< Back to small molecule database

BDBM50197590

E3L048224
Internal ID: BDB048224
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048224/BDB048224.sdf
Basic Properties
Compound ID
E3L048224
Internal ID
BDB048224
Molecular formula
C26H24N4O3S
Molecular weight
472.570000
Exact mass
472.156912
XLogP
4.6233
TPSA
103.9500
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
PRDNKGWJUPXSQT-UHFFFAOYSA-N
SMILES
CCCCC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
Aliases
BDBM50197590 (preferred) N-[[4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-1,3-thiazol-2-yl]methyl]pentanamide (source_name) BDBM50197590 (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:BDBM50197590 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197590 Open - 10.1016/j.bmcl.2006.10.010 PMID: 17074482
PubChem CID44440341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(=O)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/BDB048224/BDB048224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048224/BDB048224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048224/BDB048224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048224/BDB048224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048224/BDB048224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50197590 IC50 56 nM High DOI: 10.1016/j.bmcl.2006.10.010
PMID: 17074482 		1