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BDBM50562647

E3L060643
Internal ID: BDB060643
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060643/BDB060643.sdf
Basic Properties
Compound ID
E3L060643
Internal ID
BDB060643
Molecular formula
C26H27N9O4
Molecular weight
529.561000
Exact mass
529.218600
XLogP
1.1599
TPSA
169.8300
HBA / HBD
11 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
XDVDXJJYSVRAJX-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5ccc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
Aliases
BDBM50562647 (preferred) 2-[4-[4-(6-Amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (source_name) BDBM50562647 (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:BDBM50562647 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562647 Open - 10.1016/j.ejmech.2020.113054 PMID: 33309164
PubChem CID138667943 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5ccc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060643/BDB060643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060643/BDB060643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060643/BDB060643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060643/BDB060643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060643/BDB060643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50562647 IC50 11 nM High DOI: 10.1016/j.ejmech.2020.113054
PMID: 33309164 		1