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BDBM50197582

E3L048216
Internal ID: BDB048216
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048216/BDB048216.sdf
Basic Properties
Compound ID
E3L048216
Internal ID
BDB048216
Molecular formula
C21H14BrN3O2S
Molecular weight
452.333000
Exact mass
450.999010
XLogP
4.8878
TPSA
74.8500
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
28 / 6
Activity summary
IC50 unknown 84.00000000 nM
1 activity record(s) imported
InChIKey
IYTKICULFNOBMF-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)c(Br)s1
Aliases
BDBM50197582 (preferred) 15-(5-Bromo-2-methyl-1,3-thiazol-4-yl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione (source_name) BDBM50197582 (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:BDBM50197582 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197582 Open - 10.1016/j.bmcl.2006.10.010 PMID: 17074482
PubChem CID44440326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)c(Br)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048216/BDB048216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048216/BDB048216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048216/BDB048216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048216/BDB048216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048216/BDB048216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50197582 IC50 84 nM High DOI: 10.1016/j.bmcl.2006.10.010
PMID: 17074482 		1