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BDBM50120733

E3L046107
Internal ID: BDB046107
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046107/BDB046107.sdf
Basic Properties
Compound ID
E3L046107
Internal ID
BDB046107
Molecular formula
C18H16N2OS
Molecular weight
308.406000
Exact mass
308.098334
XLogP
3.8427
TPSA
44.8900
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
Ki unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
OFJMEKODNHGXEK-UHFFFAOYSA-N
SMILES
CSc1ccccc1-c1[nH]c2cccc3c2c1CCNC3=O
Aliases
BDBM50120733 (preferred) 2-(2-Methylsulfanyl-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one (source_name) BDBM50120733 (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:BDBM50120733 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120733 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID10881392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccccc1-c1[nH]c2cccc3c2c1CCNC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046107/BDB046107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046107/BDB046107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046107/BDB046107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046107/BDB046107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046107/BDB046107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120733 Ki 32 nM High DOI: 10.1021/jm020259n
PMID: 12408707 		1