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US9763922, Example 228

E3L014887
Internal ID: BDB014887
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014887/BDB014887.sdf
Basic Properties
Compound ID
E3L014887
Internal ID
BDB014887
Molecular formula
C23H21F4N7O2
Molecular weight
503.460000
Exact mass
503.169286
XLogP
3.5327
TPSA
101.0000
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
KDTHDXNMPWDNBJ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cc(C#N)c(-c4cn(C)nc4C(F)(F)F)cc3F)nn2C2COC2)C1
Aliases
BDBM340702 (preferred) US9763922, Example 228 (source_name) BDBM340702 (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:BDBM340702 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340702 Open - 10.7270/Q23N25G6
PubChem CID121373360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cc(C#N)c(-c4cn(C)nc4C(F)(F)F)cc3F)nn2C2COC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014887/BDB014887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014887/BDB014887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014887/BDB014887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014887/BDB014887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014887/BDB014887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340702 IC50 82 nM High DOI: 10.7270/Q23N25G6 1