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BDBM50549406

E3L060368
Internal ID: BDB060368
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060368/BDB060368.sdf
Basic Properties
Compound ID
E3L060368
Internal ID
BDB060368
Molecular formula
C15H13FN4O3S
Molecular weight
348.359000
Exact mass
348.069239
XLogP
1.0623
TPSA
94.6300
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
JJIUFASTARPKEE-UHFFFAOYSA-N
SMILES
O=C1NN=C2CN(S(=O)(=O)C3CC3)Cc3[nH]c4cc(F)cc1c4c32
Aliases
BDBM50549406 (preferred) 3-Cyclopropylsulfonyl-11-fluoro-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (source_name) BDBM50549406 (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:BDBM50549406 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549406 Open - 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID162651650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NN=C2CN(S(=O)(=O)C3CC3)Cc3[nH]c4cc(F)cc1c4c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060368/BDB060368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060368/BDB060368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060368/BDB060368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060368/BDB060368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060368/BDB060368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549406 IC50 8 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549406 EC50 9.3 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1