< Back to small molecule database

BDBM50438244

E3L056167
Internal ID: BDB056167
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056167/BDB056167.sdf
Basic Properties
Compound ID
E3L056167
Internal ID
BDB056167
Molecular formula
C21H21ClN2O2
Molecular weight
368.864000
Exact mass
368.129156
XLogP
4.3487
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Kd unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
UXKGKMDPTXLNNA-UHFFFAOYSA-N
SMILES
CC1Oc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O
Aliases
BDBM50438244 (preferred) 6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (source_name) BDBM50438244 (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:BDBM50438244 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438244 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID66717004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1Oc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056167/BDB056167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056167/BDB056167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056167/BDB056167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056167/BDB056167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056167/BDB056167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438244 Kd 3 nM Very high DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1