< Back to small molecule database

BDBM50522330

E3L059086
Internal ID: BDB059086
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059086/BDB059086.sdf
Basic Properties
Compound ID
E3L059086
Internal ID
BDB059086
Molecular formula
C22H24Cl2N4O3
Molecular weight
463.365000
Exact mass
462.122546
XLogP
2.8326
TPSA
89.5300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
VUDVJHSDJGLCGJ-UHFFFAOYSA-N
SMILES
O=C1N(CCO)c2cc(Cl)cc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
Aliases
BDBM50522330 (preferred) 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one (source_name) BDBM50522330 (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:BDBM50522330 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50522330 Open - 10.1021/acs.jmedchem.8b01888 PMID: 30883102
PubChem CID138594667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N(CCO)c2cc(Cl)cc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059086/BDB059086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059086/BDB059086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059086/BDB059086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059086/BDB059086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059086/BDB059086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50522330 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b01888
PMID: 30883102 		1