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BDBM50592665

E3L062016
Internal ID: BDB062016
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062016/BDB062016.sdf
Basic Properties
Compound ID
E3L062016
Internal ID
BDB062016
Molecular formula
C35H39FN4O4
Molecular weight
598.719000
Exact mass
598.295534
XLogP
4.7250
TPSA
95.6000
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 136.00000000 nM
1 activity record(s) imported
InChIKey
KXDBXDJUCWCPPK-IROMEWDXSA-N
SMILES
C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
Aliases
BDBM50592665 (preferred) BDBM50592665 (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:BDBM50592665 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592665 Open - 10.7270/Q2FJ2MSP PMID: 35785724
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062016/BDB062016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062016/BDB062016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062016/BDB062016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062016/BDB062016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062016/BDB062016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592665 IC50 136 nM Moderate DOI: 10.7270/Q2FJ2MSP
PMID: 35785724 		1