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BDBM50122775

E3L046142
Internal ID: BDB046142
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046142/BDB046142.sdf
Basic Properties
Compound ID
E3L046142
Internal ID
BDB046142
Molecular formula
C17H15N3O2
Molecular weight
293.326000
Exact mass
293.116427
XLogP
1.9390
TPSA
67.1500
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
Ki unknown 4.20000000 nM
1 activity record(s) imported
InChIKey
HAWXZAFXMLNBOW-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(-c3ccc(CO)cc3)nc3cccc1c32
Aliases
BDBM50122775 (preferred) 2-[4-(Hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (source_name) BDBM50122775 (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:BDBM50122775 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50122775 Open - 10.1021/jm0255769 PMID: 12519059
PubChem CID10990023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(-c3ccc(CO)cc3)nc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046142/BDB046142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046142/BDB046142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046142/BDB046142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046142/BDB046142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046142/BDB046142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50122775 Ki 4.2 nM Very high DOI: 10.1021/jm0255769
PMID: 12519059 		1