Receptor
PDB id Resolution Class Description Source Keywords
3H8C 2.5 Å EC: 3.4.22.15 A COMBINED CRYSTALLOGRAPHIC AND MOLECULAR DYNAMICS STUDY OF L RETRO-BINDING INHIBITORS (COMPOUND 14) HOMO SAPIENS CYSTEINE PROTEASES CATHEPSIN L DISULFIDE BOND GLYCOPROTEIHYDROLASE LYSOSOME PROTEASE THIOL PROTEASE ZYMOGEN
Ref.: A COMBINED CRYSTALLOGRAPHIC AND MOLECULAR DYNAMICS CATHEPSIN L RETROBINDING INHIBITORS J.MED.CHEM. 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NSZ A:300;
B:400;
Valid;
Valid;
none;
none;
Ki = 0.019 uM
735.937 C41 H49 N7 O4 S [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H8C 2.5 Å EC: 3.4.22.15 A COMBINED CRYSTALLOGRAPHIC AND MOLECULAR DYNAMICS STUDY OF L RETRO-BINDING INHIBITORS (COMPOUND 14) HOMO SAPIENS CYSTEINE PROTEASES CATHEPSIN L DISULFIDE BOND GLYCOPROTEIHYDROLASE LYSOSOME PROTEASE THIOL PROTEASE ZYMOGEN
Ref.: A COMBINED CRYSTALLOGRAPHIC AND MOLECULAR DYNAMICS CATHEPSIN L RETROBINDING INHIBITORS J.MED.CHEM. 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3H8C Ki = 0.019 uM NSZ C41 H49 N7 O4 S [H]/N=C(/N....
2 3K24 - GLN LEU ALA n/a n/a
3 3H89 Ki = 0.023 uM NSX C57 H64 N8 O6 [H]/N=C(N)....
4 3BC3 Ki = 0.155 uM OPT C47 H55 N7 O5 S c1ccc(cc1)....
5 3H8B Ki = 0.511 uM NSY C57 H64 N8 O5 [H]/N=C(N)....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3H8C Ki = 0.019 uM NSZ C41 H49 N7 O4 S [H]/N=C(/N....
2 3K24 - GLN LEU ALA n/a n/a
3 3H89 Ki = 0.023 uM NSX C57 H64 N8 O6 [H]/N=C(N)....
4 3BC3 Ki = 0.155 uM OPT C47 H55 N7 O5 S c1ccc(cc1)....
5 3H8B Ki = 0.511 uM NSY C57 H64 N8 O5 [H]/N=C(N)....
6 2HH5 Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
7 2HHN Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
8 4P6E ic50 = 1290 nM 2FC C23 H28 N4 O2 CN1CCN(CC1....
9 3IEJ ic50 = 0.22 uM 599 C29 H30 Cl2 N4 O3 c1cc(ccc1C....
10 2F1G Ki = 0.029 uM GNF C25 H32 N4 O3 COc1ccc(cc....
11 2ATO Ki = 0.6 uM MYQ C4 H5 Au O4 S C([C@@H](C....
12 4X6H Ki = 22 nM I37 C16 H19 F N4 O2 c1cc(c(cc1....
13 4X6I Ki = 10 nM 3Y1 C16 H19 Br N4 O2 c1cc(c(cc1....
14 5JA7 - 6HM C16 H14 O4 c1ccc(cc1)....
15 1Q6K ic50 = 100 nM TCO C13 H23 N O3 CC(C)(C)OC....
16 3KX1 ic50 = 100 nM KX1 C20 H30 N4 c1c(nc(nc1....
17 5J94 - 1XF C10 H10 N2 O4 S c1ccc(c(c1....
18 3C9E Kd = 14 nM BDP ASG BDP ASG BDP ASG n/a n/a
19 4N8W - ASG C8 H15 N O9 S CC(=O)N[C@....
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: NSZ; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 NSZ 1 1
2 NSY 0.769231 0.865385
3 NSX 0.714286 0.775862
4 OPT 0.625 0.803571
5 BP4 CYS DAR TYR PEA 0.503937 0.793103
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H8C; Ligand: NSZ; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 3h8c.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OUA AES 0.04327 0.41016 None
2 3W9F I3P 0.03122 0.42703 2.72727
3 4J6O CIT 0.04159 0.40482 2.72727
4 2GMP NAG MAN 0.01838 0.42564 3.18182
5 2GMM MAN MAN 0.02126 0.42285 3.18182
6 1Q8S MAN MMA 0.02263 0.41768 3.18182
7 2PHT MAN MAN MAN 0.04677 0.40207 3.18182
8 1GPM CIT 0.01053 0.43706 3.63636
9 2POC UD1 0.03344 0.40415 3.63636
10 5EOO CIT 0.04617 0.40241 4.09091
11 4CP8 MLI 0.0419 0.40454 5.90909
12 2CCV A2G 0.007484 0.44776 5.94059
13 1GG6 APL 0.04464 0.40663 6.87023
14 4KPM BEN 0.03142 0.41787 7.5
15 4ISS TAR 0.03841 0.40445 12.2727
Pocket No.: 2; Query (leader) PDB : 3H8C; Ligand: NSZ; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 3h8c.bio2) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NU4 MLA 0.007313 0.41688 None
2 1SBR VIB 0.03974 0.4052 1.5
3 2JE7 XMM 0.04511 0.40221 2.72727
4 2AUY NAG MAN MMA 0.02925 0.40103 3.18182
5 2HYR BGC GLC 0.01521 0.41993 5
6 3R51 MMA 0.03168 0.40539 7.5
7 1LOB MMA 0.01591 0.42223 9.61539
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