Receptor
PDB id Resolution Class Description Source Keywords
2HHA 2.35 Å EC: 3.4.14.5 THE STRUCTURE OF DPP4 IN COMPLEX WITH AN OXADIAZOLE INHIBITO HOMO SAPIENS HYDROLASE ALPHA/BETA BETA-PROPELLER DIMER
Ref.: DISCOVERY OF POTENT, SELECTIVE, AND ORALLY BIOAVAIL OXADIAZOLE-BASED DIPEPTIDYL PEPTIDASE IV INHIBITORS BIOORG.MED.CHEM.LETT. V. 16 5373 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3TP A:1000;
B:2000;
Valid;
Valid;
none;
none;
ic50 = 0.122 uM
378.446 C17 H22 N4 O4 S C[C@H...
NA A:3000;
Part of Protein;
none;
submit data
22.99 Na [Na+]
NAG A:1092;
A:1281;
A:1520;
B:2092;
B:2150;
B:2321;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG H:1;
J:1;
I:1;
K:1;
D:1;
G:1;
E:1;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NDG F:1;
C:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RWQ 2.2 Å EC: 3.4.14.5 HUMAN DIPEPTIDYL PEPTIDASE IV IN COMPLEX WITH 5-AMINOMETHYL- DICHLORO-PHENYL)-2-(3,5-DIMETHOXY-PHENYL)-PYRIMIDIN-4-YLAMI HOMO SAPIENS DIPEPTIDYL PEPTIDASE IV EXOPEPTIDASE ADENOSINE BINDING DRDESIGN COMPLEX STRUCTURE HYDROLASE
Ref.: AMINOMETHYLPYRIMIDINES AS NOVEL DPP-IV INHIBITORS: 10(5)-FOLD ACTIVITY INCREASE BY OPTIMIZATION OF ARO SUBSTITUENTS BIOORG.MED.CHEM.LETT. V. 14 1491 2004
Members (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3SWW Ki = 4 nM KXB C18 H19 Cl2 N3 O2 Cc1c(c(c2c....
2 1X70 ic50 = 18 nM 715 C16 H15 F6 N5 O c1c(c(cc(c....
3 1WCY - ILE PRO ILE n/a n/a
4 3NOX Ki = 2.2 nM 6A5 C19 H19 Cl2 N5 O2 Cc1c(c(n2c....
5 2QOE ic50 = 25 nM 448 C17 H17 F6 N5 O C[C@@H]1c2....
6 3C45 ic50 = 0.00021 uM 317 C21 H25 Cl F N3 O3 S CS(=O)(=O)....
7 3F8S ic50 = 12.9 nM PF2 C17 H24 F2 N6 O c1cnc(nc1)....
8 2IIV ic50 = 6.6 nM 565 C16 H20 F3 N3 O2 C[C@@H]1C(....
9 3VJK ic50 = 0.37 nM M51 C22 H30 N6 O S Cc1cc(n(n1....
10 2HHA ic50 = 0.122 uM 3TP C17 H22 N4 O4 S C[C@H](c1n....
11 2P8S ic50 = 21 nM 417 C18 H19 F6 N5 c1c(c(cc(c....
12 3G0B ic50 = 0.007 uM T22 C18 H21 N5 O2 CN1C(=O)C=....
13 2FJP ic50 = 4.3 nM S14 C22 H25 F N6 O2 CN(C)C(=O)....
14 2OPH ic50 = 0.016 uM 277 C17 H30 F N3 O2 C[C@@H](C1....
15 3VJL ic50 = 5.6 nM W94 C23 H28 F3 N5 O S c1ccc(cc1)....
16 2QJR ic50 = 6.4 nM PZF C20 H18 F3 N5 O COc1ccc(cn....
17 3G0G ic50 = 0.005 uM RUM C17 H18 Br N5 O c1ccc(c(c1....
18 3CCB ic50 = 30 uM B2Y C13 H13 N c1ccc(cc1)....
19 3VJM ic50 = 0.37 nM W61 C22 H26 F3 N5 O S c1ccc2c(c1....
20 5T4E ic50 = 4376 nM 75L C27 H31 N9 O CC#CCn1c2c....
21 4N8E ic50 = 0.02 uM 2KV C18 H25 Cl N2 O c1cc(cc(c1....
22 3KWF ic50 = 6.8 nM B1Q C20 H28 F N3 O3 COc1cc2c(c....
23 4LKO Ki = 8.3 nM 1WH C18 H19 Cl2 N3 O2 Cc1c(c(c2c....
24 5KBY Ki = 61 nM 6RL C18 H20 F N5 O2 CN1C(=O)C=....
25 3G0D ic50 ~ 5 nM XIH C20 H23 N7 O2 CN1c2c(n(c....
