kras.pdb to 27 ligands.Average speed: 1.23 dockings/minute
| jobID | executionID | Status | Started At | Running Time |
|---|---|---|---|---|
| 4969a2c2-6350-4aef-bfc2-f67644b78f1d | muu823qhcjezetqnic5ol | Succeeded | an hour ago | 22 |
[
{
"protein": {
"key": "entities/proteins/kras.pdb",
"$provider": "ufa"
},
"box_size": [
15.494621789991566,
15.494621789991566,
15.494621789991566
],
"smiles_list": [
"COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1OC",
"COc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc(OC)c1OC",
"C=CC(=O)Nc1ccc(-n2nc(C)c(-c3c(C)ccc4[nH]ncc34)c2C)cc1",
"CN(C)Cc1[nH]c2ccccc2c1[C@H]1NC(=O)c2ccc(O)cc21",
"COc1cc(/C=C/C(=O)c2c(F)cccc2F)cc(OC)c1OC",
"Oc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)ncnc3c2F)c2ccccc2c1",
"C=CC(=O)N1CCN(c2ncnc3c2CCN(c2cccc4ccccc24)C3)CC1",
"C=CC(=O)N1CCN2Cc3ccc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1",
"COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC",
"COc1cc(/C=C/C(=O)c2ccc(N)cc2)cc(OC)c1OC",
"Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN",
"C=CC(=O)N1CC2(CC(n3nc(C(C)C)c(-c4c(C)ccc5[nH]ncc45)c3C)C2)C1",
"COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1",
"C=CC(=O)N1CCN2Cc3cc(F)c(-c4c(C)cccc4O)c(F)c3OC[C@H]2C1",
"C=CC(=O)Nc1ccc(-n2nc(C(C)C)c(-c3c(C)ccc4[nH]ncc34)c2C)cc1",
"C=CC(=O)Nc1ccc(-n2nc(C)c(-c3c(C)ccc4[nH]ncc34)c2C)c(F)c1",
"COc1cc(/C=C/C(=O)c2ccccn2)cc(OC)c1OC",
"C=CC(=O)N1CCN(c2ncnc3c2CCN(c2c(O)cccc2F)C3)CC1",
"COc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(OC)c1OC",
"C=CC(=O)N1CCN(Cc2cc(F)c(-c3c(O)cccc3Cl)c(F)c2)CC1",
"C=CC(=O)N1CCN(c2ncnc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1",
"COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC",
"O=S(=O)(NCCOc1ccc2ccccc2c1)c1ccc(NO)cc1",
"COc1cc(C(=O)/C=C/c2c(F)cccc2F)cc(OC)c1OC",
"C#Cc1cc(CN2CCN(C(=O)C=C)CC2)cc(F)c1-c1c(O)cccc1Cl",
"C=CC(=O)N1CCN(c2ncnc3c2CCN(c2cc(O)ccc2F)C3)CC1",
"C=CC(=O)N1CC(NC(=O)Cn2ccc3cc(Br)ccc32)C1"
],
"pocket_center": [
17.29767608642578,
-9.101072311401367,
21.67137336730957
]
}
]
[
{
"data_file": {
"key": "tool-runs/Docking/kras.pdb/71ffb46287c101ff4428a52bcb5a8013/results.csv",
"$provider": "ufa"
},
"results_sdf": {
"key": "tool-runs/Docking/kras.pdb/71ffb46287c101ff4428a52bcb5a8013/results.sdf",
"$provider": "ufa"
}
}
]