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BDBM50314491

E3L052149
Internal ID: BDB052149
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052149/BDB052149.sdf
Basic Properties
Compound ID
E3L052149
Internal ID
BDB052149
Molecular formula
C27H33N3O2S
Molecular weight
463.647000
Exact mass
463.229348
XLogP
4.4693
TPSA
48.5700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NWIRJPXLBDDVLL-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(CCN2CCC(Oc3ccc4[nH]c(=O)c5c(c4c3)CCSC5)CC2)cc1
Aliases
BDBM50314491 (preferred) 9-(1-(4-(dimethylamino)phenethyl)piperidin-4-yloxy)-4,6-dihydro-1H-thiopyrano[3,4-c]quinolin-5(2H)-one (source_name) BDBM50314491 (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:BDBM50314491 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314491 Open - 10.1016/j.bmcl.2010.02.014 PMID: 20189385
PubChem CID46884210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(CCN2CCC(Oc3ccc4[nH]c(=O)c5c(c4c3)CCSC5)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052149/BDB052149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052149/BDB052149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052149/BDB052149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052149/BDB052149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052149/BDB052149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50314491 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2010.02.014
PMID: 20189385 		1