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BDBM139685

E3L006104
Internal ID: BDB006104
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006104/BDB006104.sdf
Basic Properties
Compound ID
E3L006104
Internal ID
BDB006104
Molecular formula
C15H17N5O3
Molecular weight
315.333000
Exact mass
315.133139
XLogP
1.9033
TPSA
108.4700
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
LUXCCQGRBOTZCH-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCC1=Nc2cccc3c(=O)[nH]nc(c23)N1
Aliases
BDBM139685 (preferred) tert-butyl N-[(4-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-11-yl)methyl]carbamate (source_name) BDBM139685 (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:BDBM139685 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139685 Open - 10.7270/Q21J98GF
PubChem CID135921442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCC1=Nc2cccc3c(=O)[nH]nc(c23)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006104/BDB006104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006104/BDB006104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006104/BDB006104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006104/BDB006104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006104/BDB006104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139685 IC50 47 nM High DOI: 10.7270/Q21J98GF 1