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BDBM317286

E3L014051
Internal ID: BDB014051
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014051/BDB014051.sdf
Basic Properties
Compound ID
E3L014051
Internal ID
BDB014051
Molecular formula
C26H27N5O4
Molecular weight
473.533000
Exact mass
473.206304
XLogP
2.6628
TPSA
115.8900
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
FWVKSMSZORBFPB-SFHVURJKSA-N
SMILES
CC(C)(C)C(=O)ON[C@@H](Cc1ccccc1)C(=O)N1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1
Aliases
BDBM317286 (preferred) [[(2S)-1-oxo-1-(8-oxo-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-3-yl)-3-phenylpropan-2-yl]amino] 2,2-dimethylpropanoate (source_name) BDBM317286 (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:BDBM317286 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM317286 Open - 10.7270/Q2CN75ZV
PubChem CID177666608 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C(=O)ON[C@@H](Cc1ccccc1)C(=O)N1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014051/BDB014051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014051/BDB014051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014051/BDB014051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014051/BDB014051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014051/BDB014051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM317286 IC50 100000 nM Low DOI: 10.7270/Q2CN75ZV 1