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BDBM50645126

E3L065010
Internal ID: BDB065010
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065010/BDB065010.sdf
Basic Properties
Compound ID
E3L065010
Internal ID
BDB065010
Molecular formula
C23H30FN3O2
Molecular weight
399.510000
Exact mass
399.232205
XLogP
2.9082
TPSA
52.6500
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 22000.00000000 nM
1 activity record(s) imported
InChIKey
DQYMWLNPJQWTSD-LEWJYISDSA-N
SMILES
O=C1N[C@H](C2CC2)[C@@H](C(=O)N2CCC(N3CCCCC3)CC2)c2ccc(F)cc21
Aliases
BDBM50645126 (preferred) (3R,4S)-3-cyclopropyl-7-fluoro-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one (source_name) BDBM50645126 (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:BDBM50645126 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645126 Open - 10.7270/Q2QC086X PMID: 38838546
PubChem CID177377072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N[C@H](C2CC2)[C@@H](C(=O)N2CCC(N3CCCCC3)CC2)c2ccc(F)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065010/BDB065010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065010/BDB065010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065010/BDB065010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065010/BDB065010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065010/BDB065010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50645126 IC50 22000 nM Low DOI: 10.7270/Q2QC086X
PMID: 38838546 		1