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BDBM50593625

E3L062041
Internal ID: BDB062041
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062041/BDB062041.sdf
Basic Properties
Compound ID
E3L062041
Internal ID
BDB062041
Molecular formula
C15H17N3O2
Molecular weight
271.320000
Exact mass
271.132077
XLogP
1.4662
TPSA
73.9900
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CEPPOYASQJVNOB-JTQLQIEISA-N
SMILES
O=C(Nc1cccc2c(=O)[nH]ccc12)[C@H]1CCCNC1
Aliases
BDBM50593625 (preferred) (3S)-N-(1-oxo-2H-isoquinolin-5-yl)piperidine-3-carboxamide (source_name) BDBM50593625 (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:BDBM50593625 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593625 Open - 10.7270/Q27H1PK7 PMID: 35306814
PubChem CID168280387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc2c(=O)[nH]ccc12)[C@H]1CCCNC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062041/BDB062041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062041/BDB062041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062041/BDB062041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062041/BDB062041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062041/BDB062041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50593625 IC50 >10000 nM Low DOI: 10.7270/Q27H1PK7
PMID: 35306814 		1