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BDBM50499837

E3L057968
Internal ID: BDB057968
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057968/BDB057968.sdf
Basic Properties
Compound ID
E3L057968
Internal ID
BDB057968
Molecular formula
C25H24F2N6O2
Molecular weight
478.503000
Exact mass
478.192880
XLogP
3.8226
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 102.00000000 nM
1 activity record(s) imported
InChIKey
YXXLWOCQYWVSHE-HNNXBMFYSA-N
SMILES
CC(C)c1nnc2n1C[C@H](C)N(C(=O)c1cccc(C(F)(F)c3n[nH]c(=O)c4ccccc34)c1)C2
Aliases
BDBM50499837 (preferred) 4-[difluoro-[3-[(6S)-6-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50499837 (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:BDBM50499837 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499837 Open - 10.1016/j.bmcl.2015.10.079 PMID: 26546219
PubChem CID127041390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nnc2n1C[C@H](C)N(C(=O)c1cccc(C(F)(F)c3n[nH]c(=O)c4ccccc34)c1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057968/BDB057968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057968/BDB057968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057968/BDB057968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057968/BDB057968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057968/BDB057968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499837 EC50 102 nM Moderate DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1