Receptor
PDB id Resolution Class Description Source Keywords
4Z9L 2.1 Å EC: 2.7.11.24 THE STRUCTURE OF JNK3 IN COMPLEX WITH AN IMIDAZOLE-PYRIMIDIN INHIBITOR HOMO SAPIENS MAP KINASE APOPTOSIS INHIBITION TRANSFERASE
Ref.: THE STRUCTURE OF JNK3 IN COMPLEX WITH SMALL MOLECUL INHIBITORS: STRUCTURAL BASIS FOR POTENCY AND SELECT CHEM.BIOL. V. 10 705 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
880 A:502;
Valid;
Atoms found LESS than expected: % Diff = 0;
ic50 = 1.6 nM
513.505 C27 H34 Cl2 N6 CCCn1...
ANP A:501;
Valid;
none;
submit data
506.196 C10 H17 N6 O12 P3 c1nc(...
UNX A:505;
A:503;
A:504;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
n/a X *
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WHZ 1.79 Å EC: 2.7.11.24 DESIGN AND SYNTHESIS OF HIGHLY POTENT AND ISOFORM SELECTIVE INHIBITORS: SAR STUDIES ON AMINOPYRAZOLE DERIVATIVES HOMO SAPIENS JNK3 JNK2 JNK1 P38 KINASE INHIBITOR PARKINSON DISEASE SELECTIVITY AMINOPYRAZOLE
Ref.: DESIGN AND SYNTHESIS OF HIGHLY POTENT AND ISOFORM S JNK3 INHIBITORS: SAR STUDIES ON AMINOPYRAZOLE DERIV J.MED.CHEM. V. 57 10013 2014
Members (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
2 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
3 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
4 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
5 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
6 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
7 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
8 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
9 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
10 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
11 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
12 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
13 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
14 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
15 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
16 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
17 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
19 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
20 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
21 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
22 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
23 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
24 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
25 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
26 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
27 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
28 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
29 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
30 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
31 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
32 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
33 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
34 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
35 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
36 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
37 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
38 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
70% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
2 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
3 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
5 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
6 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
7 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
8 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
9 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
10 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
11 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
12 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
13 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
14 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
15 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
16 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
17 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
18 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
19 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
20 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
21 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
22 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
23 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
24 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
25 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
26 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
27 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
28 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
29 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
30 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
31 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
32 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
33 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
34 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
35 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
36 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
37 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
38 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
39 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
40 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
41 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
42 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
43 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
44 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
50% Homology Family (306)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 families.
1 4FBX - 0TJ GLY ASP ASP ASP ASP ASP n/a n/a
2 5OUU - AWN C22 H20 Cl N3 c1ccc(cc1)....
3 4RLL - E91 C21 H14 N2 O2 c1ccc2c(c1....
4 5CU4 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
5 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
6 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
7 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
8 6QAG - HUH C2 H3 N3 c1cnn[nH]1
9 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
10 6G93 ic50 = 11 nM EU2 C17 H17 Cl N4 O2 c1cc2c(cc1....
11 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
12 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
13 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
14 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
15 6GE0 ic50 = 2.1 nM EVQ C28 H30 Cl N5 O4 C[C@H](c1c....
16 6G9N ic50 = 3 nM ESN C29 H32 Cl N5 O4 Cc1cccc(c1....
17 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
18 6QAW - HVE C12 H18 N5 c1c[nH]c2c....
19 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
20 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
21 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
22 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
23 6OPH - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
24 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
25 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
26 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
27 6SLG Kd = 0.00000145 M LHZ C24 H24 F2 N8 O2 Cc1cnc(nc1....
28 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
29 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
30 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
31 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
32 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
33 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
34 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
35 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
36 6Q7S - IPH C6 H6 O c1ccc(cc1)....
37 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
38 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
39 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
40 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
41 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
42 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
43 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
44 6QAH - HVB C3 H9 N2 CCC(=[NH2+....
45 6QA3 - PZO C3 H4 N2 c1c[nH]nc1
46 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
47 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
48 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
49 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
50 6Q7K - 2AI C3 H5 N3 c1cnc([nH]....
51 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
52 6RQ4 - KE8 C22 H27 N7 O2 S CC1(c2c(cc....
53 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
54 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
55 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
56 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
57 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
58 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
59 6G9J ic50 = 4.1 nM ERK C27 H28 Cl N5 O3 C[C@H](c1c....
60 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
61 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
62 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
63 6GDQ - EVK C21 H22 Cl2 N4 O2 CC(C)Nc1cc....
64 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
65 6QA1 - HVK C5 H6 N2 c1ccnc(c1)....
66 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
67 6G9A ic50 = 21 nM ESQ C23 H28 Cl N5 O3 c1cc2c(cc1....
68 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
69 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
70 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
71 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
72 6GJD ic50 = 0.022 uM F0E C46 H55 N11 O5 c1cnc(nc1)....
73 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
74 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
75 6QAL - HV2 C3 H6 O3 S C1C(CS1(=O....
76 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
77 6QA4 - HRZ C5 H5 N O C1=CC(=O)N....
78 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
79 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
80 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
81 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
82 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
83 6Q7T - HOW C3 H4 N2 O c1conc1N
84 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
85 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
86 6G97 ic50 = 4.2 nM EQZ C20 H23 Cl N4 O3 COCCN1Cc2c....
87 6G92 ic50 = 76000 nM ERZ C10 H13 N5 Cc1cnc(nc1....
88 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
89 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
90 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
91 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
92 6M95 ic50 = 140 nM J8S C21 H25 N O2 S COc1cc(ccc....
93 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
94 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
95 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
96 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
97 6M9L ic50 = 29 nM J9G C19 H14 F2 N4 O c1ccc(cc1)....
98 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
99 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
100 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
101 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
102 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
103 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
104 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
105 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
106 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
107 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
108 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
109 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
110 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
111 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
112 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
113 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
114 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
115 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
116 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
117 5WJJ ic50 = 5.4 nM AQY C25 H19 F N6 O2 Cc1cc(ccc1....
118 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
119 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
120 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
121 6HWU ic50 = 54.7 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
122 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
123 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
124 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
125 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
126 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
127 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
128 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
129 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
130 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
131 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
132 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
133 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
134 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
135 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
136 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
137 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
138 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
139 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
140 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
141 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
142 5OMH - 9Y5 C16 H12 Cl N3 O2 S Cc1c2c(n(n....
143 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
144 6OHD ic50 = 0.42 nM MKP C21 H21 N5 O3 Cc1ccc(cc1....
145 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
146 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
147 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
148 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
149 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
150 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
151 6HWT - GXH C31 H28 F N5 O3 S COc1ccc(c(....
152 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
153 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
154 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
155 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
156 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
157 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
158 5OMG - 9Y8 C16 H12 F N3 O2 S CN1c2c([nH....
159 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
160 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
161 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
162 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
163 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
164 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
165 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
166 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
167 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
168 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
169 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
170 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
171 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
172 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
173 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
174 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
175 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
176 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
177 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
178 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
179 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
180 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
181 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
182 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
183 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
184 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
185 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
186 6HWV ic50 = 115 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
187 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
188 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
189 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
190 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
191 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
192 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
193 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
194 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
195 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
196 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
197 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
198 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
199 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
200 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
201 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
202 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
203 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
204 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
205 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
206 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
207 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
208 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
209 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
210 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
211 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
212 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
213 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
214 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
215 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
216 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
217 5MZ3 ic50 = 0.00021 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
218 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
219 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
220 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
221 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
222 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
223 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
224 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
225 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
226 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
227 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
228 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
229 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
230 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
231 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
232 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
233 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
234 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
235 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
236 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
237 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
238 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
239 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
240 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
241 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
242 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
243 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
244 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
245 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
246 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
247 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
248 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
249 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
250 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
251 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
252 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
253 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
254 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
255 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
256 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
257 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
258 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
259 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
260 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
261 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
262 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
263 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
264 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
265 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
266 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
267 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
268 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
269 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
270 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
271 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
272 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
273 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
274 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
275 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
276 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
277 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
278 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
279 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
280 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
281 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
282 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
283 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
284 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
285 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
286 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
287 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
288 2PVH Ki = 0.26 uM P19 C17 H14 N6 c1ccc(cc1)....
289 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
290 6HKN ic50 = 0.051 uM G9E C22 H21 F3 N4 O3 COc1ccc2c(....
291 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
292 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
293 6HKM ic50 = 270 nM G92 C23 H22 F3 N3 O4 COc1cc2c(c....
294 6KO6 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
295 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
296 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
297 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
298 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
299 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
300 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
301 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
302 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
303 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
304 6GES - EWH C24 H26 Cl N7 O CN1CCN(CC1....
305 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
306 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 880; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 880 1 1
2 984 0.721649 0.870968
Ligand no: 2; Ligand: ANP; Similar ligands found: 397
No: Ligand ECFP6 Tc MDL keys Tc
1 ANP 1 1
2 A2D 0.810811 0.945205
3 AP5 0.802632 0.945205
4 B4P 0.802632 0.945205
5 ADP 0.802632 0.972222
6 BA3 0.789474 0.945205
7 AU1 0.782051 1
8 ATP 0.772152 0.972222
9 HEJ 0.772152 0.972222
10 AN2 0.769231 0.986111
11 AT4 0.769231 0.933333
12 5FA 0.7625 0.972222
13 AQP 0.7625 0.972222
14 M33 0.759494 0.932432
15 MAP 0.752941 0.972973
16 ACP 0.75 0.945946
17 AR6 0.740741 0.945205
18 APR 0.740741 0.945205
19 ACQ 0.73494 0.945946
20 SAP 0.731707 0.921053
21 AD9 0.731707 0.945946
22 AGS 0.731707 0.921053
23 KG4 0.728395 0.92
24 AMP 0.723684 0.944444
25 A 0.723684 0.944444
26 ATF 0.717647 0.933333
27 ADX 0.716049 0.851852
28 CA0 0.716049 0.92
29 6YZ 0.709302 0.945946
30 50T 0.707317 0.932432
31 PRX 0.698795 0.87013
32 45A 0.696203 0.893333
33 ABM 0.696203 0.893333
34 HQG 0.681818 0.958904
35 AP2 0.679012 0.933333
36 A12 0.679012 0.933333
37 APC 0.678571 0.933333
38 T99 0.674419 0.933333
39 TAT 0.674419 0.933333
40 A22 0.674157 0.958904
41 SRA 0.670886 0.894737
42 SRP 0.670455 0.883117
43 8LE 0.666667 0.871795
44 5AL 0.666667 0.906667
45 ADP MG 0.662651 0.917808
46 A1R 0.659341 0.884615
47 ADQ 0.659341 0.92
48 A3R 0.659341 0.884615
49 8LH 0.651685 0.883117
50 BIS 0.648936 0.909091
51 3OD 0.648936 0.92
52 5SV 0.648352 0.82716
53 9X8 0.645161 0.896104
54 OAD 0.645161 0.92
55 25L 0.642105 0.958904
56 AMO 0.641304 0.907895
57 8LQ 0.637363 0.883117
58 G5P 0.636364 0.897436
59 00A 0.634409 0.860759
60 DLL 0.634409 0.906667
61 AHX 0.634409 0.897436
62 APC MG 0.632184 0.893333
63 ATP MG 0.632184 0.917808
64 ADV 0.632184 0.907895
65 ADP PO3 0.632184 0.917808
66 RBY 0.632184 0.907895
67 NB8 0.631579 0.897436
68 25A 0.630435 0.945205
69 8QN 0.630435 0.906667
