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BDBM50438259

E3L056182
Internal ID: BDB056182
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056182/BDB056182.sdf
Basic Properties
Compound ID
E3L056182
Internal ID
BDB056182
Molecular formula
C25H29ClN4O3
Molecular weight
468.985000
Exact mass
468.192818
XLogP
3.5822
TPSA
73.9100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
EC50 unknown 10.00000000 nM
3 activity record(s) imported
InChIKey
CDVFVKCCOOQANC-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3Cl)CC2)cc2c1OC(C)C(=O)N2
Aliases
BDBM50438259 (preferred) 3-chloro-N-cyclopropyl-4-[4-[(2,8-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide (source_name) BDBM50438259 (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:BDBM50438259 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438259 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID66716956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3Cl)CC2)cc2c1OC(C)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056182/BDB056182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056182/BDB056182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056182/BDB056182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056182/BDB056182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056182/BDB056182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438259 IC50 76 nM High DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438259 EC50 10 nM Very high DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438259 EC50 43000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1