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BDBM50018705

E3L044000
Internal ID: BDB044000
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044000/BDB044000.sdf
Basic Properties
Compound ID
E3L044000
Internal ID
BDB044000
Molecular formula
C19H21N3O3S
Molecular weight
371.462000
Exact mass
371.130363
XLogP
2.1132
TPSA
74.4300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
ZNTLLJAZXHKDQU-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)NCCN2CCOCC2)sc2c1[nH]c(=O)c1ccccc12
Aliases
BDBM50018705 (preferred) 3-methyl-N-(2-morpholin-4-ylethyl)-5-oxo-4H-thieno[3,2-c]isoquinoline-2-carboxamide (source_name) BDBM50018705 (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:BDBM50018705 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018705 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID86298606 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)NCCN2CCOCC2)sc2c1[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044000/BDB044000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044000/BDB044000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044000/BDB044000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044000/BDB044000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044000/BDB044000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018705 IC50 83 nM High DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1