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US10617680, Example 40

E3L018239
Internal ID: BDB018239
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018239/BDB018239.sdf
Basic Properties
Compound ID
E3L018239
Internal ID
BDB018239
Molecular formula
C20H22N4O
Molecular weight
334.423000
Exact mass
334.179361
XLogP
3.0682
TPSA
43.0600
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
GHFWFOVPTYLWBX-UHFFFAOYSA-N
SMILES
CC(c1ccccc1)n1cc(-c2cn(C)c(=O)cc2N2CCC2)cn1
Aliases
BDBM437306 (preferred) US10617680, Example 40 (source_name) BDBM437306 (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:BDBM437306 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437306 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccccc1)n1cc(-c2cn(C)c(=O)cc2N2CCC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018239/BDB018239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018239/BDB018239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018239/BDB018239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018239/BDB018239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018239/BDB018239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437306 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437306 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1