< Back to small molecule database

BDBM633545

E3L031669
Internal ID: BDB031669
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB031669/BDB031669.sdf
Basic Properties
Compound ID
E3L031669
Internal ID
BDB031669
Molecular formula
C15H9BrClN3O2S
Molecular weight
410.680000
Exact mass
408.928737
XLogP
4.2563
TPSA
85.7500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LDOVBFDQQLFGII-UHFFFAOYSA-N
SMILES
N#Cc1cccc(S(=O)(=O)Nc2cc(Cl)cc3c(Br)c[nH]c23)c1
Aliases
BDBM633545 (preferred) N-(3-bromo-5-chloro-1H-indol-7-yl)-3-cyanobenzenesulfonamide (source_name) BDBM633545 (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:BDBM633545 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM633545 Open - 10.7270/Q2MW2N8C
PubChem CID139366406 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(S(=O)(=O)Nc2cc(Cl)cc3c(Br)c[nH]c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031669/BDB031669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031669/BDB031669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031669/BDB031669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031669/BDB031669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031669/BDB031669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM633545 EC50 >10000 nM Low DOI: 10.7270/Q2MW2N8C 1