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BDBM610104

E3L030305
Internal ID: BDB030305
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030305/BDB030305.sdf
Basic Properties
Compound ID
E3L030305
Internal ID
BDB030305
Molecular formula
C21H23N3O4S
Molecular weight
413.499000
Exact mass
413.140927
XLogP
3.4357
TPSA
82.7100
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
IEWWJVBECSMPFU-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)c2ccsc23)CC1
Aliases
BDBM610104 (preferred) tert-butyl 4-(4-oxo-5H-thieno[3,2-c]quinoline-7-carbonyl)piperazine-1-carboxylate (source_name) BDBM610104 (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:BDBM610104 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610104 Open - 10.7270/Q21N857Q
PubChem CID57664290 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)c2ccsc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030305/BDB030305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030305/BDB030305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030305/BDB030305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030305/BDB030305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030305/BDB030305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610104 IC50 300 nM Moderate DOI: 10.7270/Q21N857Q 1