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Parp-1/2-IN-1

E3L061782
Internal ID: BDB061782
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061782/BDB061782.sdf
Basic Properties
Compound ID
E3L061782
Internal ID
BDB061782
Molecular formula
C24H27FN4O3
Molecular weight
438.503000
Exact mass
438.206719
XLogP
2.4335
TPSA
78.4100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 0.51000000 nM
2 activity record(s) imported
InChIKey
NLWYFXIKIPVWHJ-QGZVFWFLSA-N
SMILES
CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC
Aliases
BDBM50586797 (preferred) Parp-1/2-IN-1 (source_name) BDBM50586797 (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:BDBM50586797 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586797 Open - 10.1021/acs.jmedchem.1c01522 PMID: 34748333
PubChem CID130292366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061782/BDB061782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061782/BDB061782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061782/BDB061782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061782/BDB061782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061782/BDB061782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586797 IC50 0.51 nM Very high DOI: 10.1021/acs.jmedchem.1c01522
PMID: 34748333 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586797 Kd 1.9 nM Very high DOI: 10.1021/acs.jmedchem.1c01522
PMID: 34748333 		1