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BDBM50220857

E3L048846
Internal ID: BDB048846
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048846/BDB048846.sdf
Basic Properties
Compound ID
E3L048846
Internal ID
BDB048846
Molecular formula
C25H27N3O
Molecular weight
385.511000
Exact mass
385.215412
XLogP
4.7386
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 8400.00000000 nM
1 activity record(s) imported
InChIKey
COEAISAKKLHJPC-MEMLXQNLSA-N
SMILES
O=c1[nH]c([C@H]2CC[C@H](N3CC=C(c4ccccc4)CC3)CC2)nc2ccccc12
Aliases
BDBM50220857 (preferred) BDBM50220857 (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:BDBM50220857 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50220857 Open - 10.1016/j.bmcl.2007.07.091 PMID: 17804225
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c([C@H]2CC[C@H](N3CC=C(c4ccccc4)CC3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048846/BDB048846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048846/BDB048846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048846/BDB048846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048846/BDB048846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048846/BDB048846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50220857 IC50 8400 nM Low DOI: 10.1016/j.bmcl.2007.07.091
PMID: 17804225 		1