Receptor
PDB id Resolution Class Description Source Keywords
1ER8 2 Å EC: 3.4.23.22 THE ACTIVE SITE OF ASPARTIC PROTEINASES CRYPHONECTRIA PARASITICA HYDROLASE ACID PROTEINASE
Ref.: THE ACTIVE SITE OF ASPARTIC PROTEINASES FEBS LETT. V. 174 96 1984
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DHI PRO PHE HIS LEU LEU VAL TYR I:1;
Valid;
none;
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1010.23 n/a O=C([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ER2 2 Å EC: 3.4.23.22 THE ACTIVE SITE OF ASPARTIC PROTEINASES CRYPHONECTRIA PARASITICA ACID PROTEINASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THE ACTIVE SITE OF ASPARTIC PROTEINASES FEBS LETT. V. 174 96 1984
Members (70)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1E81 - M91 C34 H49 N5 O6 S CSC[C@@H](....
2 4ZEA - IMI C10 H17 N3 O2 S C1[C@H]2[C....
3 3ER3 Ki = 81 nM 0EL C51 H78 N8 O9 NULL
4 4Y4D - CFF C8 H10 N4 O2 Cn1cnc2c1C....
5 5LWT - 7B3 C10 H13 N3 O Cc1c2cnnc(....
6 1EPM - THR PHE GLN ALA PSA LEU ARG GLU n/a n/a
7 1EED Ki = 16.2 uM 0EO C34 H55 N3 O8 CC(C)C[C@@....
8 3PMY - 41L C15 H13 N3 O c1ccc(cc1)....
9 1OEX - BOC HIS PRO PHE ALA LOV ILE HIS n/a n/a
10 4ER4 Ki = 160 nM PRO HIS PRO PHE HIS LAV ILE HIS LYS n/a n/a
11 4LBT Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
12 3PWW - ROC C38 H50 N6 O5 CC(C)(C)NC....
13 4Y38 Kd = 4 mM 0A9 C10 H13 N O2 COC(=O)[C@....
14 2JJJ - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
15 1GVV - 0GM C51 H61 N5 O6 CC(C)C[C@H....
16 3PMU - F7L C14 H20 F N O2 c1ccc(c(c1....
17 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
18 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
19 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
20 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
21 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
22 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
23 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
24 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
25 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
26 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
27 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
28 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
29 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
30 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
31 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
32 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
33 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
34 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
35 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
36 1OEW - SER THR n/a n/a
37 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
38 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
39 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
40 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
41 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
42 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
43 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
44 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
45 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
46 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
47 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
48 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
49 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
50 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
51 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
52 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
53 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
54 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
55 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
56 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
57 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
58 3URI - PRO HIS LEU SER PHE MET ALA HIS n/a n/a
59 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
60 4Y48 - GLY PRO n/a n/a
61 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
62 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
63 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
64 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
65 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
66 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
67 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
68 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
69 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
70 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
70% Homology Family (86)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1E81 - M91 C34 H49 N5 O6 S CSC[C@@H](....
2 4ZEA - IMI C10 H17 N3 O2 S C1[C@H]2[C....
3 3ER3 Ki = 81 nM 0EL C51 H78 N8 O9 NULL
4 4Y4D - CFF C8 H10 N4 O2 Cn1cnc2c1C....
5 5LWT - 7B3 C10 H13 N3 O Cc1c2cnnc(....
6 1EPM - THR PHE GLN ALA PSA LEU ARG GLU n/a n/a
7 1EED Ki = 16.2 uM 0EO C34 H55 N3 O8 CC(C)C[C@@....
8 3PMY - 41L C15 H13 N3 O c1ccc(cc1)....
9 1OEX - BOC HIS PRO PHE ALA LOV ILE HIS n/a n/a
10 4ER4 Ki = 160 nM PRO HIS PRO PHE HIS LAV ILE HIS LYS n/a n/a
11 4LBT Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
12 3PWW - ROC C38 H50 N6 O5 CC(C)(C)NC....
