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BDBM50616253

E3L063330
Internal ID: BDB063330
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063330/BDB063330.sdf
Basic Properties
Compound ID
E3L063330
Internal ID
BDB063330
Molecular formula
C22H26F6N8O2
Molecular weight
548.492000
Exact mass
548.208291
XLogP
2.0686
TPSA
110.3500
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 1130.00000000 nM
1 activity record(s) imported
InChIKey
USWFYVYRTUSELB-LSLKUGRBSA-N
SMILES
C[C@@H](CN1CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
Aliases
BDBM50616253 (preferred) 5-(trifluoromethyl)-4-[[(2S)-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one (source_name) BDBM50616253 (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:BDBM50616253 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616253 Open - 10.1021/acs.jmedchem.2c01452 PMID: 36576395
PubChem CID172470580 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](CN1CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063330/BDB063330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063330/BDB063330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063330/BDB063330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063330/BDB063330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063330/BDB063330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50616253 IC50 1130 nM Low DOI: 10.1021/acs.jmedchem.2c01452
PMID: 36576395 		1