Receptor
PDB id Resolution Class Description Source Keywords
5R2D 0.92 Å EC: 3.4.23.22 PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLE FRAGMENT F2X-ENTRY H11, DMSO-FREE CRYPHONECTRIA PARASITICA HYDROLASE
Ref.: F2X-UNIVERSAL AND F2X-ENTRY: STRUCTURALLY DIVERSE C LIBRARIES FOR CRYSTALLOGRAPHIC FRAGMENT SCREENING. STRUCTURE V. 28 694 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
REG A:401;
A:402;
 Valid;
Valid;
 none;
none;
 submit data
212.289 C11 H20 N2 O2 C1CCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HCT 1.36 Å EC: 3.4.23.22 ENDOTHIAPEPSIN IN COMPLEX WITH BIACYLHYDRAZONE CRYPHONECTRIA PARASITICA HYDROLASE INHIBITION
Ref.: FRAGMENT LINKING AND OPTIMIZATION OF INHIBITORS OF ASPARTIC PROTEASE ENDOTHIAPEPSIN: FRAGMENT-BASED DR FACILITATED BY DYNAMIC COMBINATORIAL CHEMISTRY. ANGEW.CHEM.INT.ED.ENGL. V. 55 9422 2016
Members (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5RBV - RQD C10 H12 F N O2 COC(=O)[C@....
2 5RCG - REG C11 H20 N2 O2 C1CCC(C1)N....
3 5R1U - T9G C9 H13 N O CC[C@H](c1....
4 5RC3 - RAY C11 H14 F N O3 COCCOCC(=O....
5 5R21 - R9Y C11 H16 N2 CN1CCCc2c1....
6 5RCE - RE4 C11 H13 N5 Cc1cc(nc(n....
7 5RBS - R8V C9 H9 N O2 CN1[C@H](c....
8 5RBU - R97 C10 H10 N2 S Cc1csc(n1)....
9 5R2C - RE4 C11 H13 N5 Cc1cc(nc(n....
10 5R20 - R9V C14 H19 N O c1ccc(cc1)....
11 5RCC - RDV C12 H22 N2 O C1CCC(C1)C....
12 5RC4 - RB7 C11 H16 Br N O2 S Cc1cc(ccc1....
13 5R25 - RBJ C8 H11 N O CNCc1ccc(c....
14 5HCT Ki = 0.0254 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
15 5R1W - R8Y C10 H13 N O3 S CCN(CCC(=O....
16 5R23 - RAY C11 H14 F N O3 COCCOCC(=O....
17 5RC5 - RBG C10 H20 N2 O CC(C)(C)NC....
18 5RCB - RDM C12 H15 N O3 CC(=O)N[C@....
19 5RC6 - RBJ C8 H11 N O CNCc1ccc(c....
20 5RBQ - R8P C8 H9 N O3 C[C@@H](c1....
21 5R1V - R8S C5 H8 N4 O COc1ccnc(n....
22 5R1Z - R9M C6 H7 N O2 S c1csc(n1)C....
23 5R2B - RDY C12 H15 N O4 C[C@@H](C(....
24 5RC7 - AES C8 H10 F N O2 S c1cc(ccc1C....
25 5RBO - R8A C6 H8 N2 O c1cc(c(nc1....
26 5R26 - RCV C10 H13 N O3 COC(=O)COc....
27 5R1Y - R9J C11 H15 N O2 Cc1ccc(cc1....
28 5RBZ - R9S C9 H11 N O Cc1ccccc1C....
29 5R1X - RQD C10 H12 F N O2 COC(=O)[C@....
30 5RC8 - RCV C10 H13 N O3 COC(=O)COc....
31 5RC9 - RD4 C9 H12 N2 O [H]/N=C(c1....
32 5RBY - R9M C6 H7 N O2 S c1csc(n1)C....
33 5RCF - RE7 C13 H16 F N3 C[C@H](c1c....
