Receptor
PDB id Resolution Class Description Source Keywords
5R2A 1.05 Å EC: 3.4.23.22 PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLE FRAGMENT F2X-ENTRY H02, 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
RDV A:401;
A:402;
 Valid;
Valid;
 Atoms found MORE than expected: % Diff = 2;
none;
 submit data
210.316 C12 H22 N2 O C1CCC...
View in 3D viewer
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: RDV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 RDV 1 1
2 5TO 0.682927 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: RDV; Similar ligands found: 337
No: Ligand Similarity coefficient
1 6C5 0.9615
2 6C4 0.9596
3 BZM 0.9509
4 6C8 0.9507
5 6C9 0.9420
6 11X 0.9392
7 S8P 0.9375
8 D4G 0.9331
9 P93 0.9316
10 MKN 0.9315
11 GHQ 0.9315
12 68B 0.9301
13 JGY 0.9258
14 NAL 0.9251
15 HPX 0.9241
16 C4E 0.9238
17 D25 0.9232
18 0ON 0.9219
19 6FG 0.9217
20 0QA 0.9215
21 4Z0 0.9212
22 R7T 0.9202
23 FHV 0.9202
24 K0G 0.9183
25 BSA 0.9182
26 TBJ 0.9180
27 TRP 0.9168
28 EYJ 0.9168
29 5PV 0.9163
30 SVG 0.9154
31 S8G 0.9148
32 1PS 0.9146
33 OJD 0.9141
34 XI7 0.9140
35 EMU 0.9138
36 NFZ 0.9136
37 KPV 0.9120
38 6DQ 0.9116
39 L12 0.9113
40 5WN 0.9106
41 4CN 0.9098
42 DTR 0.9094
43 9JT 0.9092
44 IPJ 0.9091
45 0DF 0.9084
46 9BF 0.9083
47 JF5 0.9081
48 C0W 0.9079
49 0XR 0.9079
50 1HP 0.9077
51 D26 0.9072
52 4BX 0.9069
53 7EH 0.9068
54 FCW 0.9066
55 96Z 0.9066
56 S0B 0.9063
57 LVP 0.9060
58 IOP 0.9059
59 HPK 0.9053
60 2GQ 0.9036
61 H35 0.9030
62 3CX 0.9029
63 5H6 0.9028
64 8CC 0.9016
65 WDW 0.9015
66 2M7 0.9015
67 IBP 0.8997
68 RSV 0.8993
69 SNJ 0.8991
70 4RG 0.8990
71 PIQ 0.8990
72 T03 0.8989
73 2P3 0.8987
74 LTN 0.8986
75 JMG 0.8984
76 PHQ ALA 0.8976
77 3IL 0.8976
78 27K 0.8975
79 0UL 0.8972
80 PZX 0.8970
81 7L4 0.8970
82 3KJ 0.8962
83 848 0.8961
84 I2E 0.8958
85 47V 0.8957
86 1Q4 0.8955
87 A6W 0.8954
88 LZ5 0.8953
89 CT0 0.8952
90 52F 0.8947
91 DA2 0.8944
92 HH6 0.8939
93 YTZ 0.8938
94 QME 0.8937
95 5B2 0.8932
96 HWH 0.8932
97 DI9 0.8931
98 ZTW 0.8926
99 3IP 0.8926
100 BSU 0.8925
101 P1J 0.8921
102 ZE7 0.8921
103 STV 0.8920
104 D53 0.8919
105 RKY 0.8916
106 L2K 0.8913
107 HSA 0.8912
108 PQM 0.8912
109 0MB 0.8912
110 KWB 0.8906
111 39R 0.8904
112 HL6 0.8902
113 FT6 0.8901
114 ZEA 0.8898
115 M4N 0.8896
116 0K7 0.8894
117 5ZM 0.8886
118 S0A 0.8886
119 WCU 0.8885
120 8CV 0.8884
121 BVS 0.8883
122 LR2 0.8882
123 2JX 0.8880
124 EPE 0.8880
125 F91 0.8876
126 DBE 0.8874
127 4AU 0.8873
128 TPM 0.8873
129 MJW 0.8872
130 OLU 0.8871
131 Q86 0.8870
132 2QU 0.8869
133 RB7 0.8862
134 NIY 0.8861
135 5SP 0.8859
136 ASE 0.8857
137 SB7 0.8855
138 G14 0.8854
139 2QV 0.8853
140 YIP 0.8853
141 3D3 0.8851
142 0V7 0.8851
143 N9M 0.8848
144 ZZA 0.8847
145 BTQ 0.8846
146 245 0.8844
147 RE4 0.8843
148 68C 0.8842
149 RK4 0.8841
150 FZ3 0.8840
151 5O6 0.8839
152 REG 0.8838
153 3G3 0.8836
154 HLP 0.8834
155 IJ1 0.8834
