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BDBM50197609

E3L048243
Internal ID: BDB048243
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048243/BDB048243.sdf
Basic Properties
Compound ID
E3L048243
Internal ID
BDB048243
Molecular formula
C21H16N4O2S
Molecular weight
388.452000
Exact mass
388.099397
XLogP
3.2756
TPSA
100.8700
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
28 / 6
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
JZYNWHRFWFSKBO-UHFFFAOYSA-N
SMILES
NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
Aliases
BDBM50197609 (preferred) 8-(2-Aminomethyl-thiazol-4-yl)-1,2,3,11-tetrahydro-5,11-diaza-benzo[a]trindene-4,6-dione; hydrobromide (source_name) BDBM50197609 (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:BDBM50197609 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197609 Open - 10.1016/j.bmcl.2006.10.010 PMID: 17074482
PubChem CID44440329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048243/BDB048243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048243/BDB048243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048243/BDB048243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048243/BDB048243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048243/BDB048243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50197609 IC50 42 nM High DOI: 10.1016/j.bmcl.2006.10.010
PMID: 17074482 		1