34 5R24 - RB7 C11 H16 Br N O2 S Cc1cc(ccc1....
35 5R28 - RDJ C9 H15 N3 O2 S CCNC(=O)CS....
36 5RBT - RA7 C8 H12 N2 O2 S c1c(sc(n1)....
37 5RCD - RDY C12 H15 N O4 C[C@@H](C(....
38 5RBR - R8S C5 H8 N4 O COc1ccnc(n....
39 5R2D - REG C11 H20 N2 O2 C1CCC(C1)N....
40 5RC0 - R9V C14 H19 N O c1ccc(cc1)....
41 5R29 - RDM C12 H15 N O3 CC(=O)N[C@....
42 5R1T - R8A C6 H8 N2 O c1cc(c(nc1....
43 5R2A - RDV C12 H22 N2 O C1CCC(C1)C....
44 5R27 - RD4 C9 H12 N2 O [H]/N=C(c1....
45 5RBX - R9J C11 H15 N O2 Cc1ccc(cc1....
46 5RC1 - R9Y C11 H16 N2 CN1CCCc2c1....
47 5RCA - RDJ C9 H15 N3 O2 S CCNC(=O)CS....
48 5R22 - RA7 C8 H12 N2 O2 S c1c(sc(n1)....
49 5RC2 - R8Y C10 H13 N O3 S CCN(CCC(=O....
50 5RBW - R9G C12 H15 N O2 COc1cccc(c....
51 5RBP - SYG C9 H13 N O CC[C@@H](c....
70% Homology Family (141)
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 5OJE Ki = 6.1 uM VSK C22 H27 N3 O Cc1cc(c(c(....
18 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
19 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
20 5MB5 - 46P C8 H10 N4 S Cc1c(sc(n1....
21 5MB7 - 4AV C8 H9 Cl N2 O2 CNCc1cc(cc....
22 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
23 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
24 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
25 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
26 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
27 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
28 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
29 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
30 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
31 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
32 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
33 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
34 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
35 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
36 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
37 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
38 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
39 1OEW - SER THR n/a n/a
40 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
41 5MB3 - 5GL C13 H20 N2 O S CCCN1C2=C(....
42 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
43 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
44 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
45 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
46 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
47 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
48 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
49 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
50 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
51 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
52 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
53 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
54 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
55 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
56 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
57 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
58 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
59 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
60 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
61 5MB0 Kd = 1.4 mM F91 C14 H14 N2 O2 c1cc2c(cc1....
62 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
63 3URI - HIS PRO HIS LEU SER 13E ALA HIS n/a n/a
64 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
65 4Y48 - GLY PRO n/a n/a
66 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
67 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
68 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
69 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
70 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
71 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
72 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
73 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
74 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
75 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
76 5RBV - RQD C10 H12 F N O2 COC(=O)[C@....
77 5RCG - REG C11 H20 N2 O2 C1CCC(C1)N....
78 5R1U - T9G C9 H13 N O CC[C@H](c1....
79 5RC3 - RAY C11 H14 F N O3 COCCOCC(=O....
80 5R21 - R9Y C11 H16 N2 CN1CCCc2c1....
81 5RCE - RE4 C11 H13 N5 Cc1cc(nc(n....
82 5RBS - R8V C9 H9 N O2 CN1[C@H](c....
83 5RBU - R97 C10 H10 N2 S Cc1csc(n1)....
84 5R2C - RE4 C11 H13 N5 Cc1cc(nc(n....
85 5R20 - R9V C14 H19 N O c1ccc(cc1)....
86 5RCC - RDV C12 H22 N2 O C1CCC(C1)C....
87 5RC4 - RB7 C11 H16 Br N O2 S Cc1cc(ccc1....
88 5R25 - RBJ C8 H11 N O CNCc1ccc(c....
89 5HCT Ki = 0.0254 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
90 5R1W - R8Y C10 H13 N O3 S CCN(CCC(=O....
