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BDBM50549403

E3L060365
Internal ID: BDB060365
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060365/BDB060365.sdf
Basic Properties
Compound ID
E3L060365
Internal ID
BDB060365
Molecular formula
C16H15FN4O
Molecular weight
298.321000
Exact mass
298.122989
XLogP
2.1226
TPSA
60.4900
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
22 / 5
Activity summary
EC50 unknown 55.00000000 nM
2 activity record(s) imported
InChIKey
NQRAYRDWMXKNOG-UHFFFAOYSA-N
SMILES
CC12CCCN1Cc1[nH]c3cc(F)cc4c3c1C2=NNC4=O
Aliases
BDBM50549403 (preferred) 14-Fluoro-7-methyl-3,9,10,19-tetrazapentacyclo[14.2.1.03,7.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one (source_name) BDBM50549403 (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:BDBM50549403 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549403 Open - 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID162650480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC12CCCN1Cc1[nH]c3cc(F)cc4c3c1C2=NNC4=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060365/BDB060365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060365/BDB060365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060365/BDB060365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060365/BDB060365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060365/BDB060365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549403 IC50 73 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549403 EC50 55 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1