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Cep-6800

E3L048219
Internal ID: BDB048219
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048219/BDB048219.sdf
Basic Properties
Compound ID
E3L048219
Internal ID
BDB048219
Molecular formula
C18H15N3O2
Molecular weight
305.337000
Exact mass
305.116427
XLogP
2.1521
TPSA
87.9800
HBA / HBD
3 / 3
Rotatable bonds
1
Heavy atoms / rings
23 / 5
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
SDXBGOVSVBZDFL-UHFFFAOYSA-N
SMILES
NCc1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
Aliases
BDBM50197585 (preferred) Cep-6800 (source_name) BDBM50197585 (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:BDBM50197585 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50197585 Open - 10.1016/j.bmcl.2006.10.010 PMID: 17074482
PubChem CID9948440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048219/BDB048219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048219/BDB048219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048219/BDB048219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048219/BDB048219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048219/BDB048219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50197585 IC50 18 nM High DOI: 10.1016/j.bmcl.2006.10.010
PMID: 17074482 		1