Receptor
PDB id Resolution Class Description Source Keywords
5R1Z 1.07 Å EC: 3.4.23.22 PANDDA ANALYSIS GROUP DEPOSITION -- ENDOTHIAPEPSIN IN COMPLE FRAGMENT F2X-ENTRY D11, 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
R9M A:401;
 Valid;
 none;
 submit data
157.19 C6 H7 N O2 S c1csc...
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: R9M; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 R9M 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: R9M; Similar ligands found: 398
No: Ligand Similarity coefficient
1 URO 0.9897
2 PO6 0.9878
3 HCI 0.9853
4 XIZ 0.9846
5 PBA 0.9792
6 8OZ 0.9630
7 AKG 0.9615
8 HIS 0.9607
9 TIH 0.9547
10 173 0.9538
11 PPY 0.9535
12 RMN 0.9515
13 FK8 0.9498
14 J0Z 0.9496
15 MUC 0.9496
16 2HG 0.9486
17 CFI 0.9484
18 PAC 0.9482
19 GRO 0.9468
20 URP 0.9457
21 CXP 0.9453
22 AHN 0.9449
23 268 0.9446
24 6JN 0.9431
25 HHI 0.9423
26 S2G 0.9423
27 PRA 0.9415
28 DYT 0.9409
29 PHE 0.9404
30 2HC 0.9402
31 B3U 0.9400
32 BNF 0.9390
33 GUA 0.9390
34 DGL 0.9389
35 S8V 0.9376
36 FAN 0.9373
37 OGA 0.9372
38 HFA 0.9362
39 DHI 0.9358
40 SMN 0.9353
41 NFA 0.9349
42 3HG 0.9341
43 QY9 0.9334
44 49F 0.9330
45 LSQ 0.9330
46 NYL 0.9325
47 IZC 0.9323
48 MES 0.9320
49 7BC 0.9320
50 LVD 0.9315
51 SHI 0.9315
52 F90 0.9313
53 0VT 0.9311
54 PMB 0.9309
55 I4B 0.9307
56 P7Y 0.9304
57 TPA 0.9303
58 N4B 0.9297
59 OKG 0.9292
60 SPA 0.9292
61 K7M 0.9292
62 XM0 0.9289
63 GLU 0.9288
64 S2P 0.9284
65 N9J 0.9279
66 PMF 0.9273
67 258 0.9270
68 3YP 0.9265
69 M45 0.9250
70 8EW 0.9246
71 GLN 0.9246
72 LT1 0.9235
73 P58 0.9228
74 RM1 0.9223
75 LEU 0.9221
76 HY1 0.9219
77 A3M 0.9215
78 LNO 0.9211
79 ASP 0.9210
80 HIC 0.9208
81 M3H 0.9203
82 0L1 0.9202
83 HTX 0.9197
84 PPT 0.9183
85 7N0 0.9179
86 3SL 0.9178
87 R2P 0.9177
88 2IT 0.9177
89 GGL 0.9177
90 SIN 0.9176
91 HPS 0.9166
92 SYC 0.9164
93 MAE 0.9164
94 MLT 0.9162
95 GLL 0.9160
96 BEZ 0.9156
97 M6H 0.9154
98 MXN 0.9153
99 HPV 0.9146
100 CXF 0.9145
101 GJZ 0.9144
102 HPP 0.9140
103 HSO 0.9138
104 HF2 0.9137
105 TEO 0.9135
106 650 0.9132
107 DPN 0.9132
108 Q9Z 0.9126
109 271 0.9124
110 1SA 0.9120
111 AHC 0.9115
112 PEP 0.9114
113 URQ 0.9111
114 CLT 0.9109
115 6FZ 0.9109
116 9ON 0.9108
117 G3H 0.9107
118 P80 0.9105
119 ZBT 0.9102
120 TZL 0.9102
121 CCD 0.9101
122 AL0 0.9095
123 PEL 0.9095
124 QMP 0.9094
125 152 0.9092
126 4LR 0.9089
127 PBN 0.9085
128 AT3 0.9085
129 PEA 0.9083
130 F06 0.9080
131 RBL 0.9079
132 FB2 0.9076
133 TAR 0.9076
134 SYM 0.9074
135 CMS 0.9074
136 XBT 0.9074
137 AG2 0.9073
138 SHO 0.9071
139 PEQ 0.9069
140 3H2 0.9065
141 13P 0.9065
142 9RW 0.9065
143 FUM 0.9060
144 40E 0.9056
145 B40 0.9056
146 ICB 0.9055
147 3PG 0.9053
148 TYR 0.9053
149 C5A 0.9051
150 56D 0.9049
151 B85 0.9047
152 BHH 0.9047
153 9J3 0.9046
154 BAM 0.9044
155 GPJ 0.9043
156 GPF 0.9043
157 98J 0.9042
158 HIO 0.9040
159 TLA 0.9039
160 K6H 0.9037
161 7A8 0.9037
162 PH3 0.9034
163 5XA 0.9033
164 61M 0.9032
165 ASN 0.9031
166 ORN 0.9027
167 6PC 0.9027
168 LMR 0.9026
169 SRT 0.9025
170 OAA 0.9024
171 APG 0.9023
172 1DU 0.9023
173 PGH 0.9021
174 YPN 0.9020
175 BCU 0.9019
176 FEH 0.9016
177 PSJ 0.9014
178 NXA 0.9013
179 HG3 0.9011
180 PZI 0.9010
181 NCT 0.9010
182 MNN 0.9009
183 9X6 0.9008
184 CHH 0.9007
185 Q02 0.9006
186 YRL 0.9005
187 4MV 0.8997
