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BDBM371376

E3L016549
Internal ID: BDB016549
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016549/BDB016549.sdf
Basic Properties
Compound ID
E3L016549
Internal ID
BDB016549
Molecular formula
C13H13ClN2O2S
Molecular weight
296.779000
Exact mass
296.038626
XLogP
2.7190
TPSA
59.0600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
HJSXARKGWKUBAJ-UHFFFAOYSA-N
SMILES
CC1(NS(=O)(=O)c2ccc3ccnc(Cl)c3c2)CC1
Aliases
BDBM371376 (preferred) 1-Chloro-N-(1-methylcyclopropyl)isoquinoline-7-sulfonamide (source_name) BDBM371376 (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:BDBM371376 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371376 Open - 10.7270/Q21R6SSM
PubChem CID121398667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(NS(=O)(=O)c2ccc3ccnc(Cl)c3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016549/BDB016549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016549/BDB016549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016549/BDB016549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016549/BDB016549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016549/BDB016549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM371376 IC50 >150000 nM Low DOI: 10.7270/Q21R6SSM 1