Receptor
PDB id Resolution Class Description Source Keywords
6NWS 2.44 Å EC: 2.3.1.48 RORGAMMA LIGAND BINDING DOMAIN HOMO SAPIENS ORPHAN NUCLEAR RECEPTOR SYNTHETIC MODULATOR CHEMICAL PROBEPROTEIN
Ref.: HDX-MS REVEALS STRUCTURAL DETERMINANTS FOR ROR GAMM HYPERACTIVATION BY SYNTHETIC AGONISTS. ELIFE V. 8 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
L77 A:601;
 Valid;
 none;
 submit data
498.878 C22 H15 Cl F4 N2 O3 S c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NTP 1.7 Å EC: 2.3.1.48 STRUCTURAL STATES OF RORGT: X-RAY ELUCIDATION OF MOLECULAR M AND BINDING INTERACTIONS FOR NATURAL AND SYNTHETIC COMPOUND HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND-BINDING DOMAIN INVERSE AGOSIGNALING PROTEIN
Ref.: STRUCTURAL STATES OF ROR GAMMA T: X-RAY ELUCIDATION MOLECULAR MECHANISMS AND BINDING INTERACTIONS FOR N AND SYNTHETIC COMPOUNDS. CHEMMEDCHEM V. 12 1014 2017
Members (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 6VQF - R7V C30 H29 F8 N O5 S C[C@H]1C[C....
2 6XAE - Z7F C33 H32 Cl F2 N O6 S c1cc(c(c(c....
3 6W9I - Z7D C24 H23 F O3 S c1ccc(cc1)....
4 7JH2 - VBG C34 H30 F8 N4 O5 S CC(=O)N1CC....
5 6NWT - L7P C26 H24 F7 N3 O c1cc(ccc1C....
6 4YMQ Kd = 1.6 uM ZBD C25 H29 F6 N3 O5 S C[C@H](CCO....
7 4WLB ic50 = 0.18 uM 3QQ C22 H31 F N4 O4 S2 CC(C)CN(Cc....
8 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
9 4QM0 - 39K C23 H27 N O4 S3 CC(C)CN(Cc....
10 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
11 6SAL ic50 = 0.264 uM L3E C22 H13 Cl F3 N3 O3 c1cc(c(c(c....
12 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
13 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
14 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
15 6J1L - B6L C25 H20 F7 N O4 S CCS(=O)(=O....
16 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
17 6O3Z - LKY C27 H31 F N4 O2 Cc1c(cc(cc....
18 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
19 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
20 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
21 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
22 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
23 5C4S ic50 = 3.8 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
24 6XFV - V27 C28 H30 F6 N2 O3 CC(=O)N1CC....
25 6Q7H ic50 = 21 nM HL8 C19 H13 Cl3 F3 N3 O3 Cc1c(nc(n1....
26 6Q2W - HBW C26 H22 Cl2 F3 N5 O4 S CNC(=O)[C@....
27 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
28 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
29 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
30 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
31 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
32 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
33 6Q6M ic50 = 128 nM HJW C17 H18 Cl N O3 S CCOC(=O)[C....
34 7JTM - VK7 C30 H26 F8 N2 O5 S c1cc(ccc1F....
35 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
36 6W9H - TKJ C29 H30 F N O6 S2 c1ccc(cc1)....
37 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
38 5C4T ic50 = 21.8 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
39 6Q7A ic50 = 29 nM HKZ C21 H16 Cl2 N2 O Cc1c(nc(n1....
40 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
41 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
42 6O98 - L8A C26 H26 F7 N3 O5 S CC(=O)N1CC....
43 6NWS - L77 C22 H15 Cl F4 N2 O3 S c1cc(cc(c1....
44 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
45 5C4U ic50 = 1.9 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
46 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
47 6TLM ic50 = 425 nM MJE C20 H12 Cl2 N2 O3 S Cc1cc2c(s1....
48 6E3G ic50 = 44 nM HOJ C26 H27 N3 O5 CC(=O)N1CC....
70% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 6VQF - R7V C30 H29 F8 N O5 S C[C@H]1C[C....
