Description

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

Progress

Distributions

Leaderboard

Rank	Compound		SMILES	ΔG / kcal mol-1
1	EN300-62447		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		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		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		CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)CCNC(=O)c2ccccc2N)C(=O)c3ccco3	−10.1 ± 0.3
5	EN300-313986		Cc1nc(on1)C2(CCOCC2)N([C@H](c3cccnc3)C(=O)NC(C)(C)C)C(=O)c4ccco4	−9.9 ± 0.2
6	EN300-622275		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		CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c2ccco2)C(=O)N3CCCc4c3cc(cc4)N	−9.1 ± 0.2
8	EN300-724914		CC(C)(C)NC(=O)[C@H](c1cccnc1)N(c2ccc3c(c2)nc(o3)c4cccc5c4cccc5Br)C(=O)c6ccco6	−9.0 ± 0.2
9	EN300-6738687		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		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

• analysis.json

Structures

• ligands.pdf
• ligands.csv
• ligands.sdf
• proteins.pdb