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BDBM708608

E3L035268
Internal ID: BDB035268
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB035268/BDB035268.sdf
Basic Properties
Compound ID
E3L035268
Internal ID
BDB035268
Molecular formula
C16H11BrCl2N2O4S
Molecular weight
478.151000
Exact mass
475.899995
XLogP
4.8092
TPSA
80.4200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
XZNDXVSPRSSJCL-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1cc(Br)c2c(c1)OCCO2
Aliases
BDBM708608 (preferred) 5-bromo-N-(3,4-dichloro-1H-indol-7-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (source_name) BDBM708608 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM708608 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708608 Open - 10.7270/Q2TH8S6G
PubChem CID168199894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1cc(Br)c2c(c1)OCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035268/BDB035268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035268/BDB035268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035268/BDB035268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035268/BDB035268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035268/BDB035268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM708608 IC50 5500 nM Low DOI: 10.7270/Q2TH8S6G 1