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Job #195 - ligands in co-crystal

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	AMP-NSP3
2D and 3D depictions
SMILES	Nc1ncnc2c1ncn2C3OC(COP(=O)(O)O)C(O)C3O
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10

Ligand Models 2

Name	S-Adenosylmethionine-NSP16
2D and 3D depictions
SMILES	C[S+](CCC(N)C(=O)[O-])CC3OC(n2cnc1c(N)ncnc12)C(O)C3O
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10

Ligand Models 3

Name	SCHEMBL17719237-RDRP
2D and 3D depictions
SMILES	N#CC3(c1ccc2c(N)ncnn12)OC(COP(=O)(O)O)C(O)C3O
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10

Ligand Models 4

Name	MLN-4760-ACE2
2D and 3D depictions
SMILES	CC(C)CC(NC(Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(=O)O)C(=O)O
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10

Ligand Models 5

Name	GTPL10716-3CLPro
2D and 3D depictions
SMILES	Cc3cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C\C(=O)OCc1ccccc1)C[C@@H]2CCNC2=O)C(C)C)no3
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10