70 OZV 0.630435 0.945205
71 OOB 0.630435 0.906667
72 G3A 0.626263 0.897436
73 PAJ 0.623656 0.8625
74 4AD 0.623656 0.896104
75 LAD 0.621053 0.839506
76 1ZZ 0.614583 0.819277
77 TXA 0.614583 0.907895
78 ME8 0.614583 0.819277
79 GTA 0.613861 0.864198
80 9ZA 0.612903 0.909091
81 9ZD 0.612903 0.909091
82 3UK 0.610526 0.894737
83 SON 0.604651 0.907895
84 ADP ALF 0.604396 0.848101
85 ALF ADP 0.604396 0.848101
86 PR8 0.604167 0.829268
87 B5V 0.604167 0.883117
88 WAQ 0.604167 0.860759
89 4UV 0.6 0.871795
90 GAP 0.6 0.87013
91 PTJ 0.597938 0.873418
92 FYA 0.597938 0.881579
93 ADP VO4 0.597826 0.906667
94 VO4 ADP 0.597826 0.906667
95 LMS 0.597561 0.829268
96 UP5 0.596154 0.896104
97 FA5 0.59596 0.883117
98 YAP 0.59596 0.871795
99 PAP 0.595506 0.958333
100 A4P 0.59434 0.823529
101 XAH 0.59 0.841463
102 4UU 0.588235 0.871795
103 AFH 0.588235 0.8625
104 9SN 0.585859 0.85
105 2A5 0.58427 0.894737
106 T5A 0.583333 0.821429
107 DQV 0.582524 0.932432
108 NAI 0.580952 0.884615
109 B5Y 0.58 0.871795
110 B5M 0.58 0.871795
111 ITT 0.579545 0.917808
112 ATR 0.577778 0.944444
113 OMR 0.575472 0.831325
114 5AS 0.574713 0.781609
115 48N 0.571429 0.873418
116 YLP 0.571429 0.8
117 AP0 0.570093 0.873418
118 4TC 0.570093 0.873418
119 7D3 0.569767 0.881579
120 ADJ 0.568807 0.831325
121 9GM 0.568421 0.922078
122 GNP 0.568421 0.922078
123 DAL AMP 0.568421 0.881579
124 NAX 0.566038 0.851852
125 4UW 0.566038 0.839506
126 TXD 0.566038 0.884615
127 NXX 0.566038 0.907895
128 DND 0.566038 0.907895
129 6V0 0.566038 0.873418
130 RAB 0.565789 0.821918
131 ADN 0.565789 0.821918
132 XYA 0.565789 0.821918
133 AOC 0.564706 0.8
134 7D4 0.561798 0.881579
135 ADP BMA 0.561224 0.894737
136 TYM 0.560748 0.883117
137 TXE 0.560748 0.884615
138 GA7 0.557692 0.883117
139 YLB 0.555556 0.8
140 YLC 0.555556 0.819277
141 139 0.554545 0.851852
142 5N5 0.551282 0.797297
143 JB6 0.55 0.860759
144 LAQ 0.54717 0.819277
145 F2R 0.544643 0.843373
146 MYR AMP 0.544554 0.797619
147 A4D 0.544304 0.797297
148 5CD 0.544304 0.783784
149 80F 0.54386 0.821429
150 7MD 0.542857 0.864198
151 6AD 0.542553 0.886076
152 A2R 0.541667 0.958904
153 UPA 0.541284 0.884615
154 YLA 0.540541 0.8
155 A A 0.54 0.918919
156 COD 0.539823 0.793103
157 BTX 0.539823 0.821429
158 JSQ 0.537634 0.921053
159 G5A 0.537634 0.781609
160 HFD 0.537634 0.921053
161 AYB 0.535714 0.790698
162 CNA 0.535714 0.907895
163 3DH 0.535714 0.753247
164 BT5 0.535088 0.811765
165 ATP A 0.533981 0.905405
166 ATP A A A 0.533981 0.905405
167 IOT 0.531532 0.811765
168 MTA 0.53012 0.753247
169 3AM 0.529412 0.90411
170 A3P 0.52809 0.944444
171 NAD 0.526316 0.906667
172 PPS 0.526316 0.851852
173 NO7 0.525773 0.907895
174 EP4 0.52439 0.734177
175 AMP DBH 0.52381 0.87013
176 7D5 0.52381 0.855263
177 J7C 0.522727 0.75
178 H1Q 0.521739 0.88
179 A5A 0.520833 0.809524
180 EAD 0.520661 0.851852
181 TSB 0.520408 0.821429
182 AHZ 0.518519 0.797619
