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BDBM466541

E3L019531
Internal ID: BDB019531
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB019531/BDB019531.sdf
Basic Properties
Compound ID
E3L019531
Internal ID
BDB019531
Molecular formula
C21H23N3O2
Molecular weight
349.434000
Exact mass
349.179027
XLogP
2.1897
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
Kd < 30.00000000 nM
2 activity record(s) imported
InChIKey
CPZFBGJDYPLHHM-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c1C(=O)N(CCCN1CCc3ccccc3C1)C2
Aliases
BDBM466541 (preferred) 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM466541 (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:BDBM466541 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM466541 Open - 10.7270/Q2BP05VW; 10.7270/Q20G3PCS
PubChem CID73774808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1C(=O)N(CCCN1CCc3ccccc3C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019531/BDB019531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019531/BDB019531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019531/BDB019531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019531/BDB019531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019531/BDB019531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM466541 Kd <30 nM High DOI: 10.7270/Q20G3PCS 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM466541 Kd <30 nM High DOI: 10.7270/Q2BP05VW 1