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BDBM50131010

E3L046339
Internal ID: BDB046339
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046339/BDB046339.sdf
Basic Properties
Compound ID
E3L046339
Internal ID
BDB046339
Molecular formula
C23H32N4O3S
Molecular weight
444.601000
Exact mass
444.219512
XLogP
1.7762
TPSA
76.7200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 349.00000000 nM
1 activity record(s) imported
InChIKey
PDDNOOQKFCIDMO-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(c3ccccc13)CCN(S(=O)(=O)CCN1CCC(N3CCCC3)CC1)C2
Aliases
BDBM50131010 (preferred) 3-[2-(4-Pyrrolidin-1-yl-piperidin-1-yl)-ethanesulfonyl]-1,3,4,5-tetrahydro-2H-benzo[c][1,7]naphthyridin-6-one (source_name) BDBM50131010 (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:BDBM50131010 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131010 Open - 10.1016/s0960-894x(03)00465-7 PMID: 12852955
PubChem CID44318591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(c3ccccc13)CCN(S(=O)(=O)CCN1CCC(N3CCCC3)CC1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046339/BDB046339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046339/BDB046339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046339/BDB046339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046339/BDB046339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046339/BDB046339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50131010 IC50 349 nM Moderate DOI: 10.1016/s0960-894x(03)00465-7
PMID: 12852955 		1