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 CRUZAIN, A 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 CRUZAIN, A 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 (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....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PIP Ki < 10 uM SIN GLN VAL VAL ALA ALA NIT n/a n/a
2 1BQI - SBA C22 H36 N2 O5 CC(C)C[C@@....
3 2B1N - LYS ALA SER VAL GLY n/a n/a
4 3H8C Ki = 0.019 uM NSZ C41 H49 N7 O4 S [H]/N=C(/N....
5 3K24 - GLN LEU ALA n/a n/a
6 3H89 Ki = 0.023 uM NSX C57 H64 N8 O6 [H]/N=C(N)....
7 3BC3 Ki = 0.155 uM OPT C47 H55 N7 O5 S c1ccc(cc1)....
8 3H8B Ki = 0.511 uM NSY C57 H64 N8 O5 [H]/N=C(N)....
9 2HH5 Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
10 2HHN Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
11 4P6E ic50 = 1290 nM 2FC C23 H28 N4 O2 CN1CCN(CC1....
12 3IEJ ic50 = 0.22 uM 599 C29 H30 Cl2 N4 O3 c1cc(ccc1C....
13 4P6G ic50 = 7.7 nM 2FZ C25 H29 F N4 O5 CNC(=O)O[C....
14 2F1G Ki = 0.029 uM GNF C25 H32 N4 O3 COc1ccc(cc....
15 2ATO Ki = 0.6 uM MYQ C4 H5 Au O4 S C([C@@H](C....
16 4X6H Ki = 22 nM I37 C16 H19 F N4 O2 c1cc(c(cc1....
17 4X6I Ki = 10 nM 3Y1 C16 H19 Br N4 O2 c1cc(c(cc1....
18 5JA7 - 6HM C16 H14 O4 c1ccc(cc1)....
19 1Q6K ic50 = 100 nM TCO C13 H23 N O3 CC(C)(C)OC....
20 3KX1 ic50 = 100 nM KX1 C20 H30 N4 c1c(nc(nc1....
21 5J94 - 1XF C10 H10 N2 O4 S c1ccc(c(c1....
22 3C9E Kd = 14 nM BDP ASG BDP ASG BDP ASG n/a n/a
23 4N8W - ASG C8 H15 N O9 S CC(=O)N[C@....
24 1U9Q Ki = 1102.9 nM 186 C23 H24 N2 O5 C[C@@H](C=....
25 3KKU Ki = 2 uM B95 C17 H16 Br N3 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
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 DAL 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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U9Q; Ligand: 186; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 1u9q.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ESS 18N 0.01177 0.41681 1.86047
2 2XYA 7L4 0.01491 0.42183 2.1978
3 4UP4 NDG 0.01616 0.41824 2.32558
4 4UP4 NAG 0.01616 0.41824 2.32558
5 2BDG PBZ 0.0159 0.40876 2.32558
6 1HQL GLA MBG 0.006349 0.42594 2.7907
7 4NFE BEN 0.01553 0.41173 2.7907
8 5DQY BEZ 0.003961 0.44293 2.85714
9 4XMF HSM 0.01012 0.4138 3.80435
10 4SGA ACE PRO ALA PRO PHE 0.004746 0.41681 3.8674
11 4RKX 3S9 0.000007252 0.57757 4.18605
12 2GNB MAN 0.001317 0.4665 4.18605
13 2GNM MAN 0.003529 0.44497 4.18605
14 2GMM MAN MAN 0.003412 0.44331 4.18605
15 1UKG MMA 0.003867 0.44243 4.18605
16 2PHX MAN MAN 0.007811 0.42664 4.18605
17 2PHU MAN MAN 0.008043 0.42626 4.18605
18 1Q8S MAN MMA 0.008028 0.42624 4.18605
19 1Q8O MAN MMA 0.009099 0.4232 4.18605
20 2PHT MAN MAN MAN 0.01082 0.4192 4.18605
21 2GMP NAG MAN 0.01628 0.40889 4.18605
22 2PHW MAN MAN 0.01929 0.40449 4.18605
23 2PHR MAN MAN 0.02017 0.4035 4.18605
24 2OUA AES 0.01134 0.4223 4.25532
25 5H6S HDH 0.02526 0.40316 4.65116
26 1RTF BEN 0.02356 0.40251 4.65116
27 5M04 GDP 0.01243 0.40966 5.5814
28 2PKA BEN 0.01128 0.41781 6.25
29 2NV2 GLN 0.01449 0.41082 8.33333
30 1MVQ MMA 0.01601 0.4001 9.30233
31 1LOB MMA 0.01364 0.40766 9.61539
32 2PEL LAT 0.01116 0.41698 10.2326
33 1GPM CIT 0.01766 0.40769 10.2326
34 2PEL LBT 0.01754 0.4066 10.2326
35 3GCM 5GP 0.03104 0.41404 14.6341
36 1ULM NAG NAG NAG 0.007666 0.43099 17.0732
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