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BDBM50549298

E3L060355
Internal ID: BDB060355
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060355/BDB060355.sdf
Basic Properties
Compound ID
E3L060355
Internal ID
BDB060355
Molecular formula
C15H13ClN4OS
Molecular weight
332.816000
Exact mass
332.049860
XLogP
2.4608
TPSA
72.4200
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 7.20000000 nM
1 activity record(s) imported
InChIKey
QFZBUSJLFWEDKO-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cl)c2cc(-c3cc4c(s3)CCNC4)cnn12
Aliases
BDBM50549298 (preferred) 5-Chloro-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide (source_name) BDBM50549298 (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:BDBM50549298 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549298 Open - 10.1016/j.bmcl.2020.127710 PMID: 33246105
PubChem CID162658227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(Cl)c2cc(-c3cc4c(s3)CCNC4)cnn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060355/BDB060355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060355/BDB060355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060355/BDB060355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060355/BDB060355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060355/BDB060355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549298 IC50 7.2 nM Very high DOI: 10.1016/j.bmcl.2020.127710
PMID: 33246105 		1