Receptor
PDB id Resolution Class Description Source Keywords
2ATO 2 Å EC: 3.4.22.38 CRYSTAL STRUCTURE OF HUMAN CATHEPSIN K IN COMPLEX WITH MYOCRISIN HOMO SAPIENS CATHEPSIN K MYOCRYSIN HYDROLASE
Ref.: EFFECTS OF DISEASE-MODIFYING ANTI-RHEUMATIC DRUGS (DMARDS) ON THE ACTIVITIES OF RHEUMATOID ARTHRITIS-ASSOCIATED CATHEPSINS K AND S. BIOL.CHEM. V. 388 331 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYQ A:217;
Valid;
none;
Ki = 0.6 uM
346.112 C4 H5 Au O4 S C([C@...
SO4 A:216;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4X6I 1.87 Å EC: 3.4.22.38 DEVELOPMENT OF N-(FUNCTIONALIZED BENZOYL)-HOMOCYCLOLEUCYL- GLYCINONITRILES AS POTENT CATHEPSIN K INHIBITORS. HOMO SAPIENS CATHEPSIN K INHIBITOR HYDROLASE
Ref.: DEVELOPMENT OF N-(FUNCTIONALIZED BENZOYL)-HOMOCYCLOLEUCYL-GLYCINONITRILES AS POTENT K INHIBITORS. J.MED.CHEM. V. 58 6928 2015
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ATO Ki = 0.6 uM MYQ C4 H5 Au O4 S C([C@@H](C....
2 4X6H Ki = 22 nM I37 C16 H19 F N4 O2 c1cc(c(cc1....
3 4X6I Ki = 10 nM 3Y1 C16 H19 Br N4 O2 c1cc(c(cc1....
4 5JA7 - 6HM C16 H14 O4 c1ccc(cc1)....
5 1Q6K ic50 = 26 nM TCO C13 H23 N O3 CC(C)(C)OC....
6 3KX1 ic50 = 100 nM KX1 C20 H30 N4 c1c(nc(nc1....
7 5J94 - 1XF C10 H10 N2 O4 S c1ccc(c(c1....
8 3C9E Kd ~ 12 nM BDP ASG BDP ASG BDP ASG n/a n/a
9 4N8W - ASG C8 H15 N O9 S CC(=O)N[C@....
70% Homology Family (24)
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 6F06 - C7T C27 H27 Cl N4 O4 c1cc2c(cc1....
5 3BC3 Ki = 0.155 uM OPT C47 H55 N7 O5 S c1ccc(cc1)....
6 3H8B Ki = 0.511 uM NSY C57 H64 N8 O5 [H]/N=C(N)....
7 2HH5 Ki = 0.032 uM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
8 2HHN Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
9 4P6E ic50 = 1290 nM 2FC C23 H28 N4 O2 CN1CCN(CC1....
10 5QBV - N2D C34 H34 Cl2 N6 O3 CN1c2ccc(c....
11 3IEJ ic50 = 0.22 uM 599 C29 H30 Cl2 N4 O3 c1cc(ccc1C....
12 4P6G ic50 = 7.7 nM 2FZ C25 H29 F N4 O5 CNC(=O)O[C....
13 5QBY - N2A C34 H33 Cl2 F N6 O3 CN1c2ccc(c....
14 5QC4 ic50 = 0.15 uM BC7 C32 H44 F3 N5 O4 S CC(=O)N1CC....
15 2F1G Ki = 0.029 uM GNF C25 H32 N4 O3 COc1ccc(cc....
16 2ATO Ki = 0.6 uM MYQ C4 H5 Au O4 S C([C@@H](C....
17 4X6H Ki = 22 nM I37 C16 H19 F N4 O2 c1cc(c(cc1....
18 4X6I Ki = 10 nM 3Y1 C16 H19 Br N4 O2 c1cc(c(cc1....
19 5JA7 - 6HM C16 H14 O4 c1ccc(cc1)....
20 1Q6K ic50 = 26 nM TCO C13 H23 N O3 CC(C)(C)OC....
21 3KX1 ic50 = 100 nM KX1 C20 H30 N4 c1c(nc(nc1....
22 5J94 - 1XF C10 H10 N2 O4 S c1ccc(c(c1....
23 3C9E Kd ~ 12 nM BDP ASG BDP ASG BDP ASG n/a n/a
24 4N8W - ASG C8 H15 N O9 S CC(=O)N[C@....
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: MYQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MYQ 1 1
2 TRC 0.407407 0.608696
Similar Ligands (3D)
Ligand no: 1; Ligand: MYQ; Similar ligands found: 35
No: Ligand Similarity coefficient
1 CRN 0.9283
2 OAA 0.9224
3 LMR 0.9138
4 ASP 0.9121
5 ASN 0.9113
6 MLT 0.9089
7 NXA 0.9001
8 DAS 0.8974
9 UGC 0.8876
10 AKG 0.8874
11 3V4 0.8852
12 SIN 0.8832
13 HSE 0.8823
14 VAL 0.8797
15 MLE 0.8796
16 SPV 0.8794
17 URQ 0.8779
18 2PG 0.8769
19 MAE 0.8765
20 ILE 0.8757
21 GLU 0.8746
22 8EZ 0.8741
23 NMG 0.8740
24 THR 0.8709
25 PZI 0.8697
26 K6H 0.8681
27 TZE 0.8680
28 LEU 0.8653
29 PCA 0.8645
30 PRO 0.8640
31 R9S 0.8621
32 51F 0.8555
33 NVA 0.8554
34 2LP 0.8535
35 AHR 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X6I; Ligand: 3Y1; 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: 4x6i.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback