< Back to small molecule database

BDBM659526

E3L033480
Internal ID: BDB033480
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033480/BDB033480.sdf
Basic Properties
Compound ID
E3L033480
Internal ID
BDB033480
Molecular formula
C17H17N5O4S
Molecular weight
387.421000
Exact mass
387.100125
XLogP
1.9923
TPSA
140.8700
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 6618.00000000 nM
1 activity record(s) imported
InChIKey
QEVCHONQQJDKHO-UHFFFAOYSA-N
SMILES
CCc1nc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)cn1CC(=O)O
Aliases
BDBM659526 (preferred) 2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-ethylimidazol-1-yl]acetic acid (source_name) BDBM659526 (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:BDBM659526 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659526 Open - 10.7270/Q2474G4C
PubChem CID170949596 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)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033480/BDB033480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033480/BDB033480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033480/BDB033480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033480/BDB033480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033480/BDB033480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659526 EC50 6618 nM Low DOI: 10.7270/Q2474G4C 1