91 5R23 - RAY C11 H14 F N O3 COCCOCC(=O....
92 5RC5 - RBG C10 H20 N2 O CC(C)(C)NC....
93 5RCB - RDM C12 H15 N O3 CC(=O)N[C@....
94 5RC6 - RBJ C8 H11 N O CNCc1ccc(c....
95 5RBQ - R8P C8 H9 N O3 C[C@@H](c1....
96 5R1V - R8S C5 H8 N4 O COc1ccnc(n....
97 5R1Z - R9M C6 H7 N O2 S c1csc(n1)C....
98 5R2B - RDY C12 H15 N O4 C[C@@H](C(....
99 5RC7 - AES C8 H10 F N O2 S c1cc(ccc1C....
100 5RBO - R8A C6 H8 N2 O c1cc(c(nc1....
101 5R26 - RCV C10 H13 N O3 COC(=O)COc....
102 5R1Y - R9J C11 H15 N O2 Cc1ccc(cc1....
103 5RBZ - R9S C9 H11 N O Cc1ccccc1C....
104 5R1X - RQD C10 H12 F N O2 COC(=O)[C@....
105 5RC8 - RCV C10 H13 N O3 COC(=O)COc....
106 5RC9 - RD4 C9 H12 N2 O [H]/N=C(c1....
107 5RBY - R9M C6 H7 N O2 S c1csc(n1)C....
108 5RCF - RE7 C13 H16 F N3 C[C@H](c1c....
109 5R24 - RB7 C11 H16 Br N O2 S Cc1cc(ccc1....
110 5R28 - RDJ C9 H15 N3 O2 S CCNC(=O)CS....
111 5RBT - RA7 C8 H12 N2 O2 S c1c(sc(n1)....
112 5RCD - RDY C12 H15 N O4 C[C@@H](C(....
113 5RBR - R8S C5 H8 N4 O COc1ccnc(n....
114 5R2D - REG C11 H20 N2 O2 C1CCC(C1)N....
115 5RC0 - R9V C14 H19 N O c1ccc(cc1)....
116 5R29 - RDM C12 H15 N O3 CC(=O)N[C@....
117 5R1T - R8A C6 H8 N2 O c1cc(c(nc1....
118 5R2A - RDV C12 H22 N2 O C1CCC(C1)C....
119 5R27 - RD4 C9 H12 N2 O [H]/N=C(c1....
120 5RBX - R9J C11 H15 N O2 Cc1ccc(cc1....
121 5RC1 - R9Y C11 H16 N2 CN1CCCc2c1....
122 5RCA - RDJ C9 H15 N3 O2 S CCNC(=O)CS....
123 5R22 - RA7 C8 H12 N2 O2 S c1c(sc(n1)....
124 5RC2 - R8Y C10 H13 N O3 S CCN(CCC(=O....
125 5RBW - R9G C12 H15 N O2 COc1cccc(c....
126 5RBP - SYG C9 H13 N O CC[C@@H](c....
127 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
128 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
129 1APU Ki = 1.6 nM IVA VAL VAL 32L n/a n/a
130 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
131 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
132 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
133 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
134 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
135 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
136 1APT - IVA VAL VAL LTA n/a n/a
137 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
138 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
139 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
140 1IZE - IVA VAL VAL STA ALA STA n/a n/a
141 3EMY - IVA VAL VAL STA ALA STA n/a n/a
50% Homology Family (209)
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 5OJE Ki = 6.1 uM VSK C22 H27 N3 O Cc1cc(c(c(....
18 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
19 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
20 5MB5 - 46P C8 H10 N4 S Cc1c(sc(n1....
21 5MB7 - 4AV C8 H9 Cl N2 O2 CNCc1cc(cc....
