Receptor
PDB id Resolution Class Description Source Keywords
4Y29 1.98 Å NON-ENZYME: TRANSCRIPT_TRANSLATE IDENTIFICATION OF A NOVEL PPARG LIGAND THAT REGULATES METABO HOMO SAPIENS AF-2 HELIX LIGAND BINDING POCKET THREE-LAYER HELICAL SANDWTRANSCRIPTION REGULATOR PPARG NR1C3 PEROXISOME PROLIFERATACTIVATED RECEPTOR GAMMA NHR NUCLEAR RECEPTOR COACTIVATOTRANSCRIPTION FACTOR DNA BINDING PROTEIN-TRANSCRIPTION COM
Ref.: SELECTIVE TARGETING OF PPAR GAMMA BY THE NATURAL PR CHELERYTHRINE WITH A UNIQUE BINDING MODE AND IMPROV ANTIDIABETIC POTENCY. SCI REP V. 5 12222 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS SER LEU LEU GLN GLN LEU LEU THR GLU B:1432;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
1157.4 n/a O=C(N...
CTI A:501;
Valid;
none;
ic50 = 566 nM
348.372 C21 H18 N O4 C[n+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P4Y 2.25 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN PPAR-GAMMA-LIGAND BINDING DOMAIN COMPLEXED WITH AN INDOLE-BASED MODULATOR HOMO SAPIENS NUCLEAR RECEPTOR LIGAND BINDING DOMAIN LBD ALPHA HELIX SANDWICH PPAR-HOMODIMER SPPARGM PARTIAL AGONIST TRANSCRIPTION
Ref.: THE DIFFERENTