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BDBM50596001

E3L062273
Internal ID: BDB062273
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062273/BDB062273.sdf
Basic Properties
Compound ID
E3L062273
Internal ID
BDB062273
Molecular formula
C28H33FN4O3
Molecular weight
492.595000
Exact mass
492.253669
XLogP
4.7490
TPSA
86.4600
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
KYKOIMZZEJVBFT-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NC1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1
Aliases
BDBM50596001 (preferred) tert-butyl N-[1-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]piperidin-4-yl]carbamate (source_name) BDBM50596001 (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:BDBM50596001 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596001 Open - 10.7270/Q27H1PMP PMID: 34656898
PubChem CID168206876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NC1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062273/BDB062273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062273/BDB062273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062273/BDB062273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062273/BDB062273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062273/BDB062273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50596001 IC50 1.2 nM Very high DOI: 10.7270/Q27H1PMP
PMID: 34656898 		1