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BDBM50154742

E3L046977
Internal ID: BDB046977
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046977/BDB046977.sdf
Basic Properties
Compound ID
E3L046977
Internal ID
BDB046977
Molecular formula
C22H19N3O
Molecular weight
341.414000
Exact mass
341.152812
XLogP
3.9015
TPSA
38.9600
HBA / HBD
1 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 5
Activity summary
Ki unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
GHZKAWUMZVOORN-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(-c3cccc(Cn4cccc4)c3)cc3cccc1c32
Aliases
BDBM50154742 (preferred) 2-[3-(Pyrrol-1-ylmethyl)phenyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50154742 (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:BDBM50154742 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154742 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID44396740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(-c3cccc(Cn4cccc4)c3)cc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046977/BDB046977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046977/BDB046977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046977/BDB046977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046977/BDB046977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046977/BDB046977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154742 Ki 12 nM High DOI: 10.1021/jm030513r
PMID: 15481984 		1