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BDBM694637

E3L034562
Internal ID: BDB034562
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034562/BDB034562.sdf
Basic Properties
Compound ID
E3L034562
Internal ID
BDB034562
Molecular formula
C25H23F6N7O3
Molecular weight
583.493000
Exact mass
583.176657
XLogP
2.9726
TPSA
107.5500
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 427.00000000 nM
1 activity record(s) imported
InChIKey
LVTXKTNJLIESPY-HKUYNNGSSA-N
SMILES
O=C([C@@H]1C[C@H](Oc2ccccc2)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
Aliases
BDBM694637 (preferred) 3-[(2S,4S)-4-phenoxy-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (source_name) BDBM694637 (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:BDBM694637 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM694637 Open - 10.7270/Q2N01BWP
PubChem CID167229022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C([C@@H]1C[C@H](Oc2ccccc2)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034562/BDB034562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034562/BDB034562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034562/BDB034562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034562/BDB034562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034562/BDB034562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM694637 IC50 427 nM Moderate DOI: 10.7270/Q2N01BWP 1