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BDBM50120240

E3L046025
Internal ID: BDB046025
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046025/BDB046025.sdf
Basic Properties
Compound ID
E3L046025
Internal ID
BDB046025
Molecular formula
C21H27N7O4S
Molecular weight
473.559000
Exact mass
473.184523
XLogP
-0.8418
TPSA
146.4200
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 70.00000000 nM
2 activity record(s) imported
InChIKey
LLXYISTUUMHPRA-UHFFFAOYSA-N
SMILES
Nc1cccnc1N1CCN(C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)CC1
Aliases
BDBM50120240 (preferred) N-{2-[4-(3-Amino-pyridin-2-yl)-piperazin-1-yl]-2-oxo-ethyl}-3-(2,4-dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-propionamide (source_name) BDBM50120240 (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:BDBM50120240 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120240 Open - 10.1016/s0960-894x(02)00602-9 PMID: 12372530
PubChem CID44338072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccnc1N1CCN(C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046025/BDB046025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046025/BDB046025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046025/BDB046025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046025/BDB046025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046025/BDB046025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120240 IC50 70 nM High DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120240 EC50 700 nM Moderate DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1