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US10696655, Example 93

E3L018980
Internal ID: BDB018980
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018980/BDB018980.sdf
Basic Properties
Compound ID
E3L018980
Internal ID
BDB018980
Molecular formula
C24H24F2N4O
Molecular weight
422.479000
Exact mass
422.191818
XLogP
5.1889
TPSA
41.3700
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 95.00000000 nM
2 activity record(s) imported
InChIKey
TYRLOUBWERBRLG-CQSZACIVSA-N
SMILES
C[C@H]1C(=O)N(C)c2cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)ccc21
Aliases
BDBM448627 (preferred) US10696655, Example 93 (source_name) BDBM448627 (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:BDBM448627 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448627 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1C(=O)N(C)c2cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018980/BDB018980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018980/BDB018980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018980/BDB018980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018980/BDB018980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018980/BDB018980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448627 IC50 95 nM High DOI: 10.7270/Q2BV7KP0 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448627 IC50 95 nM High DOI: 10.7270/Q2BC42Q8 1