Receptor
PDB id Resolution Class Description Source Keywords
5R2C 1.18 Å EC: 3.4.23.22 PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLE FRAGMENT F2X-ENTRY H05, 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
RE4 A:403;
A:404;
A:402;
A:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
215.254 C11 H13 N5 Cc1cc...
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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: RE4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 RE4 1 1
2 11X 0.413793 0.676471
Similar Ligands (3D)
Ligand no: 1; Ligand: RE4; Similar ligands found: 331
No: Ligand Similarity coefficient
1 V15 0.9967
2 AX5 0.9677
3 IEE 0.9639
4 HHV 0.9555
5 STL 0.9553
6 12R 0.9537
7 EMU 0.9513
8 0OP 0.9496
9 RE2 0.9479
10 A4V 0.9450
11 AX4 0.9441
12 H35 0.9424
13 GNW 0.9410
14 MUK 0.9406
15 BC3 0.9401
16 BVB 0.9388
17 LJ2 0.9360
18 8KW 0.9351
19 LJ1 0.9344
20 YIH 0.9319
21 848 0.9315
22 FY8 0.9311
23 AOY 0.9293
24 BZQ 0.9289
25 UAY 0.9286
26 TPM 0.9268
27 SCE 0.9247
28 S7D 0.9247
29 AEY 0.9240
30 7PJ 0.9224
31 2J5 0.9218
32 D4G 0.9213
33 3IP 0.9206
34 833 0.9196
35 A51 0.9175
36 WCU 0.9174
37 P4T 0.9173
38 DE7 0.9164
39 KUP 0.9159
40 OJD 0.9159
41 B5A 0.9153
42 6HO 0.9147
43 H4B 0.9142
44 B2K 0.9139
45 0OM 0.9139
46 9VQ 0.9130
47 38E 0.9128
48 EXG 0.9126
49 WA2 0.9123
50 IW5 0.9120
51 ZEA 0.9118
52 MDR 0.9111
53 L12 0.9109
54 CMU 0.9087
55 AX6 0.9081
56 3D3 0.9073
57 50Q 0.9066
58 0OO 0.9066
59 2L2 0.9063
60 LJ4 0.9061
61 CMG 0.9058
62 4FP 0.9044
63 ZEZ 0.9041
64 ZIP 0.9041
65 RNK 0.9031
66 C4E 0.9030
67 1YO 0.9030
68 JTY 0.9020
69 5VU 0.9014
70 22F 0.9013
71 92O 0.9012
72 5AV 0.9009
73 LR2 0.9004
74 7PS 0.9001
75 G8V 0.8995
76 FUZ 0.8993
77 1A6 0.8992
78 9JT 0.8966
79 6C8 0.8961
80 JOT 0.8957
81 8M5 0.8951
82 4YE 0.8946
83 Q9P 0.8945
84 JA3 0.8945
85 NW1 0.8941
86 QC1 0.8940
87 JF5 0.8940
88 EQW 0.8940
89 M5E 0.8936
90 BZM 0.8935
91 JPQ 0.8933
92 HPZ 0.8933
93 22T 0.8932
94 9E3 0.8931
95 H48 0.8928
96 FER 0.8928
97 XRS 0.8922
98 MH5 0.8921
99 DTE 0.8920
100 RK4 0.8916
101 7VY 0.8912
102 F91 0.8912
103 AUY 0.8911
104 FPL 0.8909
105 B4L 0.8909
106 5TO 0.8909
107 P2L 0.8908
108 ADN 0.8906
109 3VW 0.8905
110 0OL 0.8905
111 4EU 0.8904
112 S8P 0.8903
113 HLP 0.8903
114 KPV 0.8898
115 25K 0.8898
116 LL2 0.8897
117 HX8 0.8897
118 69K 0.8896
119 CTE 0.8895
120 JGY 0.8895
121 3QO 0.8894
122 HBI 0.8892
123 5O5 0.8891
124 HO6 0.8889
125 EDG AHR 0.8889
126 4WF 0.8883
127 ITW 0.8881
128 47V 0.8880
129 94X 0.8879
130 TRP 0.8878
131 R7T 0.8874
132 0QR 0.8873
133 IW4 0.8872
134 7AP 0.8871
135 C1E 0.8871
136 BIO 0.8866
137 A8K 0.8864
138 U8K 0.8862
139 0QA 0.8861
140 L21 0.8861
141 DTB 0.8859
142 XYP XYP 0.8859
143 IM5 0.8858
144 4MP 0.8858
145 QME 0.8857
146 2FD 0.8857
147 5PV 0.8856
148 3GC 0.8856
149 CBE 0.8855
150 DAH 0.8854
151 TZM 0.8853
152 CC5 0.8852
