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BDBM50520034

E3L058969
Internal ID: BDB058969
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058969/BDB058969.sdf
Basic Properties
Compound ID
E3L058969
Internal ID
BDB058969
Molecular formula
C33H30F4N10O3
Molecular weight
690.662000
Exact mass
690.243848
XLogP
3.3000
TPSA
159.3500
HBA / HBD
11 / 2
Rotatable bonds
6
Heavy atoms / rings
50 / 7
Activity summary
IC50 unknown 9.50000000 nM
2 activity record(s) imported
InChIKey
QEEHFLKQODURKT-UHFFFAOYSA-N
SMILES
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
Aliases
BDBM50520034 (preferred) 4-[[3-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50520034 (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:BDBM50520034 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520034 Open - 10.1021/acs.jmedchem.9b00622; 10.7270/Q2XK8KKJ PMID: 31846325; 35051747
PubChem CID155551208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058969/BDB058969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058969/BDB058969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058969/BDB058969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058969/BDB058969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058969/BDB058969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50520034 IC50 9.5 nM Very high DOI: 10.1021/acs.jmedchem.9b00622
PMID: 31846325 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50520034 IC50 9.6 nM Very high DOI: 10.7270/Q2XK8KKJ
PMID: 35051747 		1