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BDBM50120724

E3L046100
Internal ID: BDB046100
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046100/BDB046100.sdf
Basic Properties
Compound ID
E3L046100
Internal ID
BDB046100
Molecular formula
C17H14N2O
Molecular weight
262.312000
Exact mass
262.110613
XLogP
3.1208
TPSA
44.8900
HBA / HBD
1 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
Ki unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
CMVVSYUUFABRBC-UHFFFAOYSA-N
SMILES
O=C1NCCc2c(-c3ccccc3)[nH]c3cccc1c23
Aliases
BDBM50120724 (preferred) 2-Phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (source_name) BDBM50120724 (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:BDBM50120724 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120724 Open - 10.1021/jm020259n; 10.1021/jm1013693 PMID: 12408707; 21413808
PubChem CID10220882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c(-c3ccccc3)[nH]c3cccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046100/BDB046100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046100/BDB046100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046100/BDB046100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046100/BDB046100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046100/BDB046100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120724 Ki 6 nM Very high DOI: 10.1021/jm1013693
PMID: 21413808 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120724 Ki 6 nM Very high DOI: 10.1021/jm020259n
PMID: 12408707 		1