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BDBM50314484

E3L052142
Internal ID: BDB052142
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052142/BDB052142.sdf
Basic Properties
Compound ID
E3L052142
Internal ID
BDB052142
Molecular formula
C22H30N2O2S
Molecular weight
386.561000
Exact mass
386.202799
XLogP
4.2067
TPSA
45.3300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
RIOGGQLIXYALOI-UHFFFAOYSA-N
SMILES
CC(C)CCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
Aliases
BDBM50314484 (preferred) 9-(1-isopentylpiperidin-4-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one (source_name) BDBM50314484 (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:BDBM50314484 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314484 Open - 10.1016/j.bmcl.2010.02.014 PMID: 20189385
PubChem CID42606718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052142/BDB052142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052142/BDB052142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052142/BDB052142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052142/BDB052142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052142/BDB052142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50314484 IC50 71 nM High DOI: 10.1016/j.bmcl.2010.02.014
PMID: 20189385 		1