188 JZ5 0.8997
189 2AS 0.8996
190 6NA 0.8991
191 ILE 0.8988
192 RNS 0.8986
193 CEE 0.8985
194 OOG 0.8984
195 QUS 0.8982
196 4HP 0.8980
197 2BX 0.8979
198 DZA 0.8979
199 GLY GLY 0.8977
200 264 0.8974
201 4CS 0.8969
202 2UB 0.8968
203 MSE 0.8967
204 FUD 0.8965
205 ACA 0.8963
206 NM2 0.8962
207 11C 0.8961
208 ZGL 0.8961
209 Q03 0.8958
210 CRN 0.8955
211 HJH 0.8954
212 OEG 0.8954
213 TZE 0.8954
214 SPV 0.8952
215 OHP 0.8951
216 0OC 0.8950
217 PPR 0.8948
218 3QM 0.8948
219 R9S 0.8946
220 JFJ 0.8946
221 BNS 0.8945
222 9YT 0.8940
223 HBU 0.8937
224 HSM 0.8937
225 MAH 0.8936
226 SMV 0.8935
227 ENO 0.8935
228 ONL 0.8935
229 BHO 0.8933
230 16D 0.8933
231 NMG 0.8933
232 KMH 0.8933
233 UN1 0.8933
234 261 0.8927
235 2RH 0.8925
236 PGA 0.8925
237 SEP 0.8924
238 PCA 0.8923
239 3S5 0.8923
240 LPK 0.8922
241 2PG 0.8921
242 COI 0.8919
243 HPN 0.8915
244 1BN 0.8915
245 DTY 0.8914
246 9GB 0.8914
247 S7A 0.8914
248 XUL 0.8913
249 TYE 0.8912
250 3BU 0.8911
251 QDK 0.8911
252 LTL 0.8907
253 ENW 0.8904
254 ACH 0.8903
255 IP8 0.8899
256 RAT 0.8897
257 AMQ 0.8895
258 FSG 0.8895
259 TAG 0.8893
260 0JD 0.8892
261 PRO 0.8888
262 EHM 0.8887
263 UGC 0.8886
264 G3P 0.8886
265 GP9 0.8885
266 FBJ 0.8885
267 PG3 0.8878
268 AEF 0.8876
269 3HP 0.8875
270 OSE 0.8874
271 RBJ 0.8874
272 HHH 0.8873
273 SSC 0.8871
274 XYL 0.8869
275 SD4 0.8868
276 RSO 0.8866
277 4PN 0.8866
278 LLQ 0.8866
279 JYD 0.8865
280 NM3 0.8864
281 DHR 0.8863
282 2TQ 0.8860
283 IOM 0.8860
284 1DJ 0.8857
285 7OD 0.8855
286 O45 0.8854
287 PC 0.8853
288 CCE 0.8851
289 VKC 0.8846
290 129 0.8839
291 M6W 0.8837
292 1GP 0.8837
293 M5E 0.8837
294 TPO 0.8836
295 ITN 0.8836
296 ENV 0.8834
297 6CS 0.8827
298 BRH 0.8827
299 RTK 0.8827
300 FHC 0.8827
301 NFM 0.8826
302 3OM 0.8824
303 DAS 0.8822
304 HYA 0.8821
305 7WG 0.8820
306 DLY 0.8816
307 LYS 0.8813
308 5HY 0.8811
309 MED 0.8811
310 2AL 0.8801
311 KDG 0.8797
312 CFA 0.8797
313 MHN 0.8796
314 FP1 0.8795
315 OCT 0.8791
316 4FA 0.8790
317 ICF 0.8790
318 DGN 0.8790
319 GCO 0.8789
320 4TB 0.8787
321 4NG 0.8783
322 DAV 0.8783
323 PAH 0.8779
324 CCB 0.8778
325 EN1 0.8776
326 BSX 0.8775
327 15N 0.8775
328 HMS 0.8775
329 AOS 0.8773
330 RNT 0.8772
331 GLO 0.8771
332 269 0.8771
333 DII 0.8771
334 OEM 0.8768
335 4VY 0.8767
336 RP3 0.8764
337 CYX 0.8762
338 2LP 0.8759
339 PG0 0.8758
340 3AL 0.8758
341 ISA 0.8751
342 SOL 0.8748
343 HXY 0.8745
344 KTA 0.8744
345 1LN 0.8743
346 DAL DAL 0.8742
347 51F 0.8742
348 4SD 0.8736
349 GWM 0.8735
350 M4T 0.8733
351 5FX 0.8731
352 RB5 0.8731
353 2C2 0.8728
354 UY7 0.8727
355 DHY 0.8726
356 FF3 0.8723
357 1SH 0.8720
358 3C4 0.8720
359 1DV 0.8719
360 XLS 0.8711
361 NTU 0.8710
362 263 0.8708
363 T9G 0.8706
364 ISZ 0.8700
365 SOR 0.8700
366 7UC 0.8697
367 IXW 0.8691
368 ROR 0.8678
369 URS 0.8674
370 IHG 0.8667
371 OHJ 0.8664
372 HSE 0.8659
373 THE 0.8656
374 ISD 0.8653
375 ASC 0.8651
376 IT9 0.8644
377 SSN 0.8641
378 51R 0.8641
379 KVP 0.8635
380 DXG 0.8631
381 0A9 0.8631
382 M58 0.8626
383 DYA 0.8618
384 MTL 0.8617
385 MET 0.8616
386 S24 0.8611
387 SNE 0.8610
388 OIA 0.8606
389 TOH 0.8604
390 TZM 0.8604
391 3VW 0.8585
392 HE2 0.8570
393 AFS 0.8561
394 MLE 0.8560
395 449 0.8551
396 HQ9 0.8534
397 HP6 0.8530
398 1PS 0.8525
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
APoc FAQ
Feedback