183 M2T 0.518072 0.716049
184 DTA 0.518072 0.766234
185 6RE 0.517241 0.740741
186 A3D 0.517241 0.894737
187 YLY 0.516949 0.790698
188 SSA 0.515464 0.802326
189 NA7 0.514852 0.933333
190 ARG AMP 0.514019 0.809524
191 AR6 AR6 0.514019 0.893333
192 7MC 0.513514 0.843373
193 A2P 0.511111 0.930556
194 52H 0.510204 0.781609
195 VMS 0.510204 0.790698
196 54H 0.510204 0.790698
197 TYR AMP 0.509434 0.848101
198 TAD 0.509259 0.8625
199 NAQ 0.508333 0.85
200 A3N 0.505618 0.766234
201 AV2 0.505155 0.893333
202 53H 0.50505 0.781609
203 5CA 0.50505 0.802326
204 8X1 0.50505 0.755556
205 ARU 0.504951 0.839506
206 ZID 0.504132 0.894737
207 P1H 0.504 0.831325
208 AVV 0.5 0.873418
209 3AT 0.5 0.945205
210 NAE 0.5 0.871795
211 6MZ 0.5 0.905405
212 P5A 0.495146 0.747253
213 LSS 0.49505 0.764045
214 NSS 0.49505 0.802326
215 DSZ 0.49505 0.802326
216 N0B 0.491803 0.8
217 AF3 ADP 3PG 0.491071 0.817073
218 NVA LMS 0.490196 0.755556
219 DAT 0.489362 0.881579
220 IMO 0.488889 0.90411
221 ZAS 0.488636 0.792208
222 FDA 0.488372 0.813953
223 NAJ PZO 0.487395 0.85
224 4TA 0.487179 0.788235
225 LPA AMP 0.486486 0.797619
226 LEU LMS 0.485437 0.755556
227 DTP 0.484536 0.881579
228 V3L 0.484536 0.945205
229 GJV 0.483516 0.731707
230 S4M 0.483516 0.651685
231 DZD 0.483051 0.8625
232 2AM 0.482759 0.917808
233 5AD 0.481013 0.726027
234 GSU 0.480769 0.781609
235 KAA 0.480769 0.755556
236 NDE 0.480315 0.907895
237 M24 0.479339 0.851852
238 MAO 0.478261 0.761905
239 NEC 0.477778 0.727273
240 DSH 0.477778 0.707317
241 FAS 0.477273 0.831325
242 FAD 0.477273 0.831325
243 RGT 0.476636 0.933333
244 9K8 0.47619 0.698925
245 G A A A 0.474576 0.85
246 0WD 0.474576 0.897436
247 FNK 0.474074 0.786517
248 5X8 0.473684 0.74359
249 6FA 0.473282 0.821429
250 NDC 0.472868 0.85
251 FB0 0.472868 0.786517
252 YSA 0.472222 0.781609
253 7DD 0.468085 0.958333
254 OVE 0.466667 0.881579
255 MHZ 0.463158 0.701149
256 8PZ 0.462963 0.802326
257 AMP NAD 0.462185 0.881579
258 A G 0.462185 0.860759
259 N5O 0.461538 0.74359
260 A3G 0.461538 0.779221
261 NAJ PYZ 0.459677 0.809524
262 6C6 0.459184 0.858974
263 LQJ 0.458716 0.893333
264 B1U 0.458716 0.758242
265 SFG 0.458333 0.730769
266 U A G G 0.458333 0.860759
267 7D7 0.45679 0.723684
268 128 0.45614 0.8
269 SFD 0.455224 0.736842
270 6IA 0.454545 0.817073
271 DDS 0.454545 0.855263
272 GDP 0.454545 0.896104
273 ODP 0.453782 0.886076
274 NJP 0.453782 0.921053
275 7DT 0.453608 0.958333
276 J4G 0.45283 0.896104
277 A7D 0.452632 0.75641
278 Z5A 0.452381 0.802326
279 WSA 0.452174 0.790698
280 N5A 0.451613 0.717949
281 U A 0.45082 0.884615
282 7C5 0.45045 0.797468
283 FAY 0.449275 0.841463
284 NDP 0.449153 0.897436
285 SA8 0.44898 0.690476
286 A5D 0.44898 0.766234
287 71V 0.446809 0.884615
288 GGZ 0.446602 0.804878
289 RFL 0.446043 0.802326
290 2SA 0.445545 0.907895
291 SAI 0.444444 0.716049
292 SAH 0.444444 0.725
293 GP3 0.444444 0.897436
294 A A A 0.443396 0.881579
