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BDBM50520029

E3L058964
Internal ID: BDB058964
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058964/BDB058964.sdf
Basic Properties
Compound ID
E3L058964
Internal ID
BDB058964
Molecular formula
C35H30FN7O3
Molecular weight
615.669000
Exact mass
615.239416
XLogP
4.6264
TPSA
120.1000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
46 / 8
Activity summary
IC50 unknown 4.90000000 nM
1 activity record(s) imported
InChIKey
XCULREABYDORQQ-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2c(nc(-c3cccc4[nH]ccc34)nc2N2CCOCC2)C1
Aliases
BDBM50520029 (preferred) 4-[[4-fluoro-3-[2-(1H-indol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50520029 (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:BDBM50520029 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520029 Open - 10.1021/acs.jmedchem.9b00622 PMID: 31846325
PubChem CID155569079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2c(nc(-c3cccc4[nH]ccc34)nc2N2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058964/BDB058964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058964/BDB058964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058964/BDB058964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058964/BDB058964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058964/BDB058964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50520029 IC50 4.9 nM Very high DOI: 10.1021/acs.jmedchem.9b00622
PMID: 31846325 		1