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US10696655, Example 79

E3L018967
Internal ID: BDB018967
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018967/BDB018967.sdf
Basic Properties
Compound ID
E3L018967
Internal ID
BDB018967
Molecular formula
C25H28N4O2
Molecular weight
416.525000
Exact mass
416.221226
XLogP
4.3024
TPSA
50.6000
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 77.00000000 nM
2 activity record(s) imported
InChIKey
UTQNGIUCZBBLCO-UHFFFAOYSA-N
SMILES
CCC(=O)N1CCOc2ccc(N3CCCc4cc(-c5cnn(C)c5)ccc43)cc2C1
Aliases
BDBM448612 (preferred) US10696655, Example 79 (source_name) BDBM448612 (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:BDBM448612 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448612 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181690 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N1CCOc2ccc(N3CCCc4cc(-c5cnn(C)c5)ccc43)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018967/BDB018967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018967/BDB018967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018967/BDB018967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018967/BDB018967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018967/BDB018967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448612 IC50 77 nM High DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448612 IC50 77 nM High DOI: 10.7270/Q2BV7KP0 1