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US9763922, Example 26

E3L014712
Internal ID: BDB014712
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014712/BDB014712.sdf
Basic Properties
Compound ID
E3L014712
Internal ID
BDB014712
Molecular formula
C19H22F2N6O
Molecular weight
388.422000
Exact mass
388.182316
XLogP
2.4802
TPSA
86.0400
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
PLVSXVCWJRAMFP-UHFFFAOYSA-N
SMILES
CNC1=C(C(=N)Nc2ccc(F)c(-c3cnn(C)c3)c2F)CN(C(C)=O)CC1
Aliases
BDBM340495 (preferred) US9763922, Example 26 (source_name) BDBM340495 (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:BDBM340495 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340495 Open - 10.7270/Q23N25G6
PubChem CID138805947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC1=C(C(=N)Nc2ccc(F)c(-c3cnn(C)c3)c2F)CN(C(C)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014712/BDB014712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014712/BDB014712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014712/BDB014712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014712/BDB014712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014712/BDB014712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340495 IC50 130 nM Moderate DOI: 10.7270/Q23N25G6 1