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BDBM435441

E3L018124
Internal ID: BDB018124
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018124/BDB018124.sdf
Basic Properties
Compound ID
E3L018124
Internal ID
BDB018124
Molecular formula
C25H30N4O3
Molecular weight
434.540000
Exact mass
434.231791
XLogP
3.3419
TPSA
88.0600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
SWIOCYMLKFHIEX-UHFFFAOYSA-N
SMILES
Cn1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3cc4ccccc4c(=O)[nH]3)CC2)cn1
Aliases
BDBM435441 (preferred) 3-[2,2-dimethyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-isoquinolin-1-one (source_name) BDBM435441 (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:BDBM435441 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435441 Open - 10.7270/Q2J968R4
PubChem CID129104029 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3cc4ccccc4c(=O)[nH]3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018124/BDB018124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018124/BDB018124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018124/BDB018124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018124/BDB018124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018124/BDB018124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435441 IC50 3400 nM Low DOI: 10.7270/Q2J968R4 1