22 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
23 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
24 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
25 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
26 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
27 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
28 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
29 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
30 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
31 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
32 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
33 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
34 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
35 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
36 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
37 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
38 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
39 1OEW - SER THR n/a n/a
40 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
41 5MB3 - 5GL C13 H20 N2 O S CCCN1C2=C(....
42 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
43 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
44 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
45 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
46 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
47 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
48 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
49 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
50 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
51 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
52 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
53 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
54 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
55 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
56 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
57 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
58 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
59 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
60 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
61 5MB0 Kd = 1.4 mM F91 C14 H14 N2 O2 c1cc2c(cc1....
62 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
63 3URI - HIS PRO HIS LEU SER 13E ALA HIS n/a n/a
64 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
65 4Y48 - GLY PRO n/a n/a
66 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
67 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
68 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
69 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
70 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
71 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
72 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
73 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
74 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
75 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
76 3OWN Ki = 34 nM 3OX C37 H48 N4 O7 S CC(C)CNC(=....
77 2G21 - L1B C19 H24 N5 O CCc1c(c(nc....
78 4RYC ic50 = 0.08 uM 3ZK C27 H39 N3 O6 S Cc1ccc(cc1....
79 3D91 Kd = 131 pM REM C33 H50 N4 O6 S CC(C)(C)S(....
80 1BIL ic50 = 0.5 nM 0IU C34 H53 N5 O5 S NULL
81 3KM4 ic50 = 1.3 nM 22X C28 H45 Cl N4 O3 CC(=O)NCCC....
82 2G24 - 7IG C19 H19 F2 N5 CCc1c(c(nc....
83 2IL2 Kd = 79 nM LIX C32 H38 N6 O5 S CCc1c(c(nc....
84 5SY3 ic50 = 43 uM 74Z C15 H15 N3 O S c1cc(oc1)C....
85 4Q1N ic50 = 0.2 nM 2Y9 C26 H42 N4 O4 CCOC[C@@H]....
86 2I4Q ic50 = 0.007 uM UA4 C25 H27 F2 N5 O3 CCc1c(c(nc....
87 2BKS ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
88 4S1G Ki = 0.6 nM 43T C24 H29 F N4 O2 C[C@@H](c1....
89 4XX3 Ki = 56 nM 70X C23 H28 N4 O2 [H]/N=C1/N....
90 2G1S - 4IG C24 H25 F2 N5 O3 CCc1c(c(nc....
91 2G20 - L1A C33 H50 N6 O7 S2 CC(C)C[C@@....
92 5SXN ic50 = 11 uM 74U C19 H15 N3 O c1ccc(cc1)....
93 3G70 ic50 = 0.4 nM A5T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
94 2G1Y - 5IG C20 H27 N5 O3 CCc1c(c(nc....
95 2G1R - 3IG C20 H26 N6 O3 CCc1c(c(nc....
96 4GJC ic50 = 0.09 uM 0MJ C27 H29 N3 O4 S Cc1ccc(cc1....
97 4GJ8 - 0LW C20 H23 N O S c1ccc2c(c1....
98 5SY2 ic50 = 11 uM 74V C18 H25 N5 O2 CCN([C@H]1....
99 5KOS ic50 = 1.5 nM 6VS C27 H46 N6 O4 CC(C)CN([C....
100 3G72 ic50 = 0.8 nM A6T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
101 3G6Z ic50 = 0.2 nM A7T C35 H39 Cl2 N3 O3 Cc1cccc(c1....
102 3GW5 ic50 = 0.47 nM 72X C28 H46 Cl N3 O3 CNC[C@H](C....
103 3SFC ic50 = 0.003 uM S53 C32 H29 F N4 O2 Cc1ccc(cc1....
104 2IKO Kd = 3571 nM 7IG C19 H19 F2 N5 CCc1c(c(nc....
105 3K1W - BFX C31 H31 Br Cl F N2 O2 c1ccc(c(c1....
