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BDBM694630

E3L034555
Internal ID: BDB034555
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034555/BDB034555.sdf
Basic Properties
Compound ID
E3L034555
Internal ID
BDB034555
Molecular formula
C21H22F7N7O2
Molecular weight
537.440000
Exact mass
537.172320
XLogP
2.6433
TPSA
98.3200
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
LXMVOWGBBQUTCO-UONOGXRCSA-N
SMILES
O=C(CC[C@@H]1C[C@H](F)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
Aliases
BDBM694630 (preferred) 3-[(2R,4S)-4-fluoro-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (source_name) BDBM694630 (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:BDBM694630 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM694630 Open - 10.7270/Q2N01BWP
PubChem CID167229187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CC[C@@H]1C[C@H](F)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/BDB034555/BDB034555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034555/BDB034555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034555/BDB034555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034555/BDB034555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034555/BDB034555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM694630 IC50 4 nM Very high DOI: 10.7270/Q2N01BWP 1