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BDBM435443

E3L018126
Internal ID: BDB018126
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018126/BDB018126.sdf
Basic Properties
Compound ID
E3L018126
Internal ID
BDB018126
Molecular formula
C24H28N4O3
Molecular weight
420.513000
Exact mass
420.216141
XLogP
2.9518
TPSA
88.0600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
YFRRHPBZXLBANM-MRXNPFEDSA-N
SMILES
C[C@@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1cc2ccccc2c(=O)[nH]1
Aliases
BDBM435443 (preferred) 3-[(2R)-2-methyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-isoquinolin-1-one (source_name) BDBM435443 (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:BDBM435443 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435443 Open - 10.7270/Q2J968R4
PubChem CID129104025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1cc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018126/BDB018126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018126/BDB018126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018126/BDB018126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018126/BDB018126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018126/BDB018126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435443 IC50 1000 nM Moderate DOI: 10.7270/Q2J968R4 1