< Back to small molecule database

BDBM708614

E3L035274
Internal ID: BDB035274
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB035274/BDB035274.sdf
Basic Properties
Compound ID
E3L035274
Internal ID
BDB035274
Molecular formula
C17H13Cl2N3O3S2
Molecular weight
442.349000
Exact mass
440.977539
XLogP
4.7098
TPSA
91.0600
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
ZXBWZAIDTPHYHJ-UHFFFAOYSA-N
SMILES
O=C1CCSc2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2N1
Aliases
BDBM708614 (preferred) N-(3,4-dichloro-1H-indol-7-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (source_name) BDBM708614 (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:BDBM708614 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708614 Open - 10.7270/Q2TH8S6G
PubChem CID175664448 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCSc2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035274/BDB035274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035274/BDB035274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035274/BDB035274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035274/BDB035274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035274/BDB035274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM708614 IC50 5500 nM Low DOI: 10.7270/Q2TH8S6G 1