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BDBM50652321

E3L065417
Internal ID: BDB065417
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065417/BDB065417.sdf
Basic Properties
Compound ID
E3L065417
Internal ID
BDB065417
Molecular formula
C40H33F2N7O5
Molecular weight
729.744000
Exact mass
729.251124
XLogP
5.0665
TPSA
149.0900
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
54 / 8
Activity summary
IC50 unknown 4.50000000 nM
1 activity record(s) imported
InChIKey
RRCXMEAOZZGVGU-XEFBYOCSSA-N
SMILES
O=C1Nc2ccccc2/C1=C1/Nc2ccc(F)cc2/C1=N\OCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50652321 (preferred) BDBM50652321 (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:BDBM50652321 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652321 Open - 10.7270/Q2HX1JCH PMID: 37832229
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2/C1=C1/Nc2ccc(F)cc2/C1=N\OCCCC(=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/BDB065417/BDB065417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065417/BDB065417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065417/BDB065417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065417/BDB065417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065417/BDB065417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50652321 IC50 4.5 nM Very high DOI: 10.7270/Q2HX1JCH
PMID: 37832229 		1