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BDBM633521

E3L031645
Internal ID: BDB031645
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB031645/BDB031645.sdf
Basic Properties
Compound ID
E3L031645
Internal ID
BDB031645
Molecular formula
C18H16N4O3S
Molecular weight
368.418000
Exact mass
368.094311
XLogP
2.5084
TPSA
114.8500
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
FRZNMUXWBWCAKC-UHFFFAOYSA-N
SMILES
CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)c1
Aliases
BDBM633521 (preferred) 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-N-methylbenzamide (source_name) BDBM633521 (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:BDBM633521 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM633521 Open - 10.7270/Q2MW2N8C
PubChem CID139366384 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031645/BDB031645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031645/BDB031645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031645/BDB031645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031645/BDB031645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031645/BDB031645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM633521 EC50 5500 nM Low DOI: 10.7270/Q2MW2N8C 1