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BDBM50120711

E3L046088
Internal ID: BDB046088
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046088/BDB046088.sdf
Basic Properties
Compound ID
E3L046088
Internal ID
BDB046088
Molecular formula
C24H20N2O
Molecular weight
352.437000
Exact mass
352.157563
XLogP
4.6340
TPSA
44.8900
HBA / HBD
1 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
Ki unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
UPKUCIOIJSLJPD-UHFFFAOYSA-N
SMILES
O=C1NCCc2c(C(c3ccccc3)c3ccccc3)[nH]c3cccc1c23
Aliases
BDBM50120711 (preferred) 2-Benzhydryl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (source_name) BDBM50120711 (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:BDBM50120711 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120711 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID44363947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c(C(c3ccccc3)c3ccccc3)[nH]c3cccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046088/BDB046088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046088/BDB046088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046088/BDB046088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046088/BDB046088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046088/BDB046088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120711 Ki 23 nM High DOI: 10.1021/jm020259n
PMID: 12408707 		1