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BDBM27502

E3L001009
Internal ID: BDB001009
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001009/BDB001009.sdf
Basic Properties
Compound ID
E3L001009
Internal ID
BDB001009
Molecular formula
C18H26N2O2
Molecular weight
302.418000
Exact mass
302.199428
XLogP
2.6174
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 53.00000000 nM
4 activity record(s) imported
InChIKey
RVOUDNBEIXGHJY-UHFFFAOYSA-N
SMILES
O=C1NCCc2c(OCCCCN3CCCCC3)cccc21
Aliases
BDBM27502 (preferred) 3,4-dihydro-5-(4-(1-piperidinyl)butoxy)-1(2H)-isoquinolinone (source_name) BDBM27502 (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:BDBM27502 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27502 Open - 10.1124/mol.108.048751; 10.1016/j.bmc.2014.12.017; 10.1016/j.bmc.2009.09.014; 10.7270/Q2JS9VNS PMID: 18809672; 25555733; 19800803; 32717529
PubChem CID9948349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c(OCCCCN3CCCCC3)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001009/BDB001009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001009/BDB001009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001009/BDB001009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001009/BDB001009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001009/BDB001009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27502 IC50 53 nM High DOI: 10.1016/j.bmc.2014.12.017
PMID: 25555733 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27502 IC50 10820 nM Low DOI: 10.1016/j.bmc.2009.09.014
PMID: 19800803 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27502 IC50 372 nM Moderate DOI: 10.1124/mol.108.048751
PMID: 18809672 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27502 IC50 150 nM Moderate DOI: 10.7270/Q2JS9VNS
PMID: 32717529 		1