< Back to small molecule database

BDBM50549304

E3L060361
Internal ID: BDB060361
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060361/BDB060361.sdf
Basic Properties
Compound ID
E3L060361
Internal ID
BDB060361
Molecular formula
C19H21ClN4OS
Molecular weight
388.924000
Exact mass
388.112460
XLogP
4.0480
TPSA
72.4200
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 1034.00000000 nM
1 activity record(s) imported
InChIKey
RTEIHWPKPABPJZ-UHFFFAOYSA-N
SMILES
CC(C)(C)C1NCCc2cc(-c3cnn4c(C(N)=O)cc(Cl)c4c3)sc21
Aliases
BDBM50549304 (preferred) 3-(7-Tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-5-chloropyrrolo[1,2-b]pyridazine-7-carboxamide (source_name) BDBM50549304 (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:BDBM50549304 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549304 Open - 10.1016/j.bmcl.2020.127710 PMID: 33246105
PubChem CID162645119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C1NCCc2cc(-c3cnn4c(C(N)=O)cc(Cl)c4c3)sc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060361/BDB060361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060361/BDB060361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060361/BDB060361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060361/BDB060361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060361/BDB060361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549304 IC50 1034 nM Low DOI: 10.1016/j.bmcl.2020.127710
PMID: 33246105 		1