295 PO4 PO4 A A A A PO4 0.443396 0.878378
296 4YB 0.442478 0.764045
297 S7M 0.441176 0.674419
298 GTP 0.441176 0.896104
299 SMM 0.441176 0.670455
300 Y3J 0.440476 0.706667
301 SAM 0.44 0.674419
302 649 0.439655 0.747253
303 12D 0.438596 0.809524
304 A3S 0.4375 0.789474
305 NPW 0.436975 0.864198
306 GCP 0.436893 0.873418
307 EEM 0.435644 0.674419
308 GNH 0.435644 0.909091
309 AAT 0.435644 0.690476
310 ETB 0.435484 0.813953
311 DCA 0.435484 0.804598
312 KOY 0.434783 0.782051
313 N6P 0.433962 0.890411
314 TXP 0.433333 0.897436
315 NZQ 0.433333 0.886076
316 PGS 0.43299 0.860759
317 APU 0.432203 0.871795
318 PUA 0.432 0.8625
319 62F 0.431655 0.841463
320 F2N 0.431507 0.795455
321 DA 0.430108 0.855263
322 D5M 0.430108 0.855263
323 J7V 0.429688 0.813953
324 A3T 0.428571 0.8
325 6K6 0.428571 0.905405
326 NIA 0.428571 0.848101
327 0T1 0.428571 0.804598
328 COA 0.428571 0.804598
329 P5F 0.427586 0.804598
330 AAM 0.425532 0.944444
331 0UM 0.424528 0.682353
332 8Q2 0.423729 0.775281
333 G1R 0.423077 0.884615
334 C2R 0.422222 0.88
335 AMZ 0.422222 0.891892
336 A U 0.420168 0.848101
337 IDP 0.42 0.894737
338 GSP 0.419048 0.851852
339 CAO 0.418605 0.777778
340 1DG 0.418605 0.897436
341 AMX 0.418605 0.813953
342 COS 0.418605 0.786517
343 30N 0.418605 0.736842
344 DG1 0.418605 0.897436
345 TM1 0.418182 0.797619
346 9BG 0.418033 0.873418
347 A6D 0.416667 0.746988
348 K15 0.416667 0.666667
349 V1N 0.415929 0.893333
350 CMX 0.415385 0.804598
351 SCO 0.415385 0.804598
352 GEK 0.415094 0.719512
353 NHD 0.414634 0.881579
354 XNP 0.414634 0.851852
355 AIR 0.413793 0.876712
356 9JJ 0.413793 0.841463
357 COK 0.413534 0.786517
358 G2R 0.412844 0.8625
359 ACO 0.412214 0.777778
360 FCX 0.412214 0.777778
361 FAM 0.412214 0.786517
362 NAP 0.410853 0.92
363 FA9 0.409396 0.843373
364 SXZ 0.409091 0.694118
365 HAX 0.409091 0.806818
366 TAP 0.407692 0.884615
367 62X 0.407407 0.651685
368 2MC 0.407407 0.752688
369 GKE 0.40708 0.8625
370 GDD 0.40708 0.8625
371 GDC 0.40708 0.8625
372 FYN 0.406015 0.804598
373 3KK 0.406015 0.786517
374 NVA 2AD 0.405941 0.740741
375 NA0 0.40458 0.907895
376 101 0.404255 0.855263
377 5GP 0.40404 0.883117
378 G 0.40404 0.883117
379 HDV 0.403846 0.87013
380 MGP 0.403846 0.8625
381 SOP 0.402985 0.786517
382 OXK 0.402985 0.786517
383 MCD 0.402985 0.786517
384 CA6 0.402985 0.714286
385 YZS 0.402985 0.714286
386 KGP 0.402985 0.714286
387 3AD 0.402299 0.783784
388 S8M 0.401869 0.78481
389 YE1 0.40146 0.795455
390 1VU 0.4 0.777778
391 6G0 0.4 0.8625
392 GMV 0.4 0.873418
393 CMC 0.4 0.786517
394 2VA 0.4 0.779221
395 NMX 0.4 0.782609
396 CO6 0.4 0.786517
397 7RP 0.4 0.902778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WHZ; Ligand: 3NL; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4whz.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 4ARU TLA 2.5974
2 3H9R TAK 28.4848
3 4Y8D 49J 28.5294
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