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BDBM50499832

E3L057963
Internal ID: BDB057963
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057963/BDB057963.sdf
Basic Properties
Compound ID
E3L057963
Internal ID
BDB057963
Molecular formula
C23H19F3N6O2
Molecular weight
468.439000
Exact mass
468.152159
XLogP
3.3412
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
EC50 > 11000.00000000 nM
1 activity record(s) imported
InChIKey
ABVDCRPDOUVOTD-CYBMUJFWSA-N
SMILES
C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Aliases
BDBM50499832 (preferred) 4-[[3-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50499832 (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:BDBM50499832 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499832 Open - 10.1016/j.bmcl.2015.10.079 PMID: 26546219
PubChem CID127039473 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057963/BDB057963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057963/BDB057963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057963/BDB057963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057963/BDB057963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057963/BDB057963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499832 EC50 >11000 nM Low DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1