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BDBM139666

E3L006086
Internal ID: BDB006086
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006086/BDB006086.sdf
Basic Properties
Compound ID
E3L006086
Internal ID
BDB006086
Molecular formula
C21H21N5O3
Molecular weight
391.431000
Exact mass
391.164440
XLogP
2.4541
TPSA
91.8400
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
NSZFUOFCFIBXNF-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1OC)CCN(CC1=Nc3cccc4c(=O)[nH]nc(c34)N1)C2
Aliases
BDBM139666 (preferred) 11-[(5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (source_name) BDBM139666 (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:BDBM139666 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139666 Open - 10.7270/Q21J98GF
PubChem CID135921385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1OC)CCN(CC1=Nc3cccc4c(=O)[nH]nc(c34)N1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006086/BDB006086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006086/BDB006086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006086/BDB006086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006086/BDB006086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006086/BDB006086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139666 IC50 49 nM High DOI: 10.7270/Q21J98GF 1