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US10202360, Example 357

E3L015808
Internal ID: BDB015808
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015808/BDB015808.sdf
Basic Properties
Compound ID
E3L015808
Internal ID
BDB015808
Molecular formula
C21H22N4O5S
Molecular weight
442.497000
Exact mass
442.131091
XLogP
2.9390
TPSA
112.4100
HBA / HBD
7 / 1
Rotatable bonds
1
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
YGPLKSUVGNFQOA-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3nc(n2)Oc2cccc(c2)OCCCCCS(=O)(=O)N3)ccc1=O
Aliases
BDBM345812 (preferred) US10202360, Example 357 (source_name) BDBM345812 (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:BDBM345812 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345812 Open - 10.7270/Q2R213HG
PubChem CID132028468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3nc(n2)Oc2cccc(c2)OCCCCCS(=O)(=O)N3)ccc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015808/BDB015808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015808/BDB015808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015808/BDB015808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015808/BDB015808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015808/BDB015808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345812 IC50 <500 nM Uncertain DOI: 10.7270/Q2R213HG 1