106 4XX4 Ki = 44 nM 70Y C25 H30 N4 O2 [H]/N=C1/N....
107 2FS4 ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
108 2BKT ic50 = 23 nM RPF C31 H37 N3 O5 COc1ccccc1....
109 4GJ5 - 0LR C22 H23 N O c1ccc(cc1)....
110 2G22 - 6IG C27 H35 N5 O CCc1c(c(nc....
111 1RNE ic50 = 2 nM C60 C39 H63 N5 O6 S CCCCNC(=O)....
112 2G26 - 3LG C32 H35 N3 O7 COc1ccccc1....
113 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
114 5YIE Ki = 5.6 nM 8VF C39 H51 N5 O6 S CCN(CCN)c1....
115 5YID Ki = 4 nM K95 C37 H44 N4 O6 S2 CC1([C@H](....
116 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
117 5YIC Ki = 1.3 nM 8VO C37 H45 N5 O6 S2 CC1([C@H](....
118 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
119 1XDH - IVA VAL VAL STA ALA STA n/a n/a
120 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
121 5YIB Ki = 3.3 nM 8VC C40 H53 N5 O6 S Cc1cc(cc(c....
122 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
123 5YIA Ki = 3 nM 8V9 C37 H44 N4 O7 S2 CC1([C@H](....
124 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
125 5RBV - RQD C10 H12 F N O2 COC(=O)[C@....
126 5RCG - REG C11 H20 N2 O2 C1CCC(C1)N....
127 5R1U - T9G C9 H13 N O CC[C@H](c1....
128 5RC3 - RAY C11 H14 F N O3 COCCOCC(=O....
129 5R21 - R9Y C11 H16 N2 CN1CCCc2c1....
130 5RCE - RE4 C11 H13 N5 Cc1cc(nc(n....
131 5RBS - R8V C9 H9 N O2 CN1[C@H](c....
132 5RBU - R97 C10 H10 N2 S Cc1csc(n1)....
133 5R2C - RE4 C11 H13 N5 Cc1cc(nc(n....
134 5R20 - R9V C14 H19 N O c1ccc(cc1)....
135 5RCC - RDV C12 H22 N2 O C1CCC(C1)C....
136 5RC4 - RB7 C11 H16 Br N O2 S Cc1cc(ccc1....
137 5R25 - RBJ C8 H11 N O CNCc1ccc(c....
138 5HCT Ki = 0.0254 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
139 5R1W - R8Y C10 H13 N O3 S CCN(CCC(=O....
140 5R23 - RAY C11 H14 F N O3 COCCOCC(=O....
141 5RC5 - RBG C10 H20 N2 O CC(C)(C)NC....
142 5RCB - RDM C12 H15 N O3 CC(=O)N[C@....
143 5RC6 - RBJ C8 H11 N O CNCc1ccc(c....
144 5RBQ - R8P C8 H9 N O3 C[C@@H](c1....
145 5R1V - R8S C5 H8 N4 O COc1ccnc(n....
146 5R1Z - R9M C6 H7 N O2 S c1csc(n1)C....
147 5R2B - RDY C12 H15 N O4 C[C@@H](C(....
148 5RC7 - AES C8 H10 F N O2 S c1cc(ccc1C....
149 5RBO - R8A C6 H8 N2 O c1cc(c(nc1....
150 5R26 - RCV C10 H13 N O3 COC(=O)COc....
151 5R1Y - R9J C11 H15 N O2 Cc1ccc(cc1....
152 5RBZ - R9S C9 H11 N O Cc1ccccc1C....
153 5R1X - RQD C10 H12 F N O2 COC(=O)[C@....
154 5RC8 - RCV C10 H13 N O3 COC(=O)COc....
155 5RC9 - RD4 C9 H12 N2 O [H]/N=C(c1....
156 5RBY - R9M C6 H7 N O2 S c1csc(n1)C....
157 5RCF - RE7 C13 H16 F N3 C[C@H](c1c....
