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BDBM139680

E3L006100
Internal ID: BDB006100
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006100/BDB006100.sdf
Basic Properties
Compound ID
E3L006100
Internal ID
BDB006100
Molecular formula
C22H24N6O4S
Molecular weight
468.539000
Exact mass
468.157974
XLogP
1.7838
TPSA
119.9900
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
IFAJMHIPVBMFOF-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N2CCCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1
Aliases
BDBM139680 (preferred) 11-[[4-(4-Methoxyphenyl)sulfonyl-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) BDBM139680 (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:BDBM139680 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139680 Open - 10.7270/Q21J98GF
PubChem CID135921426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N2CCCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006100/BDB006100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006100/BDB006100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006100/BDB006100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006100/BDB006100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006100/BDB006100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139680 IC50 22 nM High DOI: 10.7270/Q21J98GF 1