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BDBM50444585

E3L056474
Internal ID: BDB056474
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056474/BDB056474.sdf
Basic Properties
Compound ID
E3L056474
Internal ID
BDB056474
Molecular formula
C26H23N5O2
Molecular weight
437.503000
Exact mass
437.185175
XLogP
5.2643
TPSA
94.2300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 85000.00000000 nM
1 activity record(s) imported
InChIKey
BGDLETKJFQIBLX-QFIPXVFZSA-N
SMILES
CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1
Aliases
BDBM50444585 (preferred) (4s)-3-{4-[6-Amino-5-(Pyrimidin-2-Yl)pyridin-3-Yl]phenyl}-5,5-Dimethyl-4-Phenyl-1,3-Oxazolidin-2-One (source_name) BDBM50444585 (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:BDBM50444585 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444585 Open - 10.1021/ml4003315 PMID: 24900633
PubChem CID72193935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056474/BDB056474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056474/BDB056474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056474/BDB056474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056474/BDB056474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056474/BDB056474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50444585 IC50 >85000 nM Low DOI: 10.1021/ml4003315
PMID: 24900633 		1