< Back to small molecule database

BDBM659443

E3L033399
Internal ID: BDB033399
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033399/BDB033399.sdf
Basic Properties
Compound ID
E3L033399
Internal ID
BDB033399
Molecular formula
C14H13N5O2S
Molecular weight
315.358000
Exact mass
315.078996
XLogP
2.1259
TPSA
114.4300
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 4191.00000000 nM
1 activity record(s) imported
InChIKey
VNCHFGYIBBRRRI-UHFFFAOYSA-N
SMILES
CCc1nc(S(=O)(=O)Nc2cccc3c(C#N)c[nH]c23)c[nH]1
Aliases
BDBM659443 (preferred) N-(3-cyano-1H-indol-7-yl)-2-ethyl-1H-imidazole-5-sulfonamide (source_name) BDBM659443 (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:BDBM659443 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659443 Open - 10.7270/Q2474G4C
PubChem CID171664606 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(S(=O)(=O)Nc2cccc3c(C#N)c[nH]c23)c[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033399/BDB033399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033399/BDB033399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033399/BDB033399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033399/BDB033399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033399/BDB033399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659443 EC50 4191 nM Low DOI: 10.7270/Q2474G4C 1