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BDBM659444

E3L033400
Internal ID: BDB033400
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB033400/BDB033400.sdf
Basic Properties
Compound ID
E3L033400
Internal ID
BDB033400
Molecular formula
C16H17N5O2S
Molecular weight
343.412000
Exact mass
343.110296
XLogP
2.9953
TPSA
114.4300
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 520.00000000 nM
1 activity record(s) imported
InChIKey
LKTHLGKEEHZRMK-UHFFFAOYSA-N
SMILES
Cc1ccc(NS(=O)(=O)c2c[nH]c(C(C)C)n2)c2[nH]cc(C#N)c12
Aliases
BDBM659444 (preferred) N-(3-cyano-4-methyl-1H-indol-7-yl)-2-propan-2-yl-1H-imidazole-5-sulfonamide (source_name) BDBM659444 (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:BDBM659444 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM659444 Open - 10.7270/Q2474G4C
PubChem CID171664607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NS(=O)(=O)c2c[nH]c(C(C)C)n2)c2[nH]cc(C#N)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033400/BDB033400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033400/BDB033400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033400/BDB033400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033400/BDB033400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033400/BDB033400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM659444 EC50 520 nM Moderate DOI: 10.7270/Q2474G4C 1