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BDBM139648

E3L006069
Internal ID: BDB006069
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006069/BDB006069.sdf
Basic Properties
Compound ID
E3L006069
Internal ID
BDB006069
Molecular formula
C15H18N6O
Molecular weight
298.350000
Exact mass
298.154209
XLogP
0.6739
TPSA
85.4100
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
IEZSFLLHKVJQPQ-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)N=C(CN1CCCNCC1)N2
Aliases
BDBM139648 (preferred) 8-[1,4]Diazepan-1-ylmethyl-2,9-dihydro-1,2,7,9-tetraaza-phenalen-3-one (source_name) BDBM139648 (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:BDBM139648 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139648 Open - 10.7270/Q21J98GF
PubChem CID135921330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)N=C(CN1CCCNCC1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006069/BDB006069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006069/BDB006069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006069/BDB006069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006069/BDB006069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006069/BDB006069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139648 IC50 41 nM High DOI: 10.7270/Q21J98GF 1