• Clusters

    Structural fingerprints of all ligands were created and a similarity scan with the help of the Tanimoto coefficient was performed. A clustering resulted in about 650 clusters that are displayed below. There are two different ways to use the "Cluster" view.
    1. Search for a specific compound and see similar structures of your compound
    2. Click on a structure displayed below and see similar structures of this compound
    The members of one cluster are displayed in an interactive heat-map. In this heat-map, 2D-similarity and affinity (IC 50) of two structures can be compared with "mouseover". Clicking on a pair leads to a detailed comparison of the two structures. Additionally, a similarity search can be performed.

    Name:
    e.g. capsaicin
    Pubchem ID: e.g. 107982
    IUPAC:
    e.g. methyl]nonanamide
    Smiles:
    e.g. CCCCCCCCNC(=O)


    Capsaicin
    Adenosindiphosp
    horsaeure
    Desmetheylastem
    izole
    Morphanthridine
    Resiniferatoxin
    Spirodiflamine
    Trimethoprimum
    Premafloxacin
    Arachidonoyl Se
    rotonin
    Betrixaban
    Benzamil
    Miltirone
    Kovrznumikactb-
    uhfffaoysa-
    5-iodoresinifer
    atoxin
    Dihydropyrazolo
    benzoxazine, 1
    Bctc
    Zinc20224013
    Oof
    Ac1naalw
    Nks
    Ac1nklee
    Ac1nrsco
    Ac1lqcqp
    Ac1mjsgt
    Ac1mvuvd
    Ac1ojzdu
    Ac1mbxek
    Ac1lambg
    Ac1mfbve
    Ac1mdphc
    Agent Cr
    2fky
    Ac1oyt5j
    Ac1md8mu
    Ac1ogh4a
    Ac1pbei0
    Ac1lur2x
    Ac1ns9gz
    Ac1m1edj
    Piperazinylpyri
    midine Analogue, 16n
    Ac1mit9g
    Ac1q5sby
    Ac1ogh4j
    Ac1ns9hb
    Ac1q6xzd
    Acmc-1bzif
    N-arachidonoyls
    erotonin Carbamate Analogue, 3i
    Isoquinoline An
    tagonist, 5g
    7-fluorochromon
    e-2-carboxamide
    Ac1md35b
    06t
    Ac1q5sc2
    Thiourea Antago
    nist, 2b
    Abt102
    Thiourea Analog
    ue, 2
    Ac1n2c59
    Ac1q414a
    Pyrimidine Deri
    vative, 74
    Benzthiazole Co
    mpound, 33o
    Arylpyrazole, 19
    Chembl40312
    Chembl29396
    Unii-t8b02rau3c

    Chembl77186
    Ro-51
    Jyl-79
    Chembl49184
    Pyrimidine Anal
    ogue, 30
    Chembl99326
    Chembl82672
    Chembl39199
    Chembl91468
    Chembl80415
    Chembl84445
    Chembl39785
    Chembl73418
    Surecn93526
    Surecn79279
    Chembl53841
    Surecn86240
    Chembl99178
    Chembl33554