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BDBM50438233

E3L056156
Internal ID: BDB056156
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056156/BDB056156.sdf
Basic Properties
Compound ID
E3L056156
Internal ID
BDB056156
Molecular formula
C26H32N4O4
Molecular weight
464.566000
Exact mass
464.242356
XLogP
2.9374
TPSA
83.1400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
EC50 unknown 20.00000000 nM
3 activity record(s) imported
InChIKey
YNLLQEVBYODKND-UHFFFAOYSA-N
SMILES
COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1OC(C)C(=O)N2
Aliases
BDBM50438233 (preferred) N-cyclopropyl-4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-3-methylbenzamide (source_name) BDBM50438233 (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:BDBM50438233 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438233 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID66716949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1OC(C)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056156/BDB056156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056156/BDB056156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056156/BDB056156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056156/BDB056156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056156/BDB056156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438233 IC50 147 nM Moderate DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438233 EC50 77000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438233 EC50 20 nM High DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1