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BDBM421539

E3L017746
Internal ID: BDB017746
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017746/BDB017746.sdf
Basic Properties
Compound ID
E3L017746
Internal ID
BDB017746
Molecular formula
C21H23N5O2S3
Molecular weight
473.649000
Exact mass
473.101388
XLogP
4.2854
TPSA
89.7700
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
JARZVIBTIBGCGT-UHFFFAOYSA-N
SMILES
Cc1nnc(-n2cc(Cc3sc(C)nc3C)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1
Aliases
BDBM421539 (preferred) 3-[(2,4-Dimethylthiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide (source_name) BDBM421539 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM421539 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM421539 Open - 10.7270/Q26112QF
PubChem CID121415898 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(-n2cc(Cc3sc(C)nc3C)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017746/BDB017746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017746/BDB017746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017746/BDB017746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017746/BDB017746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017746/BDB017746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM421539 IC50 >150000 nM Low DOI: 10.7270/Q26112QF 1