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BDBM633522

E3L031646
Internal ID: BDB031646
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB031646/BDB031646.sdf
Basic Properties
Compound ID
E3L031646
Internal ID
BDB031646
Molecular formula
C18H15N3O4S
Molecular weight
369.402000
Exact mass
369.078327
XLogP
2.9354
TPSA
112.0500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
LNUJCMQXCDSHNR-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)c1
Aliases
BDBM633522 (preferred) methyl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate (source_name) BDBM633522 (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:BDBM633522 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM633522 Open - 10.7270/Q2MW2N8C
PubChem CID155116653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)c3c(C#N)c[nH]c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031646/BDB031646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031646/BDB031646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031646/BDB031646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031646/BDB031646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031646/BDB031646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM633522 EC50 5500 nM Low DOI: 10.7270/Q2MW2N8C 1