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BDBM633554

E3L031678
Internal ID: BDB031678
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB031678/BDB031678.sdf
Basic Properties
Compound ID
E3L031678
Internal ID
BDB031678
Molecular formula
C20H19N5O3S
Molecular weight
409.471000
Exact mass
409.120860
XLogP
3.0788
TPSA
130.8000
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
WTOZHFNSRDXILQ-UHFFFAOYSA-N
SMILES
COCCNc1ccc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)cc1C#N
Aliases
BDBM633554 (preferred) 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(2-methoxyethylamino)benzenesulfonamide (source_name) BDBM633554 (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:BDBM633554 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM633554 Open - 10.7270/Q2MW2N8C
PubChem CID139366417 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNc1ccc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)cc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031678/BDB031678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031678/BDB031678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031678/BDB031678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031678/BDB031678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031678/BDB031678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM633554 EC50 5500 nM Low DOI: 10.7270/Q2MW2N8C 1