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BDBM50486664

E3L057649
Internal ID: BDB057649
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057649/BDB057649.sdf
Basic Properties
Compound ID
E3L057649
Internal ID
BDB057649
Molecular formula
C15H17N3O2S
Molecular weight
303.387000
Exact mass
303.104148
XLogP
1.0059
TPSA
87.9800
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
MJLAGSXFWMJQNH-UHFFFAOYSA-N
SMILES
NCCNC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
Aliases
BDBM50486664 (preferred) N-(2-aminoethyl)-5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide (source_name) BDBM50486664 (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:BDBM50486664 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486664 Open - 10.1007/s00044-011-9673-6
PubChem CID76308159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCNC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057649/BDB057649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057649/BDB057649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057649/BDB057649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057649/BDB057649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057649/BDB057649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50486664 IC50 17 nM High DOI: 10.1007/s00044-011-9673-6 1