13 4Y38 Kd = 4 mM 0A9 C10 H13 N O2 COC(=O)[C@....
14 2JJJ - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
15 1GVV - 0GM C51 H61 N5 O6 CC(C)C[C@H....
16 3PMU - F7L C14 H20 F N O2 c1ccc(c(c1....
17 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
18 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
19 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
20 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
21 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
22 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
23 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
24 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
25 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
26 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
27 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
28 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
29 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
30 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
31 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
32 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
33 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
34 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
35 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
36 1OEW - SER THR n/a n/a
37 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
38 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
39 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
40 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
41 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
42 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
43 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
44 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
45 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
46 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
47 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
48 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
49 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
50 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
51 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
52 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
53 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
54 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
55 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
56 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
57 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
58 3URI - PRO HIS LEU SER PHE MET ALA HIS n/a n/a
59 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
60 4Y48 - GLY PRO n/a n/a
61 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
62 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
63 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
64 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
65 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
66 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
67 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
68 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
69 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
70 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
71 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
72 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
73 1APU Ki = 1.6 nM IVA VAL VAL STA EHN n/a n/a
74 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
75 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
76 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
77 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
78 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
79 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
80 1APT - IVA VAL VAL LTA n/a n/a
81 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
82 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
83 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
84 1IZE - IVA VAL VAL STA ALA STA n/a n/a
85 3EMY - IVA VAL VAL STA ALA STA n/a n/a
86 5HCT ic50 = 0.054 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
50% Homology Family (144)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1E81 - M91 C34 H49 N5 O6 S CSC[C@@H](....
2 4ZEA - IMI C10 H17 N3 O2 S C1[C@H]2[C....
3 3ER3 Ki = 81 nM 0EL C51 H78 N8 O9 NULL
4 4Y4D - CFF C8 H10 N4 O2 Cn1cnc2c1C....
5 5LWT - 7B3 C10 H13 N3 O Cc1c2cnnc(....
6 1EPM - THR PHE GLN ALA PSA LEU ARG GLU n/a n/a
7 1EED Ki = 16.2 uM 0EO C34 H55 N3 O8 CC(C)C[C@@....
8 3PMY - 41L C15 H13 N3 O c1ccc(cc1)....
9 1OEX - BOC HIS PRO PHE ALA LOV ILE HIS n/a n/a
10 4ER4 Ki = 160 nM PRO HIS PRO PHE HIS LAV ILE HIS LYS n/a n/a
11 4LBT Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
12 3PWW - ROC C38 H50 N6 O5 CC(C)(C)NC....
13 4Y38 Kd = 4 mM 0A9 C10 H13 N O2 COC(=O)[C@....
14 2JJJ - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
15 1GVV - 0GM C51 H61 N5 O6 CC(C)C[C@H....
16 3PMU - F7L C14 H20 F N O2 c1ccc(c(c1....
17 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
18 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
19 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
20 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
21 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
22 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
23 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
24 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
25 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
26 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
27 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
28 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
29 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
30 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
31 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
32 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
33 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
34 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
35 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
36 1OEW - SER THR n/a n/a
37 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
38 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
39 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
40 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
41 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
42 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
43 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
44 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
45 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
46 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
47 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
48 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
49 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
50 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
51 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
52 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
53 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
54 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
55 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
56 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
57 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
58 3URI - PRO HIS LEU SER PHE MET ALA HIS n/a n/a
59 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
60 4Y48 - GLY PRO n/a n/a
61 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
62 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
63 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
64 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
65 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
66 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
67 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
68 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
69 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
70 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
71 3OWN Ki = 34 nM 3OX C37 H48 N4 O7 S CC(C)CNC(=....
72 2G21 - L1B C19 H24 N5 O CCc1c(c(nc....
73 4RYC ic50 = 0.08 uM 3ZK C27 H39 N3 O6 S Cc1ccc(cc1....
74 3D91 Kd = 131 pM REM C33 H50 N4 O6 S CC(C)(C)S(....
