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BDBM633550

E3L031674
Internal ID: BDB031674
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB031674/BDB031674.sdf
Basic Properties
Compound ID
E3L031674
Internal ID
BDB031674
Molecular formula
C13H8ClN5O2S
Molecular weight
333.760000
Exact mass
333.008723
XLogP
2.2838
TPSA
111.5300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
SOHQDJOVCGJERA-UHFFFAOYSA-N
SMILES
N#Cc1cccc(S(=O)(=O)Nc2ncnc3[nH]cc(Cl)c23)c1
Aliases
BDBM633550 (preferred) N-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-cyanobenzenesulfonamide (source_name) BDBM633550 (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:BDBM633550 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM633550 Open - 10.7270/Q2MW2N8C
PubChem CID139366315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(S(=O)(=O)Nc2ncnc3[nH]cc(Cl)c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031674/BDB031674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031674/BDB031674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031674/BDB031674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031674/BDB031674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031674/BDB031674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM633550 EC50 >10000 nM Low DOI: 10.7270/Q2MW2N8C 1