Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:306;
A:303;
A:302;
A:304;
A:305;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
3Y1 A:301;
Valid;
none;
Ki = 10 nM
379.252 C16 H19 Br N4 O2 c1cc(...
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 = 100 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 = 14 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 (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: 3Y1; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3Y1 1 1
2 I37 0.539474 0.907407
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X6I; Ligand: 3Y1; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 4x6i.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B6C SDN 0.01323 0.41649 1.86047
2 1OFS SUC 0.01991 0.40235 2.6738
3 2Q7V FAD 0.019 0.40459 3.25581
4 4RKX 3S9 0.000003616 0.47088 3.72093
5 2GMM MAN MAN 0.004922 0.43715 3.72093
6 2NU5 NAG 0.01129 0.40846 4.09836
7 2RCU BUJ 0.02072 0.41082 5.11628
8 4YRY FAD 0.01832 0.40621 5.11628
9 3VET TOY 0.03965 0.40181 5.11628
10 1LOB MMA 0.01868 0.40448 7.69231
11 3AD8 NAD 0.005311 0.42275 9.09091
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