75 1BIL ic50 = 0.5 nM 0IU C34 H53 N5 O5 S NULL
76 3KM4 ic50 = 1.3 nM 22X C28 H45 Cl N4 O3 CC(=O)NCCC....
77 2G24 - 7IG C19 H19 F2 N5 CCc1c(c(nc....
78 2IL2 Kd = 79 nM LIX C32 H38 N6 O5 S CCc1c(c(nc....
79 5SY3 ic50 = 43 uM 74Z C15 H15 N3 O S c1cc(oc1)C....
80 4Q1N ic50 = 0.2 nM 2Y9 C26 H42 N4 O4 CCOC[C@@H]....
81 2I4Q ic50 = 0.007 uM UA4 C25 H27 F2 N5 O3 CCc1c(c(nc....
82 2BKS ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
83 4S1G Ki = 0.6 nM 43T C24 H29 F N4 O2 C[C@@H](c1....
84 4XX3 Ki = 56 nM 70X C23 H28 N4 O2 [H]/N=C1/N....
85 2G1S - 4IG C24 H25 F2 N5 O3 CCc1c(c(nc....
86 2G20 - L1A C33 H50 N6 O7 S2 CC(C)C[C@@....
87 5SXN ic50 = 11 uM 74U C19 H15 N3 O c1ccc(cc1)....
88 3G70 ic50 = 0.29 nM A5T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
89 2G1Y - 5IG C20 H27 N5 O3 CCc1c(c(nc....
90 2G1R - 3IG C20 H26 N6 O3 CCc1c(c(nc....
91 4GJC ic50 = 0.09 uM 0MJ C27 H29 N3 O4 S Cc1ccc(cc1....
92 5SY2 ic50 = 11 uM 74V C18 H25 N5 O2 CCN([C@H]1....
93 5KOS ic50 = 0.79 nM 6VS C27 H46 N6 O4 CC(C)CN([C....
94 3G72 ic50 = 0.29 nM A6T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
95 3G6Z ic50 = 0.2 nM A7T C35 H39 Cl2 N3 O3 Cc1cccc(c1....
96 3GW5 ic50 = 0.47 nM 72X C28 H46 Cl N3 O3 CNC[C@H](C....
97 3SFC ic50 = 0.003 uM S53 C32 H29 F N4 O2 Cc1ccc(cc1....
98 2IKO Kd = 3571 nM 7IG C19 H19 F2 N5 CCc1c(c(nc....
99 3K1W - BFX C31 H31 Br Cl F N2 O2 c1ccc(c(c1....
100 4XX4 Ki = 44 nM 70Y C25 H30 N4 O2 [H]/N=C1/N....
101 2FS4 ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
102 2BKT ic50 = 23 nM RPF C31 H37 N3 O5 COc1ccccc1....
103 4GJ5 - 0LR C22 H23 N O c1ccc(cc1)....
104 2G22 - 6IG C27 H35 N5 O CCc1c(c(nc....
105 1RNE ic50 = 2 nM C60 C39 H63 N5 O6 S CCCCNC(=O)....
106 2G26 - 3LG C32 H35 N3 O7 COc1ccccc1....
107 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
108 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
109 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
110 1XDH - IVA VAL VAL STA ALA STA n/a n/a
111 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
112 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
113 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
114 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
115 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
116 1APU Ki = 1.6 nM IVA VAL VAL STA EHN n/a n/a
117 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
118 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
119 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
120 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
121 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
122 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
123 1APT - IVA VAL VAL LTA n/a n/a
124 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
125 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
126 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
127 1SMR - PIV HIS PRO PHE HIS LPL TYR TYR SER n/a n/a
128 1QRP - HH0 C36 H60 N5 O10 P C[C@@H](C(....
129 1PSO - IVA VAL VAL STA ALA STA n/a n/a
130 2JXR Ki = 90 nM 2Z3 C32 H49 F2 N5 O7 NULL
131 1FQ5 Ki = 4 nM 0GM C51 H61 N5 O6 CC(C)C[C@H....
132 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
133 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
134 2BJU ic50 = 34 nM IH4 C37 H44 N4 O3 CCCCCc1ccc....