158 5R24 - RB7 C11 H16 Br N O2 S Cc1cc(ccc1....
159 5R28 - RDJ C9 H15 N3 O2 S CCNC(=O)CS....
160 5RBT - RA7 C8 H12 N2 O2 S c1c(sc(n1)....
161 5RCD - RDY C12 H15 N O4 C[C@@H](C(....
162 5RBR - R8S C5 H8 N4 O COc1ccnc(n....
163 5R2D - REG C11 H20 N2 O2 C1CCC(C1)N....
164 5RC0 - R9V C14 H19 N O c1ccc(cc1)....
165 5R29 - RDM C12 H15 N O3 CC(=O)N[C@....
166 5R1T - R8A C6 H8 N2 O c1cc(c(nc1....
167 5R2A - RDV C12 H22 N2 O C1CCC(C1)C....
168 5R27 - RD4 C9 H12 N2 O [H]/N=C(c1....
169 5RBX - R9J C11 H15 N O2 Cc1ccc(cc1....
170 5RC1 - R9Y C11 H16 N2 CN1CCCc2c1....
171 5RCA - RDJ C9 H15 N3 O2 S CCNC(=O)CS....
172 5R22 - RA7 C8 H12 N2 O2 S c1c(sc(n1)....
173 5RC2 - R8Y C10 H13 N O3 S CCN(CCC(=O....
174 5RBW - R9G C12 H15 N O2 COc1cccc(c....
175 5RBP - SYG C9 H13 N O CC[C@@H](c....
176 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
177 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
178 1APU Ki = 1.6 nM IVA VAL VAL 32L n/a n/a
179 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
180 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
181 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
182 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
183 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
184 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
185 1APT - IVA VAL VAL LTA n/a n/a
186 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
187 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
188 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
189 1SMR - PIV HIS PRO PHE HIS LPL TYR TYR SER n/a n/a
190 1QRP - HH0 C36 H60 N5 O10 P C[C@@H](C(....
191 1PSO - IVA VAL VAL STA ALA STA n/a n/a
192 2QZX ic50 = 6 nM IVA VAL VAL STA ALA STA n/a n/a
193 2JXR Ki = 90 nM 2Z3 C32 H49 F2 N5 O7 NULL
194 1FQ5 Ki = 4 nM 0GM C51 H61 N5 O6 CC(C)C[C@H....
195 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
196 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
197 1IZE - IVA VAL VAL STA ALA STA n/a n/a
198 1WKR - IVA VAL VAL STA ALA STA n/a n/a
199 5N7Q - IVA VAL VAL STA ALA STA n/a n/a
200 5N70 Kd ~ 3 nM ALA PHE ARG ILE PRO LEU THR ARG n/a n/a
201 3EMY - IVA VAL VAL STA ALA STA n/a n/a
202 2H6T Ki = 60 nM IVA VAL VAL STA ALA STA n/a n/a
203 3FV3 Ki = 0.3 nM IVA VAL VAL STA ALA STA n/a n/a
204 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
205 3APR - DHI PRO PHE HIS PUK VAL TYR n/a n/a
206 6APR Ki < 17 nM IVA VAL VAL STA ALA STA n/a n/a
207 5APR Ki < 17 nM HIS PRO PHE CYS STA LEU PHE DHL n/a n/a
208 4APR Ki = 200 nM IVA HIS PRO PHE HIS STA LEU PHE n/a n/a
