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BDBM50120251

E3L046036
Internal ID: BDB046036
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046036/BDB046036.sdf
Basic Properties
Compound ID
E3L046036
Internal ID
BDB046036
Molecular formula
C24H24N4O4S
Molecular weight
464.547000
Exact mass
464.151826
XLogP
1.9643
TPSA
127.0500
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
POIOVHOBWCSGOH-UHFFFAOYSA-N
SMILES
Nc1cccc(-c2ccc(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)cc2)c1
Aliases
BDBM50120251 (preferred) N-[2-[4-(3-aminophenyl)phenyl]-2-oxoethyl]-3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propanamide (source_name) BDBM50120251 (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:BDBM50120251 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120251 Open - 10.1016/s0960-894x(02)00602-9 PMID: 12372530
PubChem CID44338474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc(-c2ccc(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046036/BDB046036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046036/BDB046036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046036/BDB046036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046036/BDB046036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046036/BDB046036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120251 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:BDBM50120251 EC50 70 nM High DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1