2 6XAE - Z7F C33 H32 Cl F2 N O6 S c1cc(c(c(c....
3 6W9I - Z7D C24 H23 F O3 S c1ccc(cc1)....
4 7JH2 - VBG C34 H30 F8 N4 O5 S CC(=O)N1CC....
5 6NWT - L7P C26 H24 F7 N3 O c1cc(ccc1C....
6 4YMQ Kd = 1.6 uM ZBD C25 H29 F6 N3 O5 S C[C@H](CCO....
7 4WLB ic50 = 0.18 uM 3QQ C22 H31 F N4 O4 S2 CC(C)CN(Cc....
8 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
9 4QM0 - 39K C23 H27 N O4 S3 CC(C)CN(Cc....
10 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
11 6SAL ic50 = 0.264 uM L3E C22 H13 Cl F3 N3 O3 c1cc(c(c(c....
12 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
13 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
14 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
15 6J1L - B6L C25 H20 F7 N O4 S CCS(=O)(=O....
16 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
17 6O3Z - LKY C27 H31 F N4 O2 Cc1c(cc(cc....
18 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
19 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
20 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
21 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
22 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
23 5C4S ic50 = 3.8 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
24 6XFV - V27 C28 H30 F6 N2 O3 CC(=O)N1CC....
25 6Q7H ic50 = 21 nM HL8 C19 H13 Cl3 F3 N3 O3 Cc1c(nc(n1....
26 6Q2W - HBW C26 H22 Cl2 F3 N5 O4 S CNC(=O)[C@....
27 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
28 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
29 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
30 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
31 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
32 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
33 6Q6M ic50 = 128 nM HJW C17 H18 Cl N O3 S CCOC(=O)[C....
34 7JTM - VK7 C30 H26 F8 N2 O5 S c1cc(ccc1F....
35 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
36 6W9H - TKJ C29 H30 F N O6 S2 c1ccc(cc1)....
37 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
38 5C4T ic50 = 21.8 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
39 6Q7A ic50 = 29 nM HKZ C21 H16 Cl2 N2 O Cc1c(nc(n1....
40 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
41 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
42 6O98 - L8A C26 H26 F7 N3 O5 S CC(=O)N1CC....
43 6NWS - L77 C22 H15 Cl F4 N2 O3 S c1cc(cc(c1....
44 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
45 5C4U ic50 = 1.9 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
46 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
47 6TLM ic50 = 425 nM MJE C20 H12 Cl2 N2 O3 S Cc1cc2c(s1....
48 6E3G ic50 = 44 nM HOJ C26 H27 N3 O5 CC(=O)N1CC....
49 1NQ7 Ki = 0.16 uM ARL C23 H32 O2 CC(=C/C(=O....
50 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
51 5C4O ic50 = 6.1 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
52 5YP6 ic50 > 0.0000316 M 4CX C28 H27 F3 N2 O3 S CCS(=O)(=O....
53 6Q6O ic50 = 29 nM HKE C17 H17 Cl2 N O4 C[C@@H](C(....
50% Homology Family (165)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6DGL - GEV C23 H18 N2 O4 S Cc1c(nc(o1....
2 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
3 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
4 6T9C - MX8 C18 H28 N2 O4 CCCCCCOc1c....
5 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
6 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
7 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
8 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
9 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
10 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
11 6MD4 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
12 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
13 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
14 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
15 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
16 6MD1 - OLA C18 H34 O2 CCCCCCCCC=....
17 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
18 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
19 6QJ5 Kd = 30.1 nM H8R C20 H31 N O4 CCCCCCCCOc....
20 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
21 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
22 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
23 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
24 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
25 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
26 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
27 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
28 6ZLY Kd = 94 nM QMH C18 H27 N O4 CCCCCCOc1c....
29 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
30 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
31 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
32 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
33 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
34 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
35 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
36 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
37 6D3E - FT7 C27 H26 F2 N2 O CC[C@H](c1....
38 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
39 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
40 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
41 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
42 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
43 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
44 6MD2 - ACD C20 H32 O2 CCCCCC=C/C....
45 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
46 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
47 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
48 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
49 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
50 6DGR - GDY C16 H13 N O3 S2 c1cc(sc1)C....