135 1IZE - IVA VAL VAL STA ALA STA n/a n/a
136 1WKR - IVA VAL VAL STA ALA STA n/a n/a
137 3EMY - IVA VAL VAL STA ALA STA n/a n/a
138 5HCT ic50 = 0.054 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
139 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
140 3APR - DHI PRO PHE HIS PUK VAL TYR n/a n/a
141 6APR Ki < 17 nM IVA VAL VAL STA ALA STA n/a n/a
142 5APR Ki < 17 nM HIS PRO PHE CYS STA LEU PHE DHL n/a n/a
143 4APR Ki = 200 nM IVA HIS PRO PHE HIS STA LEU PHE n/a n/a
144 1CZI - PRO PHI SMC NOR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DHI PRO PHE HIS LEU LEU VAL TYR; Similar ligands found: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 DHI PRO PHE HIS LEU LEU VAL TYR 1 1
2 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.639241 0.911765
3 ASP ARG VAL TYR ILE HIS PRO PHE 0.575581 0.861111
4 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.547619 0.938462
5 TYR TYR SER ILE ILE PRO HIS SER ILE 0.524691 0.884058
6 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.524691 0.884058
7 VAL TYR ILE HIS PRO PHE 0.521472 0.968254
8 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.494253 0.953125
9 HIS SER ILE THR TYR LEU LEU PRO VAL 0.494186 0.884058
10 TYR TYR SER ILE ALA PRO HIS SER ILE 0.494048 0.857143
11 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.493827 0.828125
12 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.49162 0.884058
13 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.491018 0.90625
14 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.491018 0.90625
15 TYR PRO PHE PHE NH2 0.489362 0.854839
16 LEU PHE GLY TYR PRO VAL TYR VAL 0.484663 0.90625
17 SER LEU PHE HIS 22G THR PRO 0.482955 0.911765
18 BOC HIS PRO PHE HIS LOV ILE HIS 0.480447 0.842857
19 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.478723 0.833333
20 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.478261 0.805556
21 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.476744 0.892308
22 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.473684 0.880597
23 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.472727 0.893939
24 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.471591 0.882353
25 PHE SER HIS PRO GLN ASN THR 0.46988 0.8
26 ARG LEU TYR HIS SEP LEU PRO ALA 0.468927 0.759494
27 BOC HIS PRO PHE HIS STA LEU PHE 0.468208 0.830986
28 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.467456 0.65
29 LEU PRO PHE GLU LYS SER THR VAL MET 0.465517 0.739726
30 ARG TYR PRO LEU THR PHE GLY TRP 0.465241 0.824324
31 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.464706 0.90625
32 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.463277 0.783784
33 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.462857 0.857143
34 GLU ALA ASP PRO THR GLY HIS SER TYR 0.461111 0.855072
35 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.45977 0.878788
36 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.459016 0.785714
37 LEU PRO PHE GLU ARG ALA THR VAL MET 0.458564 0.714286
38 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.458101 0.852941
39 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.454023 0.833333
40 ACE PHE HIS PRO ALA NH2 0.453333 0.84127
41 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.451977 0.763889
42 TYR PRO TYR 0.451852 0.854839
43 LYS PRO HIS SER ASP 0.451613 0.753623
44 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.450867 0.75
45 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.449495 0.802632
46 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.448864 0.907692
47 MET TYR TRP TYR PRO TYR 0.448485 0.865672
48 HIS SER LEU PHE HIS PUK THR PRO 0.447514 0.882353
49 ALA ARG SER HIS SEP TYR PRO ALA 0.444444 0.725
