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BDBM50169058

E3L047284
Internal ID: BDB047284
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047284/BDB047284.sdf
Basic Properties
Compound ID
E3L047284
Internal ID
BDB047284
Molecular formula
C23H30N6O3
Molecular weight
438.532000
Exact mass
438.237939
XLogP
2.4832
TPSA
105.8800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
LMUIMYHRSNNJLB-UHFFFAOYSA-N
SMILES
CC(C)n1cc(C(=O)C2CCN(C(=O)CCCc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1
Aliases
BDBM50169058 (preferred) 7-methyl-2-[4-oxo-4-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-1-yl]butyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (source_name) BDBM50169058 (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:BDBM50169058 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169058 Open - 10.1021/acsmedchemlett.6b00017 PMID: 26985304
PubChem CID136175126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(C(=O)C2CCN(C(=O)CCCc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047284/BDB047284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047284/BDB047284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047284/BDB047284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047284/BDB047284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047284/BDB047284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50169058 IC50 1800 nM Low DOI: 10.1021/acsmedchemlett.6b00017
PMID: 26985304 		1