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US9763922, Example 42

E3L014728
Internal ID: BDB014728
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014728/BDB014728.sdf
Basic Properties
Compound ID
E3L014728
Internal ID
BDB014728
Molecular formula
C21H27N7O
Molecular weight
393.495000
Exact mass
393.227708
XLogP
2.3772
TPSA
98.9300
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
FUELDHFJOFMFOQ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(NCC2CC2)=C(C(=N)Nc2ccc(-c3cnn(C)c3)nc2)C1
Aliases
BDBM340511 (preferred) US9763922, Example 42 (source_name) BDBM340511 (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:BDBM340511 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340511 Open - 10.7270/Q23N25G6
PubChem CID138805952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(NCC2CC2)=C(C(=N)Nc2ccc(-c3cnn(C)c3)nc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014728/BDB014728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014728/BDB014728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014728/BDB014728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014728/BDB014728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014728/BDB014728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340511 IC50 30 nM High DOI: 10.7270/Q23N25G6 1