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BDBM50569189

E3L060813
Internal ID: BDB060813
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060813/BDB060813.sdf
Basic Properties
Compound ID
E3L060813
Internal ID
BDB060813
Molecular formula
C29H29N9O4S
Molecular weight
599.677000
Exact mass
599.206321
XLogP
2.3702
TPSA
169.8300
HBA / HBD
12 / 2
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
WARUZPFHLRLCHE-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5s4)CC3)oc12
Aliases
BDBM50569189 (preferred) 2-[4-[[2-(2-Aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (source_name) BDBM50569189 (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:BDBM50569189 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50569189 Open - 10.1016/j.ejmech.2021.113357 PMID: 33740547
PubChem CID164619420 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5s4)CC3)oc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060813/BDB060813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060813/BDB060813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060813/BDB060813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060813/BDB060813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060813/BDB060813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50569189 IC50 2 nM Very high DOI: 10.1016/j.ejmech.2021.113357
PMID: 33740547 		1