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BDBM694631

E3L034556
Internal ID: BDB034556
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034556/BDB034556.sdf
Basic Properties
Compound ID
E3L034556
Internal ID
BDB034556
Molecular formula
C22H25F6N7O3
Molecular weight
549.476000
Exact mass
549.192307
XLogP
2.3202
TPSA
107.5500
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
MJPLTIGFNFYZIV-HUUCEWRRSA-N
SMILES
CO[C@@H]1C[C@@H](CCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)N(c2cc(C(F)(F)F)c(=O)[nH]n2)C1
Aliases
BDBM694631 (preferred) 3-[(2R,4R)-4-methoxy-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) BDBM694631 (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:BDBM694631 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM694631 Open - 10.7270/Q2N01BWP
PubChem CID167229134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H]1C[C@@H](CCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)N(c2cc(C(F)(F)F)c(=O)[nH]n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034556/BDB034556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034556/BDB034556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034556/BDB034556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034556/BDB034556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034556/BDB034556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM694631 IC50 18 nM High DOI: 10.7270/Q2N01BWP 1