153 XI7 0.8849
154 LVD 0.8849
155 8Y7 0.8849
156 54F 0.8849
157 TH4 0.8848
158 IW3 0.8845
159 0ON 0.8845
160 N2Y 0.8843
161 6EO 0.8843
162 RDV 0.8843
163 2L1 0.8843
164 GA2 0.8840
165 GNG 0.8839
166 LVB 0.8837
167 TMG 0.8836
168 MMS 0.8835
169 KYN 0.8835
170 536 0.8834
171 NIY 0.8833
172 56N 0.8833
173 ARG 0.8832
174 4P8 0.8825
175 5AD 0.8824
176 6FG 0.8823
177 4BX 0.8820
178 FT2 0.8818
179 TYP 0.8817
180 AC2 0.8817
181 3D1 0.8817
182 9JH 0.8816
183 88R 0.8815
184 5F1 0.8813
185 531 0.8813
186 EXP 0.8808
187 CDX 0.8807
188 XYP XIF 0.8803
189 M5P 0.8802
190 8CV 0.8801
191 PZX 0.8798
192 G30 0.8794
193 LVP 0.8793
194 PMM 0.8793
195 2OH 0.8792
196 IMH 0.8791
197 XIF XYP 0.8790
198 1OH 0.8789
199 DMB 0.8786
200 SB7 0.8786
201 R9G 0.8785
202 XEV 0.8778
203 BB4 0.8777
204 DIH 0.8775
205 WDT 0.8775
206 VJP 0.8773
207 VJJ 0.8772
208 6Q3 0.8772
209 GJG 0.8772
210 SFY 0.8771
211 XYP XYS 0.8768
212 Q4G 0.8767
213 QUB 0.8765
214 MW5 0.8761
215 9W5 0.8758
216 PW5 0.8757
217 4VT 0.8755
218 AGV 0.8753
219 AHR AHR 0.8752
220 9X3 0.8750
221 XDL XYP 0.8746
222 ZYC 0.8744
223 6C5 0.8743
224 TCL 0.8742
225 DBE 0.8739
226 JCQ 0.8738
227 JMQ 0.8738
228 GOE 0.8738
229 CW6 0.8738
230 FB4 0.8737
231 3IB 0.8736
232 0XR 0.8730
233 NKI 0.8728
234 3W1 0.8727
235 3AK 0.8726
236 NQ7 0.8725
237 GMP 0.8723
238 HAR 0.8719
239 GGB 0.8718
240 IM4 0.8717
241 CQW 0.8713
242 ZW2 0.8712
243 5WK 0.8708
244 S7G 0.8708
245 QTV 0.8706
246 1Q1 0.8706
247 M01 0.8704
248 5CD 0.8703
249 OSB 0.8702
250 1OX 0.8701
251 C4F 0.8700
252 ONZ 0.8697
253 7G0 0.8696
254 NOC 0.8695
255 ARJ 0.8695
256 CJZ 0.8695
257 EYJ 0.8694
258 XYA 0.8692
259 PLR 0.8691
260 YOF 0.8688
261 94M 0.8686
262 C6Z 0.8685
263 EXR 0.8684
264 CX5 0.8683
265 NAL 0.8681
266 DA2 0.8681
267 3N0 0.8681
268 IQQ 0.8680
269 CWP 0.8676
270 X6P 0.8675
271 MBY 0.8674
272 2JX 0.8673
273 SNI 0.8670
274 3B4 0.8669
275 QRP 0.8669
276 QD0 0.8668
277 IMG 0.8662
278 8OB 0.8660
279 NXB 0.8658
280 M77 0.8658
281 PLP 0.8654
282 2LT 0.8652
283 7XX 0.8651
284 28A 0.8651
285 4P9 0.8649
286 M5B 0.8648
287 3KJ 0.8646
288 S0I 0.8646
289 J9Y 0.8645
290 JPB 0.8645
291 DBS 0.8644
292 AD3 0.8642
293 JBB 0.8641
294 C0Y 0.8639
295 6JD 0.8638
296 1PS 0.8638
297 PMP 0.8636
298 WDW 0.8635
299 SYY 0.8633
300 HXY 0.8633
301 XIL 0.8633
302 78U 0.8629
303 2N0 0.8625
304 FM1 0.8624
305 3WK 0.8622
306 5FD 0.8621
307 3Y7 0.8620
308 6C9 0.8619
309 S0B 0.8617
310 WL3 0.8611
311 4YC 0.8604
312 4Y2 0.8602
313 XQI 0.8601
314 TZP 0.8600
315 3IL 0.8600
316 FMC 0.8596
317 M6H 0.8595
318 ON1 0.8593
319 FZ3 0.8585
320 NFZ 0.8582
321 PHQ DAL 0.8581
322 NMM 0.8576
323 J4K 0.8556
324 EYY 0.8551
325 2FA 0.8545
326 LI7 0.8543
327 PQT 0.8537
328 ESJ 0.8531
329 TOM 0.8522
330 4K2 0.8512
331 4ZD 0.8510
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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