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BDBM370991

E3L016534
Internal ID: BDB016534
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016534/BDB016534.sdf
Basic Properties
Compound ID
E3L016534
Internal ID
BDB016534
Molecular formula
C16H20N4O3S
Molecular weight
348.428000
Exact mass
348.125611
XLogP
1.3541
TPSA
95.1600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
RKWJFJCIRUEBIC-UHFFFAOYSA-N
SMILES
CC1(NS(=O)(=O)c2ccc3nc(N4CCCC4)[nH]c(=O)c3c2)CC1
Aliases
BDBM370991 (preferred) N-(1-methylcyclopropyl)-4-oxo-2-pyrrolidin-1-yl-3H-quinazoline-6-sulfonamide (source_name) BDBM370991 (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:BDBM370991 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM370991 Open - 10.7270/Q21R6SSM
PubChem CID137108820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(NS(=O)(=O)c2ccc3nc(N4CCCC4)[nH]c(=O)c3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016534/BDB016534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016534/BDB016534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016534/BDB016534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016534/BDB016534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016534/BDB016534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM370991 IC50 >150000 nM Low DOI: 10.7270/Q21R6SSM 1