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BDBM17968

E3L000275
Internal ID: BDB000275
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000275/BDB000275.sdf
Basic Properties
Compound ID
E3L000275
Internal ID
BDB000275
Molecular formula
C18H25N5O2
Molecular weight
343.431000
Exact mass
343.200825
XLogP
2.1057
TPSA
99.5200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
VDMCOJCRDIIQBP-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2
Aliases
BDBM17968 (preferred) 6-ethyl-5-[4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine (source_name) BDBM17968 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM17968 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17968 Open - 10.1016/j.bmc.2007.05.069 PMID: 17574423
PubChem CID23647869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000275/BDB000275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000275/BDB000275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000275/BDB000275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000275/BDB000275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000275/BDB000275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17968 IC50 2700 nM Low DOI: 10.1016/j.bmc.2007.05.069
PMID: 17574423 		1