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BDBM518854

E3L021765
Internal ID: BDB021765
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021765/BDB021765.sdf
Basic Properties
Compound ID
E3L021765
Internal ID
BDB021765
Molecular formula
C18H18F3N3O3S
Molecular weight
413.421000
Exact mass
413.102097
XLogP
4.1339
TPSA
78.5100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DSKPBLLDJJBUMD-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
Aliases
BDBM518854 (preferred) 1-(4-Pyrrolidin-1-ylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]urea (source_name) BDBM518854 (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:BDBM518854 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518854 Open - 10.7270/Q2TT4V40
PubChem CID135126533 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021765/BDB021765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021765/BDB021765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021765/BDB021765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021765/BDB021765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021765/BDB021765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM518854 IC50 >10000 nM Low DOI: 10.7270/Q2TT4V40 1