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BDBM50549410

E3L060372
Internal ID: BDB060372
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060372/BDB060372.sdf
Basic Properties
Compound ID
E3L060372
Internal ID
BDB060372
Molecular formula
C17H15FN4O2
Molecular weight
326.331000
Exact mass
326.117904
XLogP
1.8968
TPSA
77.5600
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 9.80000000 nM
2 activity record(s) imported
InChIKey
PWWCWMWEAAPENF-UHFFFAOYSA-N
SMILES
CC1(C(=O)N2CC3=NNC(=O)c4cc(F)cc5[nH]c(c3c45)C2)CC1
Aliases
BDBM50549410 (preferred) 11-Fluoro-3-(1-methylcyclopropanecarbonyl)-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) BDBM50549410 (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:BDBM50549410 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549410 Open - 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID162666779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C(=O)N2CC3=NNC(=O)c4cc(F)cc5[nH]c(c3c45)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060372/BDB060372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060372/BDB060372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060372/BDB060372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060372/BDB060372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060372/BDB060372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549410 IC50 9.8 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549410 EC50 15 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1