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BDBM50232346

E3L049117
Internal ID: BDB049117
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049117/BDB049117.sdf
Basic Properties
Compound ID
E3L049117
Internal ID
BDB049117
Molecular formula
C25H28N6O
Molecular weight
428.540000
Exact mass
428.232460
XLogP
3.4856
TPSA
78.8400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1600.00000000 nM
2 activity record(s) imported
InChIKey
WCPTUQOMNJBIET-CALCHBBNSA-N
SMILES
Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1
Aliases
BDBM50232346 (preferred) 2-(4-{6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-7-methyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one (source_name) BDBM50232346 (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:BDBM50232346 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50232346 Open - 10.1021/acs.jmedchem.6b00990 PMID: 28001384
PubChem CID135905416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049117/BDB049117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049117/BDB049117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049117/BDB049117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049117/BDB049117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049117/BDB049117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50232346 IC50 1600 nM Low DOI: 10.1021/acs.jmedchem.6b00990
PMID: 28001384 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50232346 IC50 1622 nM Low DOI: 10.1021/acs.jmedchem.6b00990
PMID: 28001384 		1