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BDBM675069

E3L033680
Internal ID: BDB033680
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB033680/BDB033680.sdf
Basic Properties
Compound ID
E3L033680
Internal ID
BDB033680
Molecular formula
C20H20F6N8O2
Molecular weight
518.422000
Exact mass
518.161341
XLogP
2.8314
TPSA
113.8500
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
MGVXZPZERCYIKA-NSHDSACASA-N
SMILES
C[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)Nc1cn[nH]c(=O)c1C(F)(F)F
Aliases
BDBM675069 (preferred) 5-(trifluoromethyl)-4-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-1H-pyridazin-6-one (source_name) BDBM675069 (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:BDBM675069 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM675069 Open - 10.7270/Q2T157X9
PubChem CID166132288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)Nc1cn[nH]c(=O)c1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033680/BDB033680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033680/BDB033680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033680/BDB033680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033680/BDB033680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033680/BDB033680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM675069 IC50 >1000 nM Moderate DOI: 10.7270/Q2T157X9 1