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US9763922, Example 87

E3L014766
Internal ID: BDB014766
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014766/BDB014766.sdf
Basic Properties
Compound ID
E3L014766
Internal ID
BDB014766
Molecular formula
C22H25N5O
Molecular weight
375.476000
Exact mass
375.205910
XLogP
3.7228
TPSA
55.0900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
JMLZCGXZLKJYNO-UHFFFAOYSA-N
SMILES
C=CCn1cc(Nc2cccc(-c3cnn(C)c3)c2)c2c1CCN(C(C)=O)C2
Aliases
BDBM340557 (preferred) US9763922, Example 87 (source_name) BDBM340557 (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:BDBM340557 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340557 Open - 10.7270/Q23N25G6
PubChem CID121383108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCn1cc(Nc2cccc(-c3cnn(C)c3)c2)c2c1CCN(C(C)=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014766/BDB014766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014766/BDB014766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014766/BDB014766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014766/BDB014766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014766/BDB014766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340557 IC50 20 nM High DOI: 10.7270/Q23N25G6 1