< Back to small molecule database

BDBM50569196

E3L060820
Internal ID: BDB060820
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060820/BDB060820.sdf
Basic Properties
Compound ID
E3L060820
Internal ID
BDB060820
Molecular formula
C32H32FN7O4S
Molecular weight
629.718000
Exact mass
629.222052
XLogP
4.0277
TPSA
144.0500
HBA / HBD
10 / 2
Rotatable bonds
6
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
RPPZPHFJKKPEQR-UHFFFAOYSA-N
SMILES
Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc(N)cc3F)nc12
Aliases
BDBM50569196 (preferred) 2-[4-[[2-(4-Amino-2-fluorophenyl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (source_name) BDBM50569196 (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:BDBM50569196 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569196 Open - 10.1016/j.ejmech.2021.113357 PMID: 33740547
PubChem CID164620101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc(N)cc3F)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060820/BDB060820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060820/BDB060820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060820/BDB060820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060820/BDB060820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060820/BDB060820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50569196 IC50 40 nM High DOI: 10.1016/j.ejmech.2021.113357
PMID: 33740547 		1