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Parp/PI3K-IN-1

E3L058972
Internal ID: BDB058972
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058972/BDB058972.sdf
Basic Properties
Compound ID
E3L058972
Internal ID
BDB058972
Molecular formula
C33H28F4N8O3
Molecular weight
660.632000
Exact mass
660.222050
XLogP
4.1411
TPSA
143.2200
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
48 / 7
Activity summary
IC50 unknown 4.90000000 nM
2 activity record(s) imported
InChIKey
LIQDGVXNWJAUNO-UHFFFAOYSA-N
SMILES
Nc1cc(C(F)(F)F)c(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
Aliases
BDBM50520037 (preferred) Parp/PI3K-IN-1 (source_name) BDBM50520037 (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:BDBM50520037 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520037 Open - 10.1021/acs.jmedchem.9b00622; 10.7270/Q2XK8KKJ PMID: 31846325; 35051747
PubChem CID146014481 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(C(F)(F)F)c(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058972/BDB058972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058972/BDB058972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058972/BDB058972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058972/BDB058972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058972/BDB058972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50520037 IC50 6 nM Very high DOI: 10.1021/acs.jmedchem.9b00622
PMID: 31846325 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50520037 IC50 4.9 nM Very high DOI: 10.7270/Q2XK8KKJ
PMID: 35051747 		1