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BDBM50250875

E3L049869
Internal ID: BDB049869
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049869/BDB049869.sdf
Basic Properties
Compound ID
E3L049869
Internal ID
BDB049869
Molecular formula
C24H17ClN8O
Molecular weight
468.908000
Exact mass
468.121385
XLogP
4.0111
TPSA
118.0700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
MYNRZMIPPXBMLY-WKILWMFISA-N
SMILES
N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1
Aliases
BDBM50250875 (preferred) BDBM50250875 (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:BDBM50250875 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250875 Open - 10.1021/acs.jmedchem.7b00883; 10.1021/acs.jmedchem.0c00208 PMID: 29155568; 32511917
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049869/BDB049869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049869/BDB049869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049869/BDB049869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049869/BDB049869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049869/BDB049869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50250875 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.7b00883
PMID: 29155568 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50250875 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.0c00208
PMID: 32511917 		1