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BDBM139659

E3L006079
Internal ID: BDB006079
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006079/BDB006079.sdf
Basic Properties
Compound ID
E3L006079
Internal ID
BDB006079
Molecular formula
C21H22N6O3S
Molecular weight
438.513000
Exact mass
438.147410
XLogP
1.7752
TPSA
110.7600
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
WCQTUVHOMVMRFB-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)N=C(CN1CCCN(S(=O)(=O)c3ccccc3)CC1)N2
Aliases
BDBM139659 (preferred) 11-[[4-(Benzenesulfonyl)-1,4-diazepan-1-yl]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (source_name) BDBM139659 (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:BDBM139659 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139659 Open - 10.7270/Q21J98GF
PubChem CID135921369 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(CN1CCCN(S(=O)(=O)c3ccccc3)CC1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006079/BDB006079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006079/BDB006079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006079/BDB006079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006079/BDB006079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006079/BDB006079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139659 IC50 20 nM High DOI: 10.7270/Q21J98GF 1