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US10202360, Example 130

E3L015581
Internal ID: BDB015581
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015581/BDB015581.sdf
Basic Properties
Compound ID
E3L015581
Internal ID
BDB015581
Molecular formula
C22H23N5O5S
Molecular weight
469.523000
Exact mass
469.141990
XLogP
2.9750
TPSA
136.2000
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
ACWTVCPAZWCREG-UHFFFAOYSA-N
SMILES
CCCS(=O)(=O)Nc1cc(Oc2c(C#N)cccc2OC)nc(-c2cc(C)c(=O)n(C)c2)n1
Aliases
BDBM345585 (preferred) US10202360, Example 130 (source_name) BDBM345585 (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:BDBM345585 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345585 Open - 10.7270/Q2R213HG
PubChem CID132033502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)Nc1cc(Oc2c(C#N)cccc2OC)nc(-c2cc(C)c(=O)n(C)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015581/BDB015581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015581/BDB015581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015581/BDB015581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015581/BDB015581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015581/BDB015581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345585 IC50 <500 nM Uncertain DOI: 10.7270/Q2R213HG 1