50 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.443787 0.773333
51 LYS PRO PHE PTR VAL ASN VAL NH2 0.44186 0.77027
52 BOC HIS PRO PHE ALA LOV ILE HIS 0.44086 0.842857
53 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.440678 0.846154
54 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.43956 0.782051
55 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.438202 0.861538
56 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.4375 0.84507
57 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.435754 0.830986
58 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.435583 0.811594
59 VAL TYR PRO IAS HIS ALA 0.434524 0.921875
60 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.433526 0.823529
61 ARG PHE PRO LEU THR PHE GLY TRP 0.433155 0.797297
62 VAL PRO LEU ARG PRO MET THR TYR 0.431818 0.753247
63 PHE PRO THR LYS ASP VAL ALA LEU 0.429412 0.80597
64 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.427778 0.861538
65 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.427778 0.701299
66 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.426396 0.776316
67 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.426316 0.774648
68 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.425676 0.753846
69 TRP ASP ILE PRO PHE 0.425676 0.753846
70 VAL VAL SER HIS PHE ASN ASP 0.424051 0.657143
71 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.423469 0.8
72 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.42246 0.859375
73 ASN ASP TRP LEU LEU PRO SER TYR 0.420765 0.859155
74 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.420455 0.869565
75 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.420213 0.785714
76 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.420213 0.910448
77 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.41989 0.780822
78 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.418719 0.789474
79 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.417989 0.753247
80 LEU PRO PHE ASP ARG THR THR ILE MET 0.415301 0.696203
81 SER ARG ASP HIS SER ARG THR PRO MET 0.415301 0.708861
82 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.415094 0.828125
83 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.412791 0.771429
84 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.412791 0.876923
85 LEU PRO PHE GLU ARG ALA THR ILE MET 0.412698 0.705128
86 ILE THR ASP GLN VAL PRO PHE SER VAL 0.412429 0.746479
87 LEU SER SER PRO VAL THR LYS SER PHE 0.411765 0.794118
88 LEU PRO PHE ASP LYS THR THR ILE MET 0.411111 0.75
89 LEU PRO PHE ASP LYS SER THR ILE MET 0.410811 0.72973
90 SER HIS PHE ASN GLU TYR GLU 0.410714 0.7
91 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.410526 0.810811
92 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.410112 0.785714
93 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.409326 0.786667
94 TYR HIS SEP VAL VAL ARG TYR ALA 0.409091 0.670886
95 VAL MET ALA PRO ARG THR LEU PHE LEU 0.40884 0.714286
96 MET HIS PRO ALA GLN THR SER GLN TRP 0.408377 0.773333
97 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.407821 0.788732
98 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.407407 0.679012
99 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.407407 0.842857
100 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.40678 0.72
101 TYR PRO LYS ARG ILE ALA 0.405882 0.814286
102 ALA PRO ALA TRP LEU PHE GLU ALA 0.405556 0.861538
103 GLY SER ASP PRO PHE LYS 0.405063 0.710145
104 PRO HIS LEU SER PHE MET ALA HIS 0.404494 0.732394
105 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.404494 0.850746
106 SER HIS SEP SER PRO ALA SER LEU GLN 0.404372 0.714286