26 2IIT ic50 = 2.6 nM 872 C17 H19 F6 N3 O2 c1c(c(cc(c....
27 3HAB ic50 = 0.0042 uM 677 C18 H16 F3 N3 O2 S CS(=O)(=O)....
28 4N8D ic50 = 11.9 uM 2KS C22 H27 N O c1ccc(cc1)....
29 3D4L ic50 = 32 nM 605 C21 H18 F2 N2 O c1cc(cc(c1....
30 4JH0 Ki = 0.94 nM 1MD C19 H20 Cl2 N4 O2 Cc1c(c(c2c....
31 2QTB ic50 = 4.8 nM 474 C22 H30 F2 N6 O2 CN(C)C(=O)....
32 2OGZ ic50 = 84 nM U1N C19 H21 F N2 O2 C[C@H](CCc....
33 1R9N - TYR PRO SER LYS PRO ASP ASN PRO GLY GLU n/a n/a
34 4A5S ic50 = 17 nM N7F C29 H27 N7 O c1ccc(cc1)....
35 4PNZ - 2VH C17 H19 F3 N4 O3 S CS(=O)(=O)....
36 2OLE ic50 = 70 nM KR2 C22 H24 F3 N3 O2 c1ccc(cc1)....
37 2OAG Ki = 3.4 nM DLI C21 H19 F3 N4 O2 S CS(=O)(=O)....
38 1RWQ ic50 = 0.0001 uM 5AP C19 H18 Cl2 N4 O2 COc1cc(cc(....
39 2QT9 ic50 = 0.0023 uM 524 C22 H31 F N6 O2 CN(C)C(=O)....
40 5T4F ic50 = 10 nM 75M C24 H24 N8 O CC#CCn1c2c....
41 3C43 ic50 = 0.019 uM 315 C20 H28 F2 N4 O4 S CS(=O)(=O)....
42 5T4B ic50 = 0.42 nM 75N C26 H27 N9 O CC#CCn1c2c....
43 5I7U ic50 = 1.7 nM 6AJ C21 H21 F N8 O2 CN1C(=O)CN....
44 3HAC ic50 = 0.0083 uM 361 C16 H13 F3 N4 c1cncc2c1n....
45 3EIO ic50 = 223 nM AJH C23 H24 F3 N3 O4 c1cc(ccc1C....
46 1N1M Ki = 2 uM A3M C9 H18 N2 O CC(C)[C@@H....
47 5ISM ic50 = 0.7 nM 6DG C19 H19 F2 N5 O c1cnc2c3c(....
48 2BGR Ki = 250 uM MET ASP PRO VAL ASP PRO ASN ILE GLU n/a n/a
70% Homology Family (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3SWW Ki = 4 nM KXB C18 H19 Cl2 N3 O2 Cc1c(c(c2c....
2 1X70 ic50 = 18 nM 715 C16 H15 F6 N5 O c1c(c(cc(c....
3 1WCY - ILE PRO ILE n/a n/a
4 3NOX Ki = 2.2 nM 6A5 C19 H19 Cl2 N5 O2 Cc1c(c(n2c....
5 2QOE ic50 = 25 nM 448 C17 H17 F6 N5 O C[C@@H]1c2....
6 3C45 ic50 = 0.00021 uM 317 C21 H25 Cl F N3 O3 S CS(=O)(=O)....
7 3F8S ic50 = 12.9 nM PF2 C17 H24 F2 N6 O c1cnc(nc1)....
8 2IIV ic50 = 6.6 nM 565 C16 H20 F3 N3 O2 C[C@@H]1C(....
9 3VJK ic50 = 0.37 nM M51 C22 H30 N6 O S Cc1cc(n(n1....
10 2HHA ic50 = 0.122 uM 3TP C17 H22 N4 O4 S C[C@H](c1n....
11 2P8S ic50 = 21 nM 417 C18 H19 F6 N5 c1c(c(cc(c....
12 3G0B ic50 = 0.007 uM T22 C18 H21 N5 O2 CN1C(=O)C=....
13 2FJP ic50 = 4.3 nM S14 C22 H25 F N6 O2 CN(C)C(=O)....
14 2OPH ic50 = 0.016 uM 277 C17 H30 F N3 O2 C[C@@H](C1....
15 3VJL ic50 = 5.6 nM W94 C23 H28 F3 N5 O S c1ccc(cc1)....
16 2QJR ic50 = 6.4 nM PZF C20 H18 F3 N5 O COc1ccc(cn....
17 3G0G ic50 = 0.005 uM RUM C17 H18 Br N5 O c1ccc(c(c1....
18 3CCB ic50 = 30 uM B2Y C13 H13 N c1ccc(cc1)....
19 3VJM ic50 = 0.37 nM W61 C22 H26 F3 N5 O S c1ccc2c(c1....
