Receptor
PDB id Resolution Class Description Source Keywords
4P6G 1.58 Å EC: 3.4.22.27 CRYSTAL STRUCTURE OF HUMAN CATHEPSIN S BOUND TO A NON-COVALE INHIBITOR. HOMO SAPIENS CATHESPSIN S NON-COVALENT INHIBITOR CYSTEINE PROTEASE
Ref.: DISCOVERY OF CATHEPSIN S INHIBITOR LY3000328 FOR TH TREATMENT OF ABDOMINAL AORTIC ANEURYSM. ACS MED.CHEM.LETT. V. 5 1138 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2FZ A:301;
B:301;
D:301;
C:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 7.7 nM
484.52 C25 H29 F N4 O5 CNC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P6G 1.58 Å EC: 3.4.22.27 CRYSTAL STRUCTURE OF HUMAN CATHEPSIN S BOUND TO A NON-COVALE INHIBITOR. HOMO SAPIENS CATHESPSIN S NON-COVALENT INHIBITOR CYSTEINE PROTEASE
Ref.: DISCOVERY OF CATHEPSIN S INHIBITOR LY3000328 FOR TH TREATMENT OF ABDOMINAL AORTIC ANEURYSM. ACS MED.CHEM.LETT. V. 5 1138 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HH5 Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
2 2HHN Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
3 4P6E ic50 = 1290 nM 2FC C23 H28 N4 O2 CN1CCN(CC1....
4 3IEJ ic50 = 0.22 uM 599 C29 H30 Cl2 N4 O3 c1cc(ccc1C....
5 4P6G ic50 = 7.7 nM 2FZ C25 H29 F N4 O5 CNC(=O)O[C....
6 2F1G Ki = 0.029 uM GNF C25 H32 N4 O3 COc1ccc(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P6G ic50 = 7.7 nM 2FZ C25 H29 F N4 O5 CNC(=O)O[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: 2FZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2FZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P6G; Ligand: 2FZ; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 4p6g.bio4) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OVD ORO 0.02861 0.41038 1.76991
2 1OVD FMN 0.02861 0.41038 1.76991
3 4SGA ACE PRO ALA PRO PHE 0.005248 0.41912 2.20994
4 4BGB ADP 0.0147 0.40376 2.65487
5 2Q1W NAD 0.0235 0.41059 3.09735
6 2CVQ NDP 0.02514 0.40558 3.09735
7 3ICS FAD 0.04172 0.40368 3.09735
8 1F0X FAD 0.03272 0.40924 3.53982
9 5UOX 8GY 0.01664 0.40621 3.53982
10 3A2Q ACA ACA 0.01051 0.40892 3.9823
11 3NC9 TR3 0.04811 0.4004 4.42478
12 4RKX 3S9 0.0002272 0.4604 4.86726
13 2Z6J FMN 0.02778 0.40337 4.86726
14 2GMM MAN MAN 0.01376 0.40293 4.86726
15 2GN3 MAN 0.02175 0.40293 4.86726
16 4ISS TAR 0.006472 0.42042 5.30973
17 1PVN MZP 0.04041 0.40531 5.30973
18 3FC4 EDO 0.04506 0.4373 5.75221
19 5WGR FAD 0.03183 0.41169 5.75221
20 1HDR NAD 0.04951 0.40776 5.75221
21 3ZLB ANP 0.005739 0.42895 6.03015
22 1JUV NDP 0.02554 0.40268 7.25389
23 4NTD FAD 0.006206 0.4469 7.52212
24 1RYI FAD 0.01952 0.42378 7.52212
25 1LOB MMA 0.01269 0.40059 7.73481
26 5EYP GTP 0.01858 0.40964 7.9646
27 5EIB GTP 0.02735 0.40118 7.9646
28 2YAB AMP 0.01128 0.40935 8.84956
29 3AD8 FAD 0.03257 0.42728 12.1212
30 3AD8 PYC 0.03257 0.42728 12.1212
31 2GAG FAD 0.03267 0.41525 15.1515
32 5ITZ GTP 0.0221 0.40585 15.5039
33 3HRD MCN 0.03046 0.40694 18.5841
34 5JBE GLC GLC GLC GLC GLC 0.03625 0.40402 18.5841
35 2BRY FAD 0.03311 0.40401 21.2389
Pocket No.: 2; Query (leader) PDB : 4P6G; Ligand: 2FZ; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 4p6g.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PHP ADP 0.01021 0.41666 2.21239
2 1XHC FAD 0.02166 0.41668 3.09735
3 2HQM FAD 0.03838 0.40909 3.53982
4 3IID APR 0.02682 0.4029 3.79147
5 1QPG MAP 0.01994 0.40533 7.07965
6 2P3C 3TL 0.04337 0.40187 12.1212
7 1JXN MFU 0.01749 0.40009 12.8319
Pocket No.: 3; Query (leader) PDB : 4P6G; Ligand: 2FZ; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 4p6g.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G27 BB1 0.01513 0.40179 3.57143
2 2CBZ ATP 0.01727 0.42995 3.9823
3 2PHT MAN MAN MAN 0.024 0.41921 4.86726
4 5FJJ MAN 0.007795 0.45001 18.1416
Pocket No.: 4; Query (leader) PDB : 4P6G; Ligand: 2FZ; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 4p6g.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JI0 ATP 0.04439 0.40259 8.40708
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