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BDBM50439797

E3L056228
Internal ID: BDB056228
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056228/BDB056228.sdf
Basic Properties
Compound ID
E3L056228
Internal ID
BDB056228
Molecular formula
C28H30FN5O4
Molecular weight
519.577000
Exact mass
519.228183
XLogP
2.5004
TPSA
108.4900
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 19000.00000000 nM
2 activity record(s) imported
InChIKey
NTQHXNALUQPZJR-UHFFFAOYSA-N
SMILES
O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccn2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1
Aliases
BDBM50439797 (preferred) 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide (source_name) BDBM50439797 (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:BDBM50439797 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439797 Open - 10.7270/Q20P0XTF; 10.1021/jm400807n PMID: 23844574
PubChem CID136237359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccn2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056228/BDB056228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056228/BDB056228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056228/BDB056228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056228/BDB056228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056228/BDB056228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50439797 IC50 >19000 nM Low DOI: 10.1021/jm400807n
PMID: 23844574 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50439797 IC50 >19000 nM Low DOI: 10.7270/Q20P0XTF 1