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KU-0058948

E3L001039
Internal ID: BDB001039
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001039/BDB001039.sdf
Basic Properties
Compound ID
E3L001039
Internal ID
BDB001039
Molecular formula
C21H21FN4O2
Molecular weight
380.423000
Exact mass
380.164854
XLogP
2.0885
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3.40000000 nM
4 activity record(s) imported
InChIKey
HGEPGGJUGUMFHT-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1
Aliases
BDBM27533 (preferred) KU-0058948 (source_name) BDBM27533 (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:BDBM27533 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27533 Open - 10.1021/jm8001263; 10.1016/j.bmcl.2005.10.081; 10.1021/jm900052j PMID: 18800822; 16290932; 19354255
PubChem CID11291932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001039/BDB001039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001039/BDB001039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001039/BDB001039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001039/BDB001039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001039/BDB001039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27533 IC50 7 nM Very high DOI: 10.1021/jm8001263
PMID: 18800822 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27533 IC50 3.4 nM Very high DOI: 10.1021/jm900052j
PMID: 19354255 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27533 IC50 7 nM Very high DOI: 10.1016/j.bmcl.2005.10.081
PMID: 16290932 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27533 Kd 19 nM High DOI: 10.1021/jm900052j
PMID: 19354255 		1