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BDBM50018746

E3L044007
Internal ID: BDB044007
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044007/BDB044007.sdf
Basic Properties
Compound ID
E3L044007
Internal ID
BDB044007
Molecular formula
C20H24N4O4S
Molecular weight
416.503000
Exact mass
416.151826
XLogP
1.5158
TPSA
95.4800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
FLVOEVWPISBNNH-UHFFFAOYSA-N
SMILES
CC(C)S(=O)(=O)N1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1
Aliases
BDBM50018746 (preferred) 1-methyl-2-(4-propan-2-ylsulfonylpiperazine-1-carbonyl)-4H-pyrrolo[3,2-c]isoquinolin-5-one (source_name) BDBM50018746 (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:BDBM50018746 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018746 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)N1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044007/BDB044007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044007/BDB044007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044007/BDB044007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044007/BDB044007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044007/BDB044007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018746 IC50 600 nM Moderate DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1