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US10696655, Example 23

E3L018917
Internal ID: BDB018917
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018917/BDB018917.sdf
Basic Properties
Compound ID
E3L018917
Internal ID
BDB018917
Molecular formula
C21H20N4OS
Molecular weight
376.485000
Exact mass
376.135782
XLogP
4.0848
TPSA
43.0600
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 317.00000000 nM
2 activity record(s) imported
InChIKey
XLCORGAUEOUKLX-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc3c(c2)CCCN3c2ccc3sc(=O)n(C)c3c2)cn1
Aliases
BDBM448550 (preferred) US10696655, Example 23 (source_name) BDBM448550 (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:BDBM448550 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448550 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(c2)CCCN3c2ccc3sc(=O)n(C)c3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018917/BDB018917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018917/BDB018917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018917/BDB018917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018917/BDB018917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018917/BDB018917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448550 IC50 317 nM Moderate DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448550 IC50 317 nM Moderate DOI: 10.7270/Q2BV7KP0 1