209 1CZI - PRO PHI SMC NOR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: REG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TBJ 1 1
2 REG 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: REG; Similar ligands found: 146
No: Ligand Similarity coefficient
1 BSU 0.9356
2 D26 0.9332
3 Q86 0.9292
4 1PB 0.9290
5 BZM 0.9261
6 S45 0.9245
7 JF5 0.9211
8 S0B 0.9210
9 N9M 0.9169
10 HRG 0.9167
11 MKN 0.9167
12 CT0 0.9159
13 D25 0.9146
14 L02 0.9139
15 JON 0.9110
16 4VC 0.9074
17 HPX 0.9070
18 HL6 0.9056
19 9JH 0.9043
20 G8V 0.9038
21 MGB 0.9021
22 PZX 0.9018
23 IPJ 0.9013
24 9VQ 0.9000
25 OX3 0.9000
26 PB2 0.8999
27 JP5 0.8996
28 D53 0.8991
29 5TO 0.8981
30 NK5 0.8974
31 KPV 0.8969
32 KAP 0.8969
33 0QA 0.8966
34 246 0.8962
35 SZA 0.8956
36 SJR 0.8955
37 JP8 0.8939
38 TEF 0.8937
39 6FG 0.8927
40 K0G 0.8916
41 GGG 0.8910
42 39R 0.8906
43 Y27 0.8903
44 HPK 0.8901
45 GJG 0.8897
46 8CV 0.8896
47 ALY 0.8892
48 9OD 0.8889
49 4AU 0.8885
50 RF2 0.8884
51 1Q2 0.8882
52 4AF 0.8881
53 7KE 0.8878
54 3VR 0.8874
55 6C8 0.8873
56 GHQ 0.8872
57 6C5 0.8867
58 6C4 0.8851
59 RDY 0.8850
60 4Z0 0.8845
61 90G 0.8840
62 RDV 0.8838
63 HDI 0.8836
64 3CX 0.8835
65 6FR 0.8833
66 BP5 0.8832
67 9F5 0.8823
68 A9B 0.8817
69 M5A 0.8815
70 TFQ 0.8815
71 5TT 0.8814
72 LPA 0.8814
73 NC4 0.8809
74 SYD 0.8793
75 FZ3 0.8792
76 G6Q 0.8790
77 F6R 0.8789
78 BFL 0.8783
79 HPZ 0.8767
80 49Z 0.8757
81 S6P 0.8756
82 CIU 0.8754
83 M28 0.8753
84 2OX 0.8753
85 S0A 0.8751
86 3S9 0.8748
87 NY4 0.8748
88 JW2 0.8746
89 E8U 0.8744
90 4ZW 0.8742
91 IJ6 0.8740
92 TPM 0.8731
93 D1G 0.8731
94 8V8 0.8730
95 3KJ 0.8730
96 8CC 0.8727
97 BSA 0.8726
98 27K 0.8725
99 M4N 0.8717
100 AD6 0.8717
101 M25 0.8715
102 ZE7 0.8714
103 HHB 0.8706
104 PTR 0.8697
105 R7T 0.8694
106 20P 0.8689
107 LC1 0.8686
108 W1G 0.8684
109 FLP 0.8673
110 SZ7 0.8672
111 OJD 0.8669
112 LVP 0.8668
113 PA5 0.8662
114 S8P 0.8661
115 DHJ 0.8661
116 2M7 0.8658
117 A6W 0.8656
118 DKA 0.8655
119 U55 0.8654
120 83D 0.8651
121 J1K 0.8644
122 S0J 0.8642
123 0V8 0.8642
124 P93 0.8638
125 PML 0.8636
126 RYY 0.8632
127 0MB 0.8623
128 IJ1 0.8616
129 R10 0.8607
130 FTK 0.8606
131 C0V 0.8591
132 68B 0.8589
133 JW8 0.8589
134 20N 0.8588
135 JKK 0.8585
136 1EB 0.8585
137 EYJ 0.8580
138 DNN 0.8572
139 0XR 0.8569
140 6C9 0.8568
141 FHV 0.8557
142 9C2 0.8549
143 KNA 0.8548
144 XVR 0.8547
145 DA2 0.8533
146 N8C 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HCT; Ligand: 61P; 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: 5hct.bio1) has 80 residues
No: Leader PDB Ligand Sequence Similarity
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