107 TRP GLU TYR ILE PRO ASN VAL 0.404372 0.897059
108 ACE PHE HIS THR ABA NH2 0.402685 0.656716
109 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.402299 0.802817
110 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.402174 0.893939
111 THR PRO TYR ASP ILE ASN GLN MET LEU 0.402174 0.780822
112 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.402062 0.850746
113 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.401408 0.761905
114 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.401163 0.787879
115 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.401099 0.838235
116 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.40107 0.8
117 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.4 0.773333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ER2; Ligand: IVA VAL VAL STA ALA STA; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 4er2.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KK4 44E 0.04313 0.41209 None
2 3WXL ADP 0.04037 0.4115 2.12121
3 4HY1 19X 0.03059 0.40725 2.12121
4 4GKY MAN 0.03516 0.40503 2.29885
5 4B1Y LAB 0.04681 0.40455 2.72727
6 4D4U FUC GAL NAG 0.04719 0.40436 2.72727
7 5TVF PUT 0.03809 0.40037 2.80702
8 5CXX FER 0.02289 0.41371 2.90909
9 3SM2 478 0.0003129 0.43037 3.0303
10 5JU6 BGC 0.04814 0.40389 3.0303
11 5N53 8NB 0.01978 0.43093 3.07692
12 1R4W GSH 0.02101 0.41561 3.09735
13 4MPO AMP 0.01962 0.42698 3.26797
14 1ITU CIL 0.02909 0.41571 3.33333
15 2Q4X HMH 0.04502 0.41075 3.61991
16 2DW7 SRT 0.04878 0.40008 3.63636
17 2WDA L42 0.04662 0.41155 3.93939
18 2X05 X05 0.04216 0.40008 3.93939
19 2HZQ STR 0.03042 0.42077 4.02299
20 1SIV PSI 0.0004171 0.43931 5.05051
21 4D1J DGJ 0.02626 0.42163 5.15152
22 4AKB GAL 0.01494 0.41117 5.26316
23 4Y3O OGA 0.02912 0.4193 5.45455
24 4CCN OGA 0.03273 0.4161 5.45455
25 4CCK OGA 0.04401 0.40973 5.45455
26 4GLW NMN 0.04385 0.41797 5.57377
27 4Z28 BTN 0.03143 0.41016 5.97015
28 1VBO MAN MAN MAN 0.04935 0.40724 6.04027
29 4AMW 5DI 0.03699 0.4156 6.06061
30 4M8X KGQ 0.001034 0.41219 6.06061
31 3GGU 017 0.000198 0.40483 6.06061
32 3FSM 2NC 0.00009831 0.45673 6.40394
33 5UXF 2BA 0.02763 0.40296 6.43275
34 4H6B 10Y 0.04835 0.40029 6.66667
35 1FMB HYB 0.00005147 0.54786 6.73077
36 3K56 IS3 0.03615 0.40028 6.76692
37 3WSJ MK1 0.00005632 0.47555 6.89655
38 4TR1 GSH 0.03134 0.42095 8.69565
39 1BAI 0Q4 0.00004069 0.49218 8.87097
40 3NWQ 2NC 0.00004996 0.42738 9.09091
41 4Q5M ROC 0.00006241 0.47384 9.85222
42 3KA2 2NC 0.0004544 0.43298 9.85222
43 4L1A AB1 0.00006453 0.51964 10.101
44 3S43 478 0.0001063 0.47181 10.101
45 4YHQ G10 0.00008275 0.4626 10.101
46 3MWS 017 0.0001865 0.45562 10.101
47 4NPT 017 0.004335 0.45498 10.101
48 4NJS G08 0.0003452 0.44537 10.101
49 2P3B 3TL 0.0001431 0.44227 10.101
50 2P3C 3TL 0.0001726 0.43942 10.101
51 2FXD DR7 0.0001135 0.41528 10.101
52 5T2Z 017 0.0001599 0.41133 10.101
53 2O4N TPV 0.00007707 0.41063 10.101
54 4LO2 GAL BGC 0.04178 0.40842 10.8844
55 6FIV 3TL 0.0003064 0.50314 12.3894
56 5AIG VPR 0.04334 0.4028 12.8
57 3EW2 BTN 0.02535 0.41506 14.8148
58 1IDA 0PO 0.0001474 0.43077 15.1515
59 3T3C 017 0.0001157 0.47392 17.1717
60 1M26 GAL A2G 0.032 0.40624 17.2932
61 4ZL4 4PK 0.000000000569 0.55716 19.0909
62 3ZKN WZV 0.000004146 0.62902 33.0303
63 3ZKI WZV 0.00001274 0.55842 33.0303
64 3ZLQ 6T9 0.00003358 0.52745 33.0303
65 2QZX IVA VAL VAL STA ALA STA 0.0000000002547 0.74214 41.5152
66 1J71 THR ILE THR SER 0.00000001374 0.7732 42.4242
67 4GID 0GH 0.00000009031 0.60475 43.0303
68 1LYB IVA VAL VAL STA ALA STA 0.0000000003312 0.69695 43.1535
69 3O9L LPN 0.0005645 0.42019 43.9759
70 3FV3 IVA VAL VAL STA ALA STA 0.00000000000999 0.61538 46.6667
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