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BDBM50499825

E3L057956
Internal ID: BDB057956
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057956/BDB057956.sdf
Basic Properties
Compound ID
E3L057956
Internal ID
BDB057956
Molecular formula
C26H26F2N6O2
Molecular weight
492.530000
Exact mass
492.208531
XLogP
3.9967
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 87.00000000 nM
1 activity record(s) imported
InChIKey
XPOZGODXWKHLKI-HNNXBMFYSA-N
SMILES
C[C@H]1Cn2c(nnc2C(C)(C)C)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
Aliases
BDBM50499825 (preferred) 4-[[3-[(6S)-3-tert-butyl-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one (source_name) BDBM50499825 (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:BDBM50499825 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499825 Open - 10.1016/j.bmcl.2015.10.079 PMID: 26546219
PubChem CID127041392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1Cn2c(nnc2C(C)(C)C)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057956/BDB057956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057956/BDB057956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057956/BDB057956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057956/BDB057956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057956/BDB057956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499825 EC50 87 nM High DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1