Description

COVID Moonshot Sprint 4 to prioritize Ugi compounds based on ALP-POS-c59291d4-6 to optimize substituents in P2 pocket

Progress

90.74%

Distributions

relative free energy distribution cumulative free energy distribution

Leaderboard

Rank Compound SMILES ΔG / kcal mol-1
1 EN300-62447 molecule CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(CCC[N@@H+]2CCC[C@@H](C2)C(=O)N)C(=O)c3ccco3 −12.8 ± 0.3
2 EN300-79027 molecule CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(c2ccc(c(c2)NC(=O)C3CCCCC3)OC)C(=O)c4ccco4 −11.4 ± 0.2
3 EN300-253972 molecule CC(C)(C)[C@H]1CCC[C@@H]1N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3 −10.9 ± 0.2
4 EN300-67492 molecule CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)CCNC(=O)c2ccccc2N)C(=O)c3ccco3 −10.1 ± 0.3
5 EN300-313986 molecule Cc1nc(on1)C2(CCOCC2)N([C@H](c3cccnc3)C(=O)NC(C)(C)C)C(=O)c4ccco4 −9.9 ± 0.2
6 EN300-622275 molecule C[C@@H]1C[N@@H+](CC[C@@H]1CN([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3)Cc4ccccc4 −9.3 ± 0.5
7 EN300-187741 molecule CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c2ccco2)C(=O)N3CCCc4c3cc(cc4)N −9.1 ± 0.2
8 EN300-724914 molecule CC(C)(C)NC(=O)[C@H](c1cccnc1)N(c2ccc3c(c2)nc(o3)c4cccc5c4cccc5Br)C(=O)c6ccco6 −9.0 ± 0.2
9 EN300-6738687 molecule CC(C)(C)NC(=O)[C@H](c1cccnc1)N(Cc2cc(cs2)C(F)(F)F)C(=O)c3ccco3 −9.0 ± 0.1
10 EN300-2008490 molecule CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(CCCC(C(F)(F)F)(F)F)C(=O)c2ccco2 −9.0 ± 0.2

Raw data

Structures

Last updated 2020-10-02T01:28:15.276861+00:00
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