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US10202360, Example 362

E3L015813
Internal ID: BDB015813
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015813/BDB015813.sdf
Basic Properties
Compound ID
E3L015813
Internal ID
BDB015813
Molecular formula
C22H22Cl2N4O5S
Molecular weight
525.414000
Exact mass
524.068796
XLogP
4.6359
TPSA
112.4100
HBA / HBD
7 / 1
Rotatable bonds
1
Heavy atoms / rings
34 / 4
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
XEEFBRHRUCWJOX-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3nc(n2)Oc2cc(Cl)cc(c2Cl)OCCCCCCS(=O)(=O)N3)ccc1=O
Aliases
BDBM345817 (preferred) US10202360, Example 362 (source_name) BDBM345817 (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:BDBM345817 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345817 Open - 10.7270/Q2R213HG
PubChem CID138961809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3nc(n2)Oc2cc(Cl)cc(c2Cl)OCCCCCCS(=O)(=O)N3)ccc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015813/BDB015813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015813/BDB015813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015813/BDB015813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015813/BDB015813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015813/BDB015813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345817 IC50 <500 nM Uncertain DOI: 10.7270/Q2R213HG 1