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BDBM191216

E3L007986
Internal ID: BDB007986
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007986/BDB007986.sdf
Basic Properties
Compound ID
E3L007986
Internal ID
BDB007986
Molecular formula
C26H32N4O5
Molecular weight
480.565000
Exact mass
480.237270
XLogP
1.8425
TPSA
113.6200
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 4500.00000000 nM
1 activity record(s) imported
InChIKey
GXKPLMIZTNQPMI-UHFFFAOYSA-N
SMILES
O=C(CN1CCC(C(=O)c2ccc(OCC3CC3)cc2)CC1)NCc1nc2c(c(=O)[nH]1)COCC2
Aliases
BDBM191216 (preferred) 2-[4-(4-Cyclopropylmethoxy-benzoyl)-piperidin-1-yl]-N-(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-ylmethyl)-acetamide (source_name) BDBM191216 (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:BDBM191216 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191216 Open - 10.7270/Q20P0XTF
PubChem CID136237310 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCC(C(=O)c2ccc(OCC3CC3)cc2)CC1)NCc1nc2c(c(=O)[nH]1)COCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007986/BDB007986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007986/BDB007986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007986/BDB007986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007986/BDB007986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007986/BDB007986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191216 IC50 4500 nM Low DOI: 10.7270/Q20P0XTF 1