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BDBM50511548

E3L058447
Internal ID: BDB058447
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058447/BDB058447.sdf
Basic Properties
Compound ID
E3L058447
Internal ID
BDB058447
Molecular formula
C27H35FN6O3
Molecular weight
510.614000
Exact mass
510.275467
XLogP
2.4196
TPSA
85.0100
HBA / HBD
7 / 1
Rotatable bonds
2
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 18187.00000000 nM
2 activity record(s) imported
InChIKey
KZUPFZKALLNBBV-CALCHBBNSA-N
SMILES
C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)O1
Aliases
BDBM50511548 (preferred) 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (source_name) BDBM50511548 (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:BDBM50511548 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511548 Open - 10.1021/acs.jmedchem.0c00045; 10.7270/Q27H1PK7 PMID: 32202790; 35306814
PubChem CID138594194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058447/BDB058447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058447/BDB058447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058447/BDB058447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058447/BDB058447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058447/BDB058447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50511548 IC50 18187 nM Low DOI: 10.1021/acs.jmedchem.0c00045
PMID: 32202790 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50511548 IC50 18187 nM Low DOI: 10.7270/Q27H1PK7
PMID: 35306814 		1