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US9763922, Example 259

E3L014918
Internal ID: BDB014918
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014918/BDB014918.sdf
Basic Properties
Compound ID
E3L014918
Internal ID
BDB014918
Molecular formula
C22H26FN7O2
Molecular weight
439.495000
Exact mass
439.213201
XLogP
2.9546
TPSA
103.2300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
ZFWMVMMLGFLJDX-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc(Nc3nn(C4CCOCC4)c4c3CN(C(N)=O)CC4)c(F)c2)cn1
Aliases
BDBM340733 (preferred) US9763922, Example 259 (source_name) BDBM340733 (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:BDBM340733 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340733 Open - 10.7270/Q23N25G6
PubChem CID121373382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(Nc3nn(C4CCOCC4)c4c3CN(C(N)=O)CC4)c(F)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014918/BDB014918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014918/BDB014918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014918/BDB014918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014918/BDB014918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014918/BDB014918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340733 IC50 32 nM High DOI: 10.7270/Q23N25G6 1