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BDBM50197605

E3L048239
Internal ID: BDB048239
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048239/BDB048239.sdf
Basic Properties
Compound ID
E3L048239
Internal ID
BDB048239
Molecular formula
C25H22N4O4S
Molecular weight
474.542000
Exact mass
474.136176
XLogP
3.5515
TPSA
138.1700
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
VZPKWLYKBRDPJY-UHFFFAOYSA-N
SMILES
NC(CCCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1)C(=O)O
Aliases
BDBM50197605 (preferred) 2-amino-5-[4-(4,6-dioxo-2,3,4,5,6,11-hexahydro-1H-5,11-diaza-benzo[a]trinden-8-yl)-thiazol-2-yl]-pentanoic acid trifluoro-acetic acid salt (source_name) BDBM50197605 (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:BDBM50197605 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197605 Open - 10.1016/j.bmcl.2006.10.010 PMID: 17074482
PubChem CID44440361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(CCCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048239/BDB048239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048239/BDB048239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048239/BDB048239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048239/BDB048239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048239/BDB048239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50197605 IC50 22 nM High DOI: 10.1016/j.bmcl.2006.10.010
PMID: 17074482 		1