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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 209 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 173 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 = 32 nM 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 = 100 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 = 14 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
Ligand no: 1; Ligand: 186; Similar ligands found: 17
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 DAL 0.438356 0.682927
7 PHQ ALA 0.438356 0.682927
8 AG6 0.436893 0.829787
9 PHQ GLU 0.423077 0.674419
10 PHQ DGL 0.423077 0.674419
11 NX6 0.421053 0.704545
12 BBL 0.418919 0.731707
13 PHQ DTH 0.415584 0.72093
14 PHQ THR 0.415584 0.72093
15 MP2 0.414634 0.708333
16 SBA 0.411111 0.755102
17 PHP 0.402299 0.672727
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: 52
This union binding pocket(no: 1) in the query (biounit: 1u9q.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6ALW BNV 1.39535
2 6ALW BMJ 1.39535
3 3ESS 18N 1.86047
4 2XYA 7L4 2.1978
5 3GD8 GOL 2.32558
6 4UP4 NDG 2.32558
7 4UP4 NAG 2.32558
8 5MB4 NDG 2.32558
9 4UP4 GAL NAG 2.32558
10 2BDG PBZ 2.32558
11 4NFE BEN 2.7907
12 5DQY BEZ 2.85714
13 1CT9 GLN 3.25581
14 6B74 BEN 3.72093
15 1WPY BTN 3.72093
16 2DXU BT5 3.72093
17 4DQ2 BTX 3.72093
18 4XMF HSM 3.80435
19 4SGA ACE PRO ALA PRO PHE 3.8674
20 4RKX 3S9 4.18605
21 2GNB MAN 4.18605
22 2GNM MAN 4.18605
23 2GMM MAN MAN 4.18605
24 1UKG MMA 4.18605
25 1Q8V MAN MAN 4.18605
26 2PHX MAN MAN 4.18605
27 2PHU MAN MAN 4.18605
28 1Q8S MAN MMA 4.18605
29 1Q8O MAN MMA 4.18605
30 2PHT MAN MAN MAN 4.18605
31 1JXN MFU 4.18605
32 2GMP NAG MAN 4.18605
33 2PHW MAN MAN 4.18605
34 2PHR MAN MAN 4.18605
35 2OUA AES 4.25532
36 4U8P UDP 4.65116
37 5H6S HDH 4.65116
38 1RTF BEN 4.65116
39 5M04 GDP 5.5814
40 1G51 AMO 5.5814
41 6F97 FAD 5.5814
42 2E9L PLM 6.04651
43 2PKA BEN 6.25
44 4CP8 MLI 6.97674
45 2NV2 GLN 8.33333
46 4TQK NAG 9.30233
47 1LOB MMA 9.61539
48 2PEL LAT 10.2326
49 1GPM CIT 10.2326
50 2PEL LBT 10.2326
51 3GCM 5GP 14.6341
52 1ULM NAG NAG NAG 17.0732
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