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US9763922, Example 272

E3L014931
Internal ID: BDB014931
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014931/BDB014931.sdf
Basic Properties
Compound ID
E3L014931
Internal ID
BDB014931
Molecular formula
C27H30F3N7O3
Molecular weight
557.577000
Exact mass
557.236222
XLogP
4.1740
TPSA
113.4100
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
LJHLXTKMDSJXRZ-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(-c2cc(F)c(Nc3nn(C4CCOCC4)c4c3CN(C(=O)NC)CC4)cc2C(F)F)cn1
Aliases
BDBM340746 (preferred) US9763922, Example 272 (source_name) BDBM340746 (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:BDBM340746 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340746 Open - 10.7270/Q23N25G6
PubChem CID121372625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(-c2cc(F)c(Nc3nn(C4CCOCC4)c4c3CN(C(=O)NC)CC4)cc2C(F)F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014931/BDB014931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014931/BDB014931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014931/BDB014931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014931/BDB014931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014931/BDB014931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340746 IC50 2 nM Very high DOI: 10.7270/Q23N25G6 1