AODB

2D Similarity Measures

Enter SMILES of the molecule, e.g.:

                                        
                                        N=C(N)NCCCOc1ccc(CNc2nc3ccc(Oc4ccc(F)cc4)cc3s2)cc1

Also you can enter the InChI code, e.g.:

                                        
                                        InChI=1S/C24H24FN5O2S/c25-17-4-8-19(9-5-17)32-20-10-11-21-22(14-20)33-24(30-21)29-15-16-2-6-18(7-3-16)31-13-1-12-28-23(26)27/h2-11,14H,1,12-13,15H2,(H,29,30)(H4,26,27,28)

JSME molecule editor is also supported ->

3D Similarity Measures (LS-align)

Enter your ligand data in MOL2 format, e.g.:

@<TRIPOS>MOLECULE
3d2r_ADP_B_1
    27 29 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
        1  PB        14.6000    8.3520   11.8140 P.3   501  ADP501      0.5373
        2  O1B       14.0340    8.1900   10.3910 O.2   501  ADP501     -0.2221
        3  O2B       16.0130    7.9200   12.0300 O.3   501  ADP501     -0.1143
                                        ...
        26  N3         6.8490   11.7700   10.0820 N.ar  501  ADP501     -0.2048
        27  C4         7.4560   11.2230   11.1610 C.ar  501  ADP501      0.1692
@<TRIPOS>BOND
        1    16    15    1
        2    14    13    1
        3    15    13    1
                ...
        28     5     7    2
        29     5     6    1

Basic Local Alignment Search Tool (BLAST)

Enter your sequence(s) data, without the FASTA definition line, e.g.:

                                        
                                        RRVKVYLPQM
                                        KIEEKYNLTS VLMALGMTDL FIPSANLTGI SSAESLKISQ AVHGAFMELS
EDGIEMAGST
                                        GVIEDIKHSP ESEQFRADHP FLFLIKHNPT NTIVYFGRYW SP