Receptor
PDB id Resolution Class Description Source Keywords
1U9Q 2.3 Å EC: 3.4.22.51 CRYSTAL STRUCTURE OF CRUZAIN BOUND TO AN ALPHA-KETOESTER TRYPANOSOMA CRUZI CLAN-CA CYSTEINE PROTEASE; COVALENT INHIBITOR HYDROLASE
Ref.: DEVELOPMENT OF ALPHA-KETO-BASED INHIBITORS OF CRUZA CYSTEINE PROTEASE IMPLICATED IN CHAGAS DISEASE BIOORG.MED.CHEM. V. 13 2141 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
186 X:300;
 Valid;
 none;
 Ki = 1102.9 nM
408.447 C23 H24 N2 O5 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U9Q 2.3 Å EC: 3.4.22.51 CRYSTAL STRUCTURE OF CRUZAIN BOUND TO AN ALPHA-KETOESTER TRYPANOSOMA CRUZI CLAN-CA CYSTEINE PROTEASE; COVALENT INHIBITOR HYDROLASE
Ref.: DEVELOPMENT OF ALPHA-KETO-BASED INHIBITORS OF CRUZA CYSTEINE PROTEASE IMPLICATED IN CHAGAS DISEASE BIOORG.MED.CHEM. V. 13 2141 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1U9Q Ki = 1102.9 nM 186 C23 H24 N2 O5 C[C@@H](C=....
2 3KKU Ki = 2 uM B95 C17 H16 Br N3 O2 c1ccc2c(c1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6EX8 Ki = 11 nM C2K C25 H27 Cl F3 N3 O4 c1cc2c(cc1....
2 6EXO Ki = 5.1 nM C3E C24 H22 Cl N3 O4 c1ccc2c(c1....
3 6EXQ Ki = 9 nM C2W C25 H26 Cl N3 O5 COc1ccc2c(....
4 1U9Q Ki = 1102.9 nM 186 C23 H24 N2 O5 C[C@@H](C=....
5 3KKU Ki = 2 uM B95 C17 H16 Br N3 O2 c1ccc2c(c1....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6EX8 Ki = 11 nM C2K C25 H27 Cl F3 N3 O4 c1cc2c(cc1....
2 6EXO Ki = 5.1 nM C3E C24 H22 Cl N3 O4 c1ccc2c(c1....
3 6EXQ Ki = 9 nM C2W C25 H26 Cl N3 O5 COc1ccc2c(....
4 1PIP Ki < 10 uM SIN GLN VAL VAL ALA ALA NIT n/a n/a
5 1BQI - SBA C22 H36 N2 O5 CC(C)C[C@@....
6 2B1N - LYS ALA SER VAL GLY n/a n/a
7 3H8C Ki = 0.019 uM NSZ C41 H49 N7 O4 S [H]/N=C(/N....
8 3K24 - GLN LEU ALA n/a n/a
9 3H89 Ki = 0.023 uM NSX C57 H64 N8 O6 [H]/N=C(N)....
10 6F06 - C7T C27 H27 Cl N4 O4 c1cc2c(cc1....
11 3BC3 Ki = 0.155 uM OPT C47 H55 N7 O5 S c1ccc(cc1)....
12 3H8B Ki = 0.511 uM NSY C57 H64 N8 O5 [H]/N=C(N)....
13 2HH5 Ki = 0.032 uM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
14 2HHN Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
15 4P6E ic50 = 1290 nM 2FC C23 H28 N4 O2 CN1CCN(CC1....
16 5QBV - N2D C34 H34 Cl2 N6 O3 CN1c2ccc(c....
17 3IEJ ic50 = 0.22 uM 599 C29 H30 Cl2 N4 O3 c1cc(ccc1C....
18 4P6G ic50 = 7.7 nM 2FZ C25 H29 F N4 O5 CNC(=O)O[C....
19 5QBY - N2A C34 H33 Cl2 F N6 O3 CN1c2ccc(c....
20 5QC4 ic50 = 0.15 uM BC7 C32 H44 F3 N5 O4 S CC(=O)N1CC....
21 2F1G Ki = 0.029 uM GNF C25 H32 N4 O3 COc1ccc(cc....
22 2ATO Ki = 0.6 uM MYQ C4 H5 Au O4 S C([C@@H](C....
23 4X6H Ki = 22 nM I37 C16 H19 F N4 O2 c1cc(c(cc1....
24 4X6I Ki = 10 nM 3Y1 C16 H19 Br N4 O2 c1cc(c(cc1....
25 5JA7 - 6HM C16 H14 O4 c1ccc(cc1)....
26 1Q6K ic50 = 26 nM TCO C13 H23 N O3 CC(C)(C)OC....
27 3KX1 ic50 = 100 nM KX1 C20 H30 N4 c1c(nc(nc1....
28 5J94 - 1XF C10 H10 N2 O4 S c1ccc(c(c1....
29 3C9E Kd ~ 12 nM BDP ASG BDP ASG BDP ASG n/a n/a
30 4N8W - ASG C8 H15 N O9 S CC(=O)N[C@....
31 1U9Q Ki = 1102.9 nM 186 C23 H24 N2 O5 C[C@@H](C=....
32 3KKU Ki = 2 uM B95 C17 H16 Br N3 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 186; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 186 1 1
2 BD5 0.53012 0.840909
3 FVF 0.511364 0.735849
4 PHQ DAS 0.459459 0.674419
5 LDZ 0.44186 0.813953
6 PHQ ALA 0.438356 0.682927
7 AG6 0.436893 0.829787
8 PHQ DGL 0.423077 0.674419
9 NX6 0.421053 0.704545
10 BBL 0.418919 0.731707
11 PHQ DTH 0.415584 0.72093
12 MP2 0.414634 0.708333
13 SBA 0.411111 0.755102
14 PHP 0.402299 0.672727
Similar Ligands (3D)
Ligand no: 1; Ligand: 186; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U9Q; Ligand: 186; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1u9q.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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