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BDBM50101111

E3L045746
Internal ID: BDB045746
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045746/BDB045746.sdf
Basic Properties
Compound ID
E3L045746
Internal ID
BDB045746
Molecular formula
C27H22N2O3S
Molecular weight
454.551000
Exact mass
454.135114
XLogP
4.7917
TPSA
79.0300
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 14000.00000000 nM
1 activity record(s) imported
InChIKey
YBVDORDETBLWBN-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(S(=O)(=O)NCC(c3ccccc3)c3ccccc3)cc2c2ccccc12
Aliases
BDBM50101111 (preferred) 6-Oxo-5,6-dihydro-phenanthridine-2-sulfonic acid (2,2-diphenyl-ethyl)-amide (source_name) BDBM50101111 (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:BDBM50101111 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101111 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID44291868 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)NCC(c3ccccc3)c3ccccc3)cc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045746/BDB045746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045746/BDB045746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045746/BDB045746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045746/BDB045746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045746/BDB045746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101111 IC50 14000 nM Low DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1