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Parp1/2/tnks1/2-IN-1

E3L062083
Internal ID: BDB062083
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062083/BDB062083.sdf
Basic Properties
Compound ID
E3L062083
Internal ID
BDB062083
Molecular formula
C35H31FN6O5
Molecular weight
634.668000
Exact mass
634.233996
XLogP
4.9038
TPSA
136.7300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 0.25000000 nM
2 activity record(s) imported
InChIKey
JLVRTMBMCWYGAL-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1
Aliases
BDBM50594028 (preferred) Parp1/2/tnks1/2-IN-1 (source_name) BDBM50594028 (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:BDBM50594028 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594028 Open - 10.7270/Q2RB78MX; 10.7270/Q2XK8KKJ PMID: 35504210; 35051747
PubChem CID168277795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062083/BDB062083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062083/BDB062083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062083/BDB062083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062083/BDB062083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062083/BDB062083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594028 IC50 0.25 nM Very high DOI: 10.7270/Q2XK8KKJ
PMID: 35051747 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594028 IC50 0.25 nM Very high DOI: 10.7270/Q2RB78MX
PMID: 35504210 		1