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BDBM50592671

E3L062022
Internal ID: BDB062022
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062022/BDB062022.sdf
Basic Properties
Compound ID
E3L062022
Internal ID
BDB062022
Molecular formula
C39H46FN5O5
Molecular weight
683.825000
Exact mass
683.348298
XLogP
4.5735
TPSA
115.9100
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
50 / 7
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
JTELQLKFQHNTDW-IHIAKBFJSA-N
SMILES
C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CN(C)CCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
Aliases
BDBM50592671 (preferred) BDBM50592671 (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:BDBM50592671 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592671 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(CN(C)CCC(=O)N4CCN(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/BDB062022/BDB062022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062022/BDB062022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062022/BDB062022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062022/BDB062022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062022/BDB062022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592671 IC50 44 nM High DOI: 10.7270/Q2FJ2MSP
PMID: 35785724 		1