecular weight
524.616000
Exact mass
524.271131
XLogP
4.5079
TPSA
77.2100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 184.00000000 nM
2 activity record(s) imported
InChIKey
ZNFKKUDFIGXIGU-UHFFFAOYSA-N
SMILES
CNC(=O)C1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
Aliases
BDBM448660 (preferred) US10696655, Example 126 (source_name) BDBM448660 (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:BDBM448660 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448660 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132169404 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019011/BDB019011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019011/BDB019011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019011/BDB019011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019011/BDB019011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019011/BDB019011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448660 IC50 184 nM Moderate DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448660 IC50 184 nM Moderate DOI: 10.7270/Q2BV7KP0 1