Cyclin-dependent kinase 1/cyclin B1
Target ID: CHEMBL1907602
Organism: Homo sapiens
Type: PROTEIN COMPLEX
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| GENISTEIN | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | IC50: 1000.0 nM |  |
| ALVOCIDIB | CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | IC50: 330.0 nM |  |
| BAICALEIN | O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 | Inhibition: 57.0 % |  |
| MILCICLIB | CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 | IC50: 10000.0 nM |  |
| SEMAXANIB | Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1 | IC50: 700.0 nM |  |
| QUERCETIN | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | IC50: 32870.0 nM |  |
| AT-7519 | O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl | IC50: 47.0 nM |  |
| BMS-387032 | CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 | IC50: 48000.0 nM |  |
| CRIZOTINIB | C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | IC50: 8.0 nM |  |
| IMATINIB | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | IC50: 40.0 nM |  |
| MLN-8054 | O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 | Activity: 39.7 % |  |
| DORAMAPIMOD | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | Kd: 0.046 nM |  |
| TOZASERTIB | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 | Ki: 0.6 nM |  |
| SELICICLIB | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | IC50: 450.0 nM |  |
| MIDOSTAURIN | CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | Kd: 11.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 7.14 | 312 |  |
| [1*]C([6*])=O | 6.87 | 234 |  |
| [16*]c1ccc([16*])cc1 | 7.21 | 156 |  |
| [16*]c1ccccc1 | 7.15 | 117 |  |
| [5*]N1CCN(C)CC1 | 7.21 | 117 |  |