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BDBM50549404

E3L060366
Internal ID: BDB060366
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060366/BDB060366.sdf
Basic Properties
Compound ID
E3L060366
Internal ID
BDB060366
Molecular formula
C17H16FN5O2
Molecular weight
341.346000
Exact mass
341.128803
XLogP
0.8487
TPSA
89.5900
HBA / HBD
4 / 3
Rotatable bonds
1
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 6.60000000 nM
2 activity record(s) imported
InChIKey
VGJWFKZVPZAJAX-JTQLQIEISA-N
SMILES
O=C1NN=C2CN(C(=O)[C@@H]3CCCN3)Cc3[nH]c4cc(F)cc1c4c32
Aliases
BDBM50549404 (preferred) 11-fluoro-3-[(2S)-pyrrolidine-2-carbonyl]-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) BDBM50549404 (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:BDBM50549404 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549404 Open - 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID162649500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NN=C2CN(C(=O)[C@@H]3CCCN3)Cc3[nH]c4cc(F)cc1c4c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060366/BDB060366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060366/BDB060366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060366/BDB060366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060366/BDB060366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060366/BDB060366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549404 IC50 6.6 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549404 EC50 12 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1