< Back to small molecule database

BDBM50592677

E3L062028
Internal ID: BDB062028
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062028/BDB062028.sdf
Basic Properties
Compound ID
E3L062028
Internal ID
BDB062028
Molecular formula
C41H46FN5O8
Molecular weight
755.844000
Exact mass
755.333042
XLogP
2.9735
TPSA
160.2300
HBA / HBD
10 / 2
Rotatable bonds
14
Heavy atoms / rings
55 / 7
Activity summary
IC50 unknown 88.00000000 nM
1 activity record(s) imported
InChIKey
BNXBGPGYCQVUIJ-ICJUCTAASA-N
SMILES
C[C@]12CCC=C(C=O)C1=CC1C(C2)OC(=O)C1CNCCOCCOCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50592677 (preferred) BDBM50592677 (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:BDBM50592677 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592677 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@]12CCC=C(C=O)C1=CC1C(C2)OC(=O)C1CNCCOCCOCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062028/BDB062028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062028/BDB062028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062028/BDB062028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062028/BDB062028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062028/BDB062028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592677 IC50 88 nM High DOI: 10.7270/Q2FJ2MSP
PMID: 35785724 		1