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BDBM659525

E3L033479
Internal ID: BDB033479
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033479/BDB033479.sdf
Basic Properties
Compound ID
E3L033479
Internal ID
BDB033479
Molecular formula
C20H22N6O3S
Molecular weight
426.502000
Exact mass
426.147410
XLogP
2.1863
TPSA
132.6700
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 6068.00000000 nM
1 activity record(s) imported
InChIKey
NSNRNDLZIAGZQN-UHFFFAOYSA-N
SMILES
CCc1nc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)cn1CC(=O)NC1CC1
Aliases
BDBM659525 (preferred) 2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-ethylimidazol-1-yl]-N-cyclopropylacetamide (source_name) BDBM659525 (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:BDBM659525 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659525 Open - 10.7270/Q2474G4C
PubChem CID170949477 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)cn1CC(=O)NC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033479/BDB033479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033479/BDB033479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033479/BDB033479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033479/BDB033479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033479/BDB033479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659525 EC50 6068 nM Low DOI: 10.7270/Q2474G4C 1