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US9763922, Example 274

E3L014933
Internal ID: BDB014933
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014933/BDB014933.sdf
Basic Properties
Compound ID
E3L014933
Internal ID
BDB014933
Molecular formula
C26H31F3N8O2
Molecular weight
544.582000
Exact mass
544.252207
XLogP
3.9848
TPSA
100.3200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
QARXDGYJCSXZCM-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)nn2C2CCN(C(C)=O)CC2)C1
Aliases
BDBM340748 (preferred) US9763922, Example 274 (source_name) BDBM340748 (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:BDBM340748 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340748 Open - 10.7270/Q23N25G6
PubChem CID121373583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)nn2C2CCN(C(C)=O)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014933/BDB014933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014933/BDB014933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014933/BDB014933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014933/BDB014933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014933/BDB014933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340748 IC50 1 nM Very high DOI: 10.7270/Q23N25G6 1