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BDBM191209

E3L007982
Internal ID: BDB007982
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007982/BDB007982.sdf
Basic Properties
Compound ID
E3L007982
Internal ID
BDB007982
Molecular formula
C30H36N4O5
Molecular weight
532.641000
Exact mass
532.268570
XLogP
2.5782
TPSA
104.8300
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 14700.00000000 nM
1 activity record(s) imported
InChIKey
XSXNSAZKDIVZTL-UHFFFAOYSA-N
SMILES
CC#CCOc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1
Aliases
BDBM191209 (preferred) 2-[4-(4-But-2-ynyloxy-benzoyl)-piperidin-1-yl]-N-cyclopropylmethyl-N-(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-ylmethyl)-acetamide (source_name) BDBM191209 (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:BDBM191209 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191209 Open - 10.7270/Q20P0XTF
PubChem CID136237296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#CCOc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007982/BDB007982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007982/BDB007982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007982/BDB007982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007982/BDB007982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007982/BDB007982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191209 IC50 14700 nM Low DOI: 10.7270/Q20P0XTF 1