156 WA1 0.8830
157 8YH 0.8827
158 LJ2 0.8825
159 RF2 0.8825
160 4JK 0.8824
161 IJ6 0.8822
162 JCZ 0.8821
163 MGB 0.8820
164 12R 0.8819
165 CBE 0.8819
166 LI7 0.8819
167 ITW 0.8818
168 G2V 0.8818
169 6J5 0.8815
170 AJ1 0.8815
171 3IB 0.8815
172 BB4 0.8811
173 1Q2 0.8809
174 JOT 0.8807
175 1EB 0.8807
176 83D 0.8806
177 HPZ 0.8805
178 EUH 0.8805
179 JVD 0.8803
180 LJ5 0.8803
181 3SU 0.8801
182 S45 0.8800
183 D64 0.8800
184 GJG 0.8799
185 JCQ 0.8799
186 L1T 0.8797
187 LPA 0.8797
188 F40 0.8796
189 GB4 0.8795
190 LJ1 0.8795
191 JKK 0.8793
192 OA5 0.8787
193 JVB 0.8786
194 5VU 0.8785
195 KWV 0.8784
196 MH5 0.8783
197 H75 0.8781
198 2FX 0.8781
199 LPB 0.8780
200 0V8 0.8777
201 2UD 0.8774
202 RQD 0.8774
203 5E5 0.8774
204 E6Q 0.8772
205 6QT 0.8769
206 KLE 0.8767
207 5NN 0.8767
208 108 0.8766
209 3F4 0.8766
210 LRW 0.8765
211 1XS 0.8764
212 JFM 0.8763
213 AD6 0.8763
214 IJ4 0.8762
215 72D 0.8762
216 C4F 0.8760
217 RGK 0.8760
218 NRG 0.8760
219 531 0.8759
220 WA2 0.8756
221 1AJ 0.8755
222 PTB 0.8754
223 YE6 0.8754
224 VFM 0.8754
225 5SJ 0.8753
226 PNP 0.8752
227 AZY 0.8751
228 3GZ 0.8748
229 SZ5 0.8748
230 ESJ 0.8744
231 P4L 0.8741
232 DAH 0.8739
233 SZA 0.8738
234 E8U 0.8738
235 DHC 0.8736
236 ZIP 0.8735
237 IPL 0.8734
238 HRG 0.8733
239 LZ4 0.8732
240 ODK 0.8732
241 AP6 0.8731
242 STL 0.8730
243 RDY 0.8729
244 20D 0.8728
245 0SY 0.8728
246 KAP 0.8727
247 V15 0.8725
248 PQS 0.8724
249 EYY 0.8724
250 IQW 0.8723
251 M28 0.8721
252 A9B 0.8715
253 1V4 0.8715
254 ZEZ 0.8710
255 0OK 0.8710
256 Q8D 0.8710
257 GB2 0.8709
258 N18 0.8707
259 25F 0.8705
260 SOJ 0.8704
261 PUE 0.8704
262 Q8G 0.8701
263 DDC 0.8698
264 NK5 0.8697
265 HHV 0.8697
266 DTB 0.8697
267 MFY 0.8693
268 2OX 0.8693
269 API 0.8692
270 4NR 0.8691
271 LIG 0.8688
272 3EB 0.8687
273 4P9 0.8682
274 9NB 0.8677
275 4VC 0.8677
276 KLS 0.8675
277 1V3 0.8674
278 CX4 0.8673
279 90G 0.8665
280 M5P 0.8662
281 6PG 0.8660
282 8EU 0.8660
283 5KJ 0.8657
284 A73 0.8653
285 IEE 0.8652
286 U55 0.8644
287 2D2 0.8636
288 NWD 0.8635
289 S7V 0.8630
290 RCV 0.8628
291 35K 0.8625
292 CWE 0.8624
293 PMM 0.8623
294 657 0.8621
295 20N 0.8620
296 4YZ 0.8618
297 1V1 0.8618
298 NHP 0.8612
299 5AD 0.8608
300 WT2 0.8608
301 Q0K 0.8607
302 BC3 0.8605
303 DX5 0.8603
304 4FF 0.8601
305 6P3 0.8601
306 VFJ 0.8599
307 5WK 0.8599
308 CMG 0.8596
309 HC4 0.8595
310 EAT 0.8594
311 PIT 0.8594
312 47X 0.8591
313 J38 0.8586
314 3NM 0.8586
315 A05 0.8586
316 PRO LEU 0.8580
317 IDZ 0.8579
318 S0D 0.8575
319 BX4 0.8573
320 FTK 0.8570
321 PE2 0.8566
322 TOH 0.8565
323 ML1 0.8565
324 IW5 0.8555
325 4TB 0.8548
326 3WL 0.8548
327 S0J 0.8547
328 M3W 0.8543
329 AJ4 0.8542
330 789 0.8541
331 R10 0.8535
332 G1L 0.8534
333 57D 0.8531
334 7PS 0.8525
335 C9M 0.8518
336 JAH 0.8509
337 7MW 0.8507
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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