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BDBM50634760

E3L064509
Internal ID: BDB064509
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064509/BDB064509.sdf
Basic Properties
Compound ID
E3L064509
Internal ID
BDB064509
Molecular formula
C40H46FN5O3
Molecular weight
663.838000
Exact mass
663.358469
XLogP
7.0450
TPSA
90.5600
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
49 / 8
Activity summary
IC50 > 16000.00000000 nM
1 activity record(s) imported
InChIKey
HQFZBTSVQNCWLG-NGVHDELDSA-N
SMILES
O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)OCC1c4ccccc4-c4ccccc41)[C@@H]23)NCCCc1nc2ccc(F)cc2[nH]1
Aliases
BDBM50634760 (preferred) 9H-fluoren-9-ylmethyl (5R,6R,9S,13S)-6-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propylamino]-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxylate (source_name) BDBM50634760 (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:BDBM50634760 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634760 Open - 10.7270/Q2XD168K PMID: 38554475
PubChem CID177373661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)OCC1c4ccccc4-c4ccccc41)[C@@H]23)NCCCc1nc2ccc(F)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064509/BDB064509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064509/BDB064509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064509/BDB064509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064509/BDB064509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064509/BDB064509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50634760 IC50 >16000 nM Low DOI: 10.7270/Q2XD168K
PMID: 38554475 		1