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BDBM50250888

E3L049874
Internal ID: BDB049874
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049874/BDB049874.sdf
Basic Properties
Compound ID
E3L049874
Internal ID
BDB049874
Molecular formula
C15H16N2O3S2
Molecular weight
336.438000
Exact mass
336.060234
XLogP
2.7663
TPSA
66.4800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 23000.00000000 nM
1 activity record(s) imported
InChIKey
YBHQPPQDYKIRSM-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)s1
Aliases
BDBM50250888 (preferred) 5-methyl-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-sulfonamide (source_name) BDBM50250888 (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:BDBM50250888 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250888 Open - 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID40889550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049874/BDB049874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049874/BDB049874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049874/BDB049874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049874/BDB049874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049874/BDB049874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250888 IC50 23000 nM Low DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1