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BDBM633520

E3L031644
Internal ID: BDB031644
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB031644/BDB031644.sdf
Basic Properties
Compound ID
E3L031644
Internal ID
BDB031644
Molecular formula
C16H14N4O2S
Molecular weight
326.381000
Exact mass
326.083747
XLogP
2.7310
TPSA
111.7700
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
WHYVLGDAUFGAHL-UHFFFAOYSA-N
SMILES
Cc1ccc(NS(=O)(=O)c2cccc(N)c2)c2[nH]cc(C#N)c12
Aliases
BDBM633520 (preferred) 3-amino-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide (source_name) BDBM633520 (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:BDBM633520 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM633520 Open - 10.7270/Q2MW2N8C
PubChem CID153190559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NS(=O)(=O)c2cccc(N)c2)c2[nH]cc(C#N)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031644/BDB031644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031644/BDB031644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031644/BDB031644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031644/BDB031644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031644/BDB031644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM633520 EC50 5500 nM Low DOI: 10.7270/Q2MW2N8C 1