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BDBM50569191

E3L060815
Internal ID: BDB060815
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060815/BDB060815.sdf
Basic Properties
Compound ID
E3L060815
Internal ID
BDB060815
Molecular formula
C32H31F3N8O4S
Molecular weight
680.713000
Exact mass
680.214107
XLogP
4.3024
TPSA
156.9400
HBA / HBD
11 / 2
Rotatable bonds
6
Heavy atoms / rings
48 / 7
Activity summary
IC50 unknown 101.00000000 nM
1 activity record(s) imported
InChIKey
KAPAUCQOBGHPCQ-UHFFFAOYSA-N
SMILES
Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc12
Aliases
BDBM50569191 (preferred) 2-[4-[[2-[6-Amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (source_name) BDBM50569191 (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:BDBM50569191 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569191 Open - 10.1016/j.ejmech.2021.113357 PMID: 33740547
PubChem CID164612621 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(-c3cnc(N)cc3C(F)(F)F)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060815/BDB060815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060815/BDB060815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060815/BDB060815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060815/BDB060815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060815/BDB060815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50569191 IC50 101 nM Moderate DOI: 10.1016/j.ejmech.2021.113357
PMID: 33740547 		1