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Cep-9722

E3L063174
Internal ID: BDB063174
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063174/BDB063174.sdf
Basic Properties
Compound ID
E3L063174
Internal ID
BDB063174
Molecular formula
C24H26N4O3
Molecular weight
418.497000
Exact mass
418.200491
XLogP
2.6193
TPSA
68.8800
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
CTLOSZHDGZLOQE-UHFFFAOYSA-N
SMILES
COc1cccc2[nH]c3c4c(c5c(c3c12)C(=O)N(CN1CCN(C)CC1)C5=O)CCC4
Aliases
BDBM50613638 (preferred) Cep-9722 (source_name) BDBM50613638 (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:BDBM50613638 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613638 Open - 10.7270/Q28D01JT PMID: 27416328
PubChem CID24780387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2[nH]c3c4c(c5c(c3c12)C(=O)N(CN1CCN(C)CC1)C5=O)CCC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063174/BDB063174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063174/BDB063174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063174/BDB063174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063174/BDB063174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063174/BDB063174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50613638 IC50 20 nM High DOI: 10.7270/Q28D01JT
PMID: 27416328 		1