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BDBM50018706

E3L044001
Internal ID: BDB044001
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044001/BDB044001.sdf
Basic Properties
Compound ID
E3L044001
Internal ID
BDB044001
Molecular formula
C19H21N3O2S
Molecular weight
355.463000
Exact mass
355.135448
XLogP
2.8768
TPSA
65.2000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 248.00000000 nM
1 activity record(s) imported
InChIKey
MTOBQDMETSTOTD-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)NCCN2CCCC2)sc2c1[nH]c(=O)c1ccccc12
Aliases
BDBM50018706 (preferred) 3-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-thieno[3,2-c]isoquinoline-2-carboxamide (source_name) BDBM50018706 (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:BDBM50018706 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018706 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)NCCN2CCCC2)sc2c1[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044001/BDB044001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044001/BDB044001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044001/BDB044001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044001/BDB044001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044001/BDB044001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018706 IC50 248 nM Moderate DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1