WRB
1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDRO-[1,3,5]TRIAZINE-2,4-DIAMINE
Description
Synonyms
BROMO-WR99210
Formula
C14 H20 Br N5 O2
IUPAC InChI
InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,1...Show more
IUPAC InChIKey
MPXYCOHVHSXSDC-UHFFFAOYSA-N
SMILES
CC1(N=C(N=C(N1OCCCOc2ccc(cc2)Br)N)N)C
Source OpenEye
First observed in
Overall view, and highlighted
scaffolds and fragments 
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
Displayed: 1 / 2
Physicochemical properties
Molecular propertiesMolecular weight 369.1 DaLabute accessible surface area 166.0 Å 2Heavy atoms 22Heteroatoms 8Carbon SP3 value 0.4Wildman-Crippen molar refractivity 88.8Wildman-Crippen Log P 1.4
Total mass of the molecule in Daltons
Accessible surface area according to the Labute's definition
Number of non-hydrogen atoms
Number of non-oxygen and non-carbon atoms
Fraction of C atoms that are SP3 hybridized
Wildman-Crippen molar refractivity is a common descriptor accounting for molecular size and polarizability
Octanol/Water partition coefficient predicted using Wildman-Crippen method
Conformational propertiesRotatable bonds 8
Number of single bonds, not part of a ring bound to a nonterminal heavy atom
Ring propertiesAromatic rings 1Rings 2Aliphatic rings 1Heterocycles 1Saturated rings 0Aromatic heterocycles 0Saturated heterocycles 0Aliphatic heterocycles 1Spiro atoms 0Bridgehead atoms 0
Number of aromatic rings
Number of rings
Number of aliphatic rings
Number or rings with at least two different elements
Number of saturated rings
Number of aromatic heterocyles
Number of saturated heterocyles
Number of aliphatic heterocycles
Atoms shared between rings that share exactly one atom
Number of atoms shared between rings that share at least two bonds
Surface propertiesTopological surface area 98.5
Topological surface area
Functional group propertiesHydrogen bond donors 2Hydrogen bond acceptors 7Amide bonds 0
Number of hydrogen bond donors
Number of hydrogen bond acceptors
Number of amide bonds
Stereochemical propertiesStereocenters 0
Number of atoms with four attachments different from each other
Bound structures
Found as a bound ligand in 1 distinct proteins and 1 PDB Structures. Group data by:
Page Size:
10
Protein name
Dihydrofolate reductase
PDB-KB Proteins
EC number
1.5.1.3
Ligand annotation
Unannotated
Total structures
1
Items per page:
5
1 – 1 of 1
Interaction statistics
Ligand atoms
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Ligand interactions
Percentage of interactions by ligand atom compared to the total interactions of the ligand
Amino acid interactions
Percentage of interactions between ligand atom-amino acid pair compared to the total interactions of the amino acid
Icons:
Positively charged
Negatively charged
Polar
Hydrophobic
Aromatic
Aromatic (Trp)
Glycine
Cysteine
Proline Atom-wise interactions of WRB molecule Percentage of interactions by ligand atom compared to the total interactions of the ligand
Percentage of interactions by ligand atom compared to the total interactions of the ligand
Ligand-specific databases
ChEMBL
SureChEMBL
PubChem
PubChem TPHARMA
DrugBank
Probes And Drugs
ZINC
fdasrs
Nikkaji