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BDBM27709

E3L001125
Internal ID: BDB001125
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001125/BDB001125.sdf
Basic Properties
Compound ID
E3L001125
Internal ID
BDB001125
Molecular formula
C23H24FN3O
Molecular weight
377.463000
Exact mass
377.190341
XLogP
4.0925
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 8.00000000 nM
3 activity record(s) imported
InChIKey
LOFDUAJQRUYHBR-UHFFFAOYSA-N
SMILES
Cc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccc(F)cc4)CC3)nc12
Aliases
BDBM27709 (preferred) 2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone (source_name) BDBM27709 (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:BDBM27709 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27709 Open - 10.1016/j.bmc.2005.09.061; 10.1016/j.bmcl.2007.07.091; 10.1021/jm800902t PMID: 16288880; 17804225; 19125579
PubChem CID135460986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccc(F)cc4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001125/BDB001125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001125/BDB001125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001125/BDB001125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001125/BDB001125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001125/BDB001125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27709 IC50 16 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27709 IC50 8 nM Very high DOI: 10.1016/j.bmcl.2007.07.091
PMID: 17804225 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27709 IC50 16 nM High DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1