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BDBM610110

E3L030308
Internal ID: BDB030308
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB030308/BDB030308.sdf
Basic Properties
Compound ID
E3L030308
Internal ID
BDB030308
Molecular formula
C17H13N3O3S
Molecular weight
339.376000
Exact mass
339.067762
XLogP
2.9692
TPSA
87.9900
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
RKIQSEXOLYVOJH-UHFFFAOYSA-N
SMILES
Cc1cc(CNC(=O)c2ccc3c(c2)[nH]c(=O)c2ccsc23)no1
Aliases
BDBM610110 (preferred) N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-5H-thieno[3,2-c]quinoline-7-carboxamide (source_name) BDBM610110 (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:BDBM610110 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610110 Open - 10.7270/Q21N857Q
PubChem CID57664238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CNC(=O)c2ccc3c(c2)[nH]c(=O)c2ccsc23)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030308/BDB030308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030308/BDB030308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030308/BDB030308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030308/BDB030308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030308/BDB030308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM610110 IC50 500 nM Moderate DOI: 10.7270/Q21N857Q 1