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BDBM50294835

E3L051240
Internal ID: BDB051240
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051240/BDB051240.sdf
Basic Properties
Compound ID
E3L051240
Internal ID
BDB051240
Molecular formula
C25H19N3O3
Molecular weight
409.445000
Exact mass
409.142641
XLogP
4.8297
TPSA
87.3800
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 > 18700.00000000 nM
3 activity record(s) imported
InChIKey
OGYSABKWWQZOIU-CALCHBBNSA-N
SMILES
O=C(Nc1cccc2cccnc12)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1
Aliases
BDBM50294835 (preferred) N-(Quinolin-8-yl)-4-(endo-4-aza-3,5-dioxotricyclo[5.2.1.02,6]oct-8-en-4-yl)benzamide, 1 (source_name) BDBM50294835 (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:BDBM50294835 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50294835 Open - 10.1021/jm201510p; 10.1021/jm4000038 PMID: 22233320; 23701517
PubChem CID91934288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc2cccnc12)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051240/BDB051240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051240/BDB051240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051240/BDB051240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051240/BDB051240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051240/BDB051240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50294835 IC50 100000 nM Low DOI: 10.1021/jm201510p
PMID: 22233320 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50294835 IC50 >18700 nM Low DOI: 10.1021/jm201510p
PMID: 22233320 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50294835 IC50 >85000 nM Low DOI: 10.1021/jm4000038
PMID: 23701517 		1