Receptor
PDB id Resolution Class Description Source Keywords
4MDS 1.6 Å EC: 3.4.22.69 DISCOVERY OF N-(BENZO[1,2,3]TRIAZOL-1-YL)-N-(BENZYL)ACETAMID CARBOXAMIDES AS SEVERE ACUTE RESPIRATORY SYNDROME CORONAVIRC OV) 3CLPRO INHIBITORS: IDENTIFICATION OF ML300 AND NON-COVNA NOMOLAR INHIBITORS WITH AN INDUCED-FIT BINDING SARS CORONAVIRUS CHYMOTRYPSIN-LIKE PROTEASE HYDROLASE-HYDROLASE INHIBITOR C
Ref.: DISCOVERY OF N-(BENZO[1,2,3]TRIAZOL-1-YL)-N-(BENZYL)ACETAMIDO)PH CARBOXAMIDES AS SEVERE ACUTE RESPIRATORY SYNDROME CORONAVIRUS (SARS-COV) 3CLPRO INHIBITORS: IDENTIFIC ML300 AND NONCOVALENT NANOMOLAR INHIBITORS WITH AN INDUCED-FIT BINDING. BIOORG.MED.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:402;
A:403;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
23H A:401;
Valid;
none;
ic50 = 6.2 uM
515.607 C28 H33 N7 O3 CCC(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AVZ 2.46 Å EC: 3.4.22.69 STRUCTURE OF SARS 3CL PROTEASE WITH PEPTIDIC ALDEHYDE INHIBI CONTAINING CYCLOHEXYL SIDE CHAIN SARS CORONAVIRUS HYDROLASE PROTEINASE CONVERTING DESIGNED INHIBITOR HYDROLAHYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, AND EVALUATION O PEPTIDE-MIMETIC SARS 3CL PROTEASE INHIBITORS. J.MED.CHEM. V. 54 7962 2011
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TWW ic50 = 63 uM 3A7 C23 H29 Br N4 O2 c1cc(ccc1C....
2 4WY3 ic50 = 240 uM 3X5 C29 H34 N4 O2 c1ccc(cc1)....
3 3AW0 ic50 = 5.7 uM ACE SER ALA VAL LEU HSO n/a n/a
4 2GZ7 ic50 = 0.3 uM D3F C14 H7 Cl2 F3 N2 O6 S Cc1cc(c(cc....
5 4MDS ic50 = 6.2 uM 23H C28 H33 N7 O3 CCC(C)(C)N....
6 2QIQ ic50 = 80 uM CYV C32 H54 N4 O9 CCOC(=O)CC....
7 3V3M ic50 = 4.8 uM 0EN C26 H31 N3 O3 CC(C)(C)c1....
8 3AVZ ic50 = 65 nM ACE SER ALA VAL ALC HSO n/a n/a
9 2Z94 - TLD C7 H8 S2 Cc1ccc(c(c....
10 3ATW ic50 = 98 nM ACE THR VAL ALC HSO n/a n/a
11 2GZ8 ic50 = 3 uM F3F C16 H8 F3 N3 O2 S c1ccc(cc1)....
12 1UK4 - ASN SER THR LEU GLN n/a n/a
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TWW ic50 = 63 uM 3A7 C23 H29 Br N4 O2 c1cc(ccc1C....
2 4WY3 ic50 = 240 uM 3X5 C29 H34 N4 O2 c1ccc(cc1)....
3 3AW0 ic50 = 5.7 uM ACE SER ALA VAL LEU HSO n/a n/a
4 2GZ7 ic50 = 0.3 uM D3F C14 H7 Cl2 F3 N2 O6 S Cc1cc(c(cc....
5 4MDS ic50 = 6.2 uM 23H C28 H33 N7 O3 CCC(C)(C)N....
6 2QIQ ic50 = 80 uM CYV C32 H54 N4 O9 CCOC(=O)CC....
7 3V3M ic50 = 4.8 uM 0EN C26 H31 N3 O3 CC(C)(C)c1....
8 3AVZ ic50 = 65 nM ACE SER ALA VAL ALC HSO n/a n/a
9 2Z94 - TLD C7 H8 S2 Cc1ccc(c(c....
10 3ATW ic50 = 98 nM ACE THR VAL ALC HSO n/a n/a
11 2GZ8 ic50 = 3 uM F3F C16 H8 F3 N3 O2 S c1ccc(cc1)....
12 1UK4 - ASN SER THR LEU GLN n/a n/a
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TWW ic50 = 63 uM 3A7 C23 H29 Br N4 O2 c1cc(ccc1C....
2 4WY3 ic50 = 240 uM 3X5 C29 H34 N4 O2 c1ccc(cc1)....
3 3AW0 ic50 = 5.7 uM ACE SER ALA VAL LEU HSO n/a n/a
4 2GZ7 ic50 = 0.3 uM D3F C14 H7 Cl2 F3 N2 O6 S Cc1cc(c(cc....
5 4MDS ic50 = 6.2 uM 23H C28 H33 N7 O3 CCC(C)(C)N....
6 2QIQ ic50 = 80 uM CYV C32 H54 N4 O9 CCOC(=O)CC....
7 3V3M ic50 = 4.8 uM 0EN C26 H31 N3 O3 CC(C)(C)c1....
8 3AVZ ic50 = 65 nM ACE SER ALA VAL ALC HSO n/a n/a
9 2Z94 - TLD C7 H8 S2 Cc1ccc(c(c....
10 3ATW ic50 = 98 nM ACE THR VAL ALC HSO n/a n/a
11 2GZ8 ic50 = 3 uM F3F C16 H8 F3 N3 O2 S c1ccc(cc1)....
12 1UK4 - ASN SER THR LEU GLN n/a n/a
13 4YLU - R30 C22 H21 N5 O2 S CCC(=O)Nc1....
14 4YOG ic50 = 1.8 uM 4F5 C26 H28 N6 O3 S CC(=O)Nc1c....
15 4YOI ic50 = 0.33 uM 4F4 C24 H19 N5 O2 S2 c1ccc2c(c1....
16 4YOJ ic50 = 0.41 uM RFM C26 H21 N5 O2 S c1ccc(cc1)....
17 2ZU2 - DTZ H2 S2 Zn S[Zn]S
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 23H; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 23H 1 1
2 4F5 0.666667 0.876923
3 R30 0.401709 0.80303
Similar Binding Sites (Proteins are less than 50% similar to leader)
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