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BDBM50120267

E3L046052
Internal ID: BDB046052
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046052/BDB046052.sdf
Basic Properties
Compound ID
E3L046052
Internal ID
BDB046052
Molecular formula
C20H25N7O4S
Molecular weight
459.532000
Exact mass
459.168873
XLogP
-1.0290
TPSA
133.2900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 20.00000000 nM
3 activity record(s) imported
InChIKey
OUOPMHFFHAPHIO-UHFFFAOYSA-N
SMILES
O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ncccn2)CC1
Aliases
BDBM50120267 (preferred) 2H-Thiopyrano[4,3-d]pyrimidine-1(5H)-propanamide, 3,4,7,8-tetrahydro-2,4-dioxo-N-[2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]- (source_name) BDBM50120267 (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:BDBM50120267 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120267 Open - 10.1016/s0960-894x(02)00602-9; 10.1021/jm100012m PMID: 12372530; 20364863
PubChem CID9868833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ncccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046052/BDB046052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046052/BDB046052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046052/BDB046052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046052/BDB046052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046052/BDB046052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120267 IC50 20 nM High DOI: 10.1021/jm100012m
PMID: 20364863 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120267 IC50 20 nM High DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120267 EC50 100 nM High DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1