51 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
52 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
53 6L89 Ki = 2.64 uM E7C C24 H24 O7 CC(=CCc1cc....
54 6MCZ - ACD C20 H32 O2 CCCCCC=C/C....
55 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
56 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
57 6MD0 - OLA C18 H34 O2 CCCCCCCCC=....
58 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
59 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
60 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
61 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
62 6E5A - HV4 C13 H9 N O2 S2 C#CCOc1ccc....
63 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
64 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
65 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
66 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
67 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
68 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
69 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
70 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
71 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
72 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
73 6FZG - EDK C30 H29 N3 O4 CN(CCOc1cc....
74 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
75 6DHA Kd = 708 nM GFV C19 H20 N2 O4 S C[C@@H](c1....
76 6DGQ - GBV C20 H26 N2 O4 S3 c1cc(ccc1C....
77 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
78 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
79 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
80 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
81 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
82 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
83 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
84 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
85 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
86 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
87 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
88 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
89 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
90 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
91 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
92 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
93 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
94 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
95 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
96 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
97 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
98 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
99 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
100 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
101 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
102 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
103 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
104 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
105 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
106 5XMX - 89L C26 H27 N O5 C/C(=CCOc1....
107 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
108 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
109 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
110 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
111 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
112 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
113 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
114 5ZXI - 9LU C27 H28 N2 O4 Cc1cnc(n1C....
115 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
116 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
117 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
118 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
119 3PEQ ic50 = 31.6 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
120 6O98 - L8A C26 H26 F7 N3 O5 S CC(=O)N1CC....
121 6NWS - L77 C22 H15 Cl F4 N2 O3 S c1cc(cc(c1....
122 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
123 5C4U ic50 = 1.9 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
124 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
125 6TLM ic50 = 425 nM MJE C20 H12 Cl2 N2 O3 S Cc1cc2c(s1....
126 6E3G ic50 = 44 nM HOJ C26 H27 N3 O5 CC(=O)N1CC....
127 6LX5 - C5F C13 H14 Cl2 O3 CC(C)(C(=O....
128 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
129 6LX8 - OLA C18 H34 O2 CCCCCCCCC=....
130 6KB4 - P7F C28 H30 N2 O6 CC[C@H](C(....
131 6LX6 - PLM C16 H32 O2 CCCCCCCCCC....
132 6KB0 - ITY C20 H24 O2 CCCCCC#CCC....
133 6LXC - EWR C25 H29 N O4 S CCO[C@@H](....
134 6LXA - EPA C20 H30 O2 CCC=C/CC=C....
135 6KB2 - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
136 6KAZ - P7F C28 H30 N2 O6 CC[C@H](C(....
137 6KBA - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
138 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
139 6KB5 - ITY C20 H24 O2 CCCCCC#CCC....
140 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
141 6KB1 - T4T C16 H32 O2 S CCCCCCCCCC....
142 6LX4 - F5A C17 H15 Cl O4 CC(C)(C(=O....
143 6KB8 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
144 6KAX - PLM C16 H32 O2 CCCCCCCCCC....
145 6LXB - EWR C25 H29 N O4 S CCO[C@@H](....
146 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
147 6KB7 - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
148 6KB3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
149 6LX7 - STE C18 H36 O2 CCCCCCCCCC....
150 6KAY - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
151 6KB6 - T4T C16 H32 O2 S CCCCCCCCCC....
152 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
153 6LX9 - ACD C20 H32 O2 CCCCCC=C/C....
154 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
155 6KB9 - P7F C28 H30 N2 O6 CC[C@H](C(....
156 4X1F Kd = 10.8 nM 3WF C20 H24 O2 C[C@]12CC[....
157 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
158 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
159 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
160 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
161 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
162 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
163 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
164 5YSY - 90L C29 H48 O4 C[C@H](CCC....
165 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: L77; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 L77 1 1
2 76E 0.537736 0.782051
Similar Ligands (3D)
Ligand no: 1; Ligand: L77; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NTP; Ligand: 98E; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5ntp.bio1) has 82 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 1NU4 MLA None
3 1NU4 MLA None
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