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BDBM50260175

E3L050189
Internal ID: BDB050189
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050189/BDB050189.sdf
Basic Properties
Compound ID
E3L050189
Internal ID
BDB050189
Molecular formula
C26H27N3O2S
Molecular weight
445.588000
Exact mass
445.182398
XLogP
4.4273
TPSA
65.2000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 223.00000000 nM
1 activity record(s) imported
InChIKey
TWHIDIFDFYLCNE-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCC(Cc2ccccc2)CC1)c1cc2[nH]c(=O)c3ccccc3c2s1
Aliases
BDBM50260175 (preferred) N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-oxo-4H-thieno[3,2-c]isoquinoline-2-carboxamide (source_name) BDBM50260175 (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:BDBM50260175 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260175 Open - 10.1021/acs.jmedchem.6b01563 PMID: 28445046
PubChem CID137644168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCC(Cc2ccccc2)CC1)c1cc2[nH]c(=O)c3ccccc3c2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050189/BDB050189.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050189/BDB050189.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050189/BDB050189.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050189/BDB050189.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050189/BDB050189.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50260175 IC50 223 nM Moderate DOI: 10.1021/acs.jmedchem.6b01563
PMID: 28445046 		1