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BDBM50520040

E3L058975
Internal ID: BDB058975
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058975/BDB058975.sdf
Basic Properties
Compound ID
E3L058975
Internal ID
BDB058975
Molecular formula
C31H28FN9O3
Molecular weight
593.623000
Exact mass
593.229914
XLogP
2.5173
TPSA
156.1100
HBA / HBD
10 / 2
Rotatable bonds
5
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 2.60000000 nM
2 activity record(s) imported
InChIKey
CRTCKATZPLYUCW-UHFFFAOYSA-N
SMILES
Nc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
Aliases
BDBM50520040 (preferred) 4-[[3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50520040 (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:BDBM50520040 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520040 Open - 10.1021/acs.jmedchem.9b00622; 10.7270/Q2XK8KKJ PMID: 31846325; 35051747
PubChem CID155513410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc(-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/BDB058975/BDB058975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058975/BDB058975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058975/BDB058975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058975/BDB058975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058975/BDB058975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50520040 IC50 3.8 nM Very high DOI: 10.7270/Q2XK8KKJ
PMID: 35051747 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50520040 IC50 2.6 nM Very high DOI: 10.1021/acs.jmedchem.9b00622
PMID: 31846325 		1