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BDBM191164

E3L007958
Internal ID: BDB007958
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007958/BDB007958.sdf
Basic Properties
Compound ID
E3L007958
Internal ID
BDB007958
Molecular formula
C26H33FN4O4
Molecular weight
484.572000
Exact mass
484.248584
XLogP
2.7037
TPSA
95.6000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
QSAWMHWYVIPNBM-KRWDZBQOSA-N
SMILES
CC[C@H](C)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
Aliases
BDBM191164 (preferred) (S)-N-sec-Butyl-2-(4-(4-fluorobenzoyl)piperidin-1-yl)-N-((4-oxo-4,5,7,8-tetrahydro-3H-pyrano[4,3-d]pyrimidin-2-yl)methyl)acetamide (source_name) BDBM191164 (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:BDBM191164 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191164 Open - 10.7270/Q20P0XTF
PubChem CID136237383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007958/BDB007958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007958/BDB007958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007958/BDB007958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007958/BDB007958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007958/BDB007958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191164 IC50 >19000 nM Low DOI: 10.7270/Q20P0XTF 1