20 5T4E ic50 = 4376 nM 75L C27 H31 N9 O CC#CCn1c2c....
21 4N8E ic50 = 0.02 uM 2KV C18 H25 Cl N2 O c1cc(cc(c1....
22 3KWF ic50 = 6.8 nM B1Q C20 H28 F N3 O3 COc1cc2c(c....
23 4LKO Ki = 8.3 nM 1WH C18 H19 Cl2 N3 O2 Cc1c(c(c2c....
24 5KBY Ki = 61 nM 6RL C18 H20 F N5 O2 CN1C(=O)C=....
25 3G0D ic50 ~ 5 nM XIH C20 H23 N7 O2 CN1c2c(n(c....
26 2IIT ic50 = 2.6 nM 872 C17 H19 F6 N3 O2 c1c(c(cc(c....
27 3HAB ic50 = 0.0042 uM 677 C18 H16 F3 N3 O2 S CS(=O)(=O)....
28 4N8D ic50 = 11.9 uM 2KS C22 H27 N O c1ccc(cc1)....
29 3D4L ic50 = 32 nM 605 C21 H18 F2 N2 O c1cc(cc(c1....
30 4JH0 Ki = 0.94 nM 1MD C19 H20 Cl2 N4 O2 Cc1c(c(c2c....
31 2QTB ic50 = 4.8 nM 474 C22 H30 F2 N6 O2 CN(C)C(=O)....
32 2OGZ ic50 = 84 nM U1N C19 H21 F N2 O2 C[C@H](CCc....
33 1R9N - TYR PRO SER LYS PRO ASP ASN PRO GLY GLU n/a n/a
34 4A5S ic50 = 17 nM N7F C29 H27 N7 O c1ccc(cc1)....
35 4PNZ - 2VH C17 H19 F3 N4 O3 S CS(=O)(=O)....
36 2OLE ic50 = 70 nM KR2 C22 H24 F3 N3 O2 c1ccc(cc1)....
37 2OAG Ki = 3.4 nM DLI C21 H19 F3 N4 O2 S CS(=O)(=O)....
38 1RWQ ic50 = 0.0001 uM 5AP C19 H18 Cl2 N4 O2 COc1cc(cc(....
39 2QT9 ic50 = 0.0023 uM 524 C22 H31 F N6 O2 CN(C)C(=O)....
40 5T4F ic50 = 10 nM 75M C24 H24 N8 O CC#CCn1c2c....
41 3C43 ic50 = 0.019 uM 315 C20 H28 F2 N4 O4 S CS(=O)(=O)....
42 5T4B ic50 = 0.42 nM 75N C26 H27 N9 O CC#CCn1c2c....
43 5I7U ic50 = 1.7 nM 6AJ C21 H21 F N8 O2 CN1C(=O)CN....
44 3HAC ic50 = 0.0083 uM 361 C16 H13 F3 N4 c1cncc2c1n....
45 3EIO ic50 = 223 nM AJH C23 H24 F3 N3 O4 c1cc(ccc1C....
46 1N1M Ki = 2 uM A3M C9 H18 N2 O CC(C)[C@@H....
47 5ISM ic50 = 0.7 nM 6DG C19 H19 F2 N5 O c1cnc2c3c(....
48 2BGR Ki = 250 uM MET ASP PRO VAL ASP PRO ASN ILE GLU n/a n/a
49 2AJ8 Ki = 638 nM SC3 C18 H23 N6 O2 CN1c2c(n(c....
50 5LLS - 6Z8 C19 H23 Br N6 O2 CN1c2c(n(c....
51 2BUC ic50 = 23 nM 008 C20 H22 F N3 O2 c1ccc2c(c1....
50% Homology Family (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3SWW Ki = 4 nM KXB C18 H19 Cl2 N3 O2 Cc1c(c(c2c....
2 1X70 ic50 = 18 nM 715 C16 H15 F6 N5 O c1c(c(cc(c....
3 1WCY - ILE PRO ILE n/a n/a
4 3NOX Ki = 2.2 nM 6A5 C19 H19 Cl2 N5 O2 Cc1c(c(n2c....
5 2QOE ic50 = 25 nM 448 C17 H17 F6 N5 O C[C@@H]1c2....
6 3C45 ic50 = 0.00021 uM 317 C21 H25 Cl F N3 O3 S CS(=O)(=O)....
7 3F8S ic50 = 12.9 nM PF2 C17 H24 F2 N6 O c1cnc(nc1)....
8 2IIV ic50 = 6.6 nM 565 C16 H20 F3 N3 O2 C[C@@H]1C(....
9 3VJK ic50 = 0.37 nM M51 C22 H30 N6 O S Cc1cc(n(n1....
10 2HHA ic50 = 0.122 uM 3TP C17 H22 N4 O4 S C[C@H](c1n....
11 2P8S ic50 = 21 nM 417 C18 H19 F6 N5 c1c(c(cc(c....
12 3G0B ic50 = 0.007 uM T22 C18 H21 N5 O2 CN1C(=O)C=....
13 2FJP ic50 = 4.3 nM S14 C22 H25 F N6 O2 CN(C)C(=O)....
14 2OPH ic50 = 0.016 uM 277 C17 H30 F N3 O2 C[C@@H](C1....
15 3VJL ic50 = 5.6 nM W94 C23 H28 F3 N5 O S c1ccc(cc1)....
16 2QJR ic50 = 6.4 nM PZF C20 H18 F3 N5 O COc1ccc(cn....
17 3G0G ic50 = 0.005 uM RUM C17 H18 Br N5 O c1ccc(c(c1....
18 3CCB ic50 = 30 uM B2Y C13 H13 N c1ccc(cc1)....
19 3VJM ic50 = 0.37 nM W61 C22 H26 F3 N5 O S c1ccc2c(c1....
20 5T4E ic50 = 4376 nM 75L C27 H31 N9 O CC#CCn1c2c....
21 4N8E ic50 = 0.02 uM 2KV C18 H25 Cl N2 O c1cc(cc(c1....
22 3KWF ic50 = 6.8 nM B1Q C20 H28 F N3 O3 COc1cc2c(c....
23 4LKO Ki = 8.3 nM 1WH C18 H19 Cl2 N3 O2 Cc1c(c(c2c....
24 5KBY Ki = 61 nM 6RL C18 H20 F N5 O2 CN1C(=O)C=....
25 3G0D ic50 ~ 5 nM XIH C20 H23 N7 O2 CN1c2c(n(c....
26 2IIT ic50 = 2.6 nM 872 C17 H19 F6 N3 O2 c1c(c(cc(c....
27 3HAB ic50 = 0.0042 uM 677 C18 H16 F3 N3 O2 S CS(=O)(=O)....
28 4N8D ic50 = 11.9 uM 2KS C22 H27 N O c1ccc(cc1)....
29 3D4L ic50 = 32 nM 605 C21 H18 F2 N2 O c1cc(cc(c1....
30 4JH0 Ki = 0.94 nM 1MD C19 H20 Cl2 N4 O2 Cc1c(c(c2c....
31 2QTB ic50 = 4.8 nM 474 C22 H30 F2 N6 O2 CN(C)C(=O)....
32 2OGZ ic50 = 84 nM U1N C19 H21 F N2 O2 C[C@H](CCc....
33 1R9N - TYR PRO SER LYS PRO ASP ASN PRO GLY GLU n/a n/a
34 4A5S ic50 = 17 nM N7F C29 H27 N7 O c1ccc(cc1)....
35 4PNZ - 2VH C17 H19 F3 N4 O3 S CS(=O)(=O)....
36 2OLE ic50 = 70 nM KR2 C22 H24 F3 N3 O2 c1ccc(cc1)....
37 2OAG Ki = 3.4 nM DLI C21 H19 F3 N4 O2 S CS(=O)(=O)....
38 1RWQ ic50 = 0.0001 uM 5AP C19 H18 Cl2 N4 O2 COc1cc(cc(....
39 2QT9 ic50 = 0.0023 uM 524 C22 H31 F N6 O2 CN(C)C(=O)....
40 5T4F ic50 = 10 nM 75M C24 H24 N8 O CC#CCn1c2c....
41 3C43 ic50 = 0.019 uM 315 C20 H28 F2 N4 O4 S CS(=O)(=O)....
42 5T4B ic50 = 0.42 nM 75N C26 H27 N9 O CC#CCn1c2c....
43 5I7U ic50 = 1.7 nM 6AJ C21 H21 F N8 O2 CN1C(=O)CN....
44 3HAC ic50 = 0.0083 uM 361 C16 H13 F3 N4 c1cncc2c1n....
45 3EIO ic50 = 223 nM AJH C23 H24 F3 N3 O4 c1cc(ccc1C....
46 1N1M Ki = 2 uM A3M C9 H18 N2 O CC(C)[C@@H....
47 5ISM ic50 = 0.7 nM 6DG C19 H19 F2 N5 O c1cnc2c3c(....
48 2BGR Ki = 250 uM MET ASP PRO VAL ASP PRO ASN ILE GLU n/a n/a
49 2AJ8 Ki = 638 nM SC3 C18 H23 N6 O2 CN1c2c(n(c....
50 5LLS - 6Z8 C19 H23 Br N6 O2 CN1c2c(n(c....
51 2BUC ic50 = 23 nM 008 C20 H22 F N3 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3TP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3TP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RWQ; Ligand: 5AP; 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: 1rwq.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1RWQ; Ligand: 5AP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1rwq.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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