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BDBM370915

E3L016530
Internal ID: BDB016530
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016530/BDB016530.sdf
Basic Properties
Compound ID
E3L016530
Internal ID
BDB016530
Molecular formula
C17H21N3O4S
Molecular weight
363.439000
Exact mass
363.125277
XLogP
0.9410
TPSA
90.1700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
DSMVOEJLVLRBBD-UHFFFAOYSA-N
SMILES
Cn1c(=O)c(=O)n(CC2CC2)c2ccc(S(=O)(=O)NC3(C)CC3)cc21
Aliases
BDBM370915 (preferred) 1-(cyclopropylmethyl)-4-methyl-N-(1-methylcyclopropyl)-2,3-dioxoquinoxaline-6-sulfonamide (source_name) BDBM370915 (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:BDBM370915 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM370915 Open - 10.7270/Q21R6SSM
PubChem CID121398273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c(=O)n(CC2CC2)c2ccc(S(=O)(=O)NC3(C)CC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016530/BDB016530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016530/BDB016530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016530/BDB016530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016530/BDB016530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016530/BDB016530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM370915 IC50 >150000 nM Low DOI: 10.7270/Q21R6SSM 1