Receptor
PDB id Resolution Class Description Source Keywords
1BQI 2.5 Å EC: 3.4.22.2 USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF C INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPD EMONSTRATE BINDING TO S'-SUBSITES. CARICA PAPAYA HYDROLASE SULFHYDRYL PROTEINASE PAPAIN
Ref.: USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DE CATHEPSIN K INHIBITORS: CRYSTAL STRUCTURES OF TWO PAPAIN-INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES. J.MED.CHEM. V. 41 4567 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SBA A:300;
 Valid;
 none;
 submit data
408.532 C22 H36 N2 O5 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PIP 1.7 Å EC: 3.4.22.2 CRYSTAL STRUCTURE OF PAPAIN-SUCCINYL-GLN-VAL-VAL-ALA-ALA-P- NITROANILIDE COMPLEX AT 1.7 ANGSTROMS RESOLUTION: NONCOVALEM ODE OF A COMMON SEQUENCE OF ENDOGENOUS THIOL PROTEASE INHI CARICA PAPAYA THIOL PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF PAPAIN-SUCCINYL-GLN-VAL-VAL-ALA-ALA-P-NITROANILIDE AT 1.7-A RESOLUTION: NONCOVALENT BINDING MODE OF A SEQUENCE OF ENDOGENOUS THIOL PROTEASE INHIBITORS. BIOCHEMISTRY V. 31 11305 1992
Members (2)
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@@....
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 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@@....
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: SBA; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SBA 1 1
2 LDZ 0.556962 0.826087
3 AZ0 0.489583 0.745763
4 A6I 0.48913 0.677966
5 NX6 0.445946 0.723404
6 PHQ DAS 0.445946 0.659574
7 4PK 0.444444 0.623188
8 BBL 0.444444 0.673913
9 PHQ DTH 0.44 0.666667
10 MP2 0.4375 0.692308
11 PHQ DGL 0.428571 0.625
12 186 0.411111 0.755102
13 EQG 0.410256 0.614286
14 79E 0.406593 0.655738
15 FVF 0.404255 0.719298
16 79F 0.402174 0.66129
17 BD5 0.4 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: SBA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PIP; Ligand: SIN GLN VAL VAL ALA ALA NIT; 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: 1pip.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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