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BDBM50360926

E3L053947
Internal ID: BDB053947
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053947/BDB053947.sdf
Basic Properties
Compound ID
E3L053947
Internal ID
BDB053947
Molecular formula
C26H27N3O5
Molecular weight
461.518000
Exact mass
461.195071
XLogP
3.1496
TPSA
108.5700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
KFWVIZJMNZMAAO-UHFFFAOYSA-N
SMILES
CN(CC(=O)OC(C)(C)C)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
Aliases
BDBM50360926 (preferred) Tert-butyl 2-[[2-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-2-oxoethyl]-methylamino]acetate (source_name) BDBM50360926 (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:BDBM50360926 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360926 Open - 10.1016/j.bmcl.2011.11.032 PMID: 22153339
PubChem CID57390502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC(=O)OC(C)(C)C)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053947/BDB053947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053947/BDB053947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053947/BDB053947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053947/BDB053947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053947/BDB053947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50360926 IC50 19 nM High DOI: 10.1016/j.bmcl.2011.11.032
PMID: 22153339 		1