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BDBM50101105

E3L045741
Internal ID: BDB045741
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045741/BDB045741.sdf
Basic Properties
Compound ID
E3L045741
Internal ID
BDB045741
Molecular formula
C20H23N3O3S
Molecular weight
385.489000
Exact mass
385.146013
XLogP
2.4455
TPSA
82.2700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
ARUSANLPTCWSKV-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(S(=O)(=O)NCCN3CCCCC3)cc2c2ccccc12
Aliases
BDBM50101105 (preferred) 5,6-dihydro-N-[2-(1-piperidinyl)ethyl]-6-oxo-2-phenanthridinesulfonamide (source_name) BDBM50101105 (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:BDBM50101105 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101105 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID10224010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(S(=O)(=O)NCCN3CCCCC3)cc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045741/BDB045741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045741/BDB045741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045741/BDB045741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045741/BDB045741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045741/BDB045741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101105 IC50 30 nM High DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101105 IC50 36 nM High DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1