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BDBM139646

E3L006067
Internal ID: BDB006067
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006067/BDB006067.sdf
Basic Properties
Compound ID
E3L006067
Internal ID
BDB006067
Molecular formula
C20H26N6O3
Molecular weight
398.467000
Exact mass
398.206639
XLogP
2.3214
TPSA
102.9200
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
JTTLRBNLRMFNRV-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1
Aliases
BDBM139646 (preferred) 4-(3-oxo-2,9-dihydro-3H-1,2,7,9-tetraaza-phenalen-8-ylmethyl)-[1,4]diazepane-1-carboxylic Acid Tert-Butyl Ester (source_name) BDBM139646 (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:BDBM139646 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139646 Open - 10.7270/Q21J98GF
PubChem CID135921328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006067/BDB006067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006067/BDB006067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006067/BDB006067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006067/BDB006067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006067/BDB006067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139646 IC50 51 nM High DOI: 10.7270/Q21J98GF 1