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BDBM27697

E3L001113
Internal ID: BDB001113
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001113/BDB001113.sdf
Basic Properties
Compound ID
E3L001113
Internal ID
BDB001113
Molecular formula
C14H19N3O
Molecular weight
245.326000
Exact mass
245.152812
XLogP
2.2767
TPSA
50.6800
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 519.00000000 nM
1 activity record(s) imported
InChIKey
AKDCMZFIZSCRIX-UHFFFAOYSA-N
SMILES
Cc1nn(C(C)(C)C)c2[nH]c(=O)c3c(c12)CCC3
Aliases
BDBM27697 (preferred) 5-Tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one (source_name) BDBM27697 (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:BDBM27697 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27697 Open - 10.1016/j.bmcl.2008.07.091 PMID: 18713665
PubChem CID135875699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(C)(C)C)c2[nH]c(=O)c3c(c12)CCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001113/BDB001113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001113/BDB001113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001113/BDB001113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001113/BDB001113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001113/BDB001113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27697 IC50 519 nM Moderate DOI: 10.1016/j.bmcl.2008.07.091
PMID: 18713665 		1