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BDBM50344571

E3L053297
Internal ID: BDB053297
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB053297/BDB053297.sdf
Basic Properties
Compound ID
E3L053297
Internal ID
BDB053297
Molecular formula
C17H23N5O6S2
Molecular weight
457.534000
Exact mass
457.108975
XLogP
1.9107
TPSA
147.7500
HBA / HBD
8 / 4
Rotatable bonds
8
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 270.00000000 nM
1 activity record(s) imported
InChIKey
ISWOCAVPQAAWOZ-UHFFFAOYSA-N
SMILES
CNC(=O)Nc1cc(OC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1
Aliases
BDBM50344571 (preferred) 1-[5-(2-Methoxyethyl)-4-Methyl-Thiophen-2-Yl]sulfonyl-3-[4-Methoxy-6-(Methylcarbamoylamino)pyridin-2-Yl]urea (source_name) BDBM50344571 (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:BDBM50344571 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50344571 Open - 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID51371083 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1cc(OC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053297/BDB053297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053297/BDB053297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053297/BDB053297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053297/BDB053297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053297/BDB053297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50344571 IC50 270 nM Moderate DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1