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BDBM185805

E3L007871
Internal ID: BDB007871
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007871/BDB007871.sdf
Basic Properties
Compound ID
E3L007871
Internal ID
BDB007871
Molecular formula
C26H32N4O5
Molecular weight
480.565000
Exact mass
480.237270
XLogP
1.8554
TPSA
104.8300
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 24000.00000000 nM
2 activity record(s) imported
InChIKey
BVCFVQGPDDYTEY-NRFANRHFSA-N
SMILES
COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)cc1C
Aliases
BDBM185805 (preferred) 2-{(S)-3-[4-(4-Methoxy-3-methyl-benzoyl)-piperidin-1-yl]-2-oxo-pyrrolidin-1-ylmethyl}-3,5,7,8-tetrahydro-pyrano[4,3-d]pyrimidin-4-one (source_name) BDBM185805 (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:BDBM185805 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM185805 Open - 10.7270/Q2QN65J6; 10.7270/Q2VX0JVH
PubChem CID136232723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007871/BDB007871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007871/BDB007871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007871/BDB007871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007871/BDB007871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007871/BDB007871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185805 IC50 24000 nM Low DOI: 10.7270/Q2QN65J6 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185805 IC50 24000 nM Low DOI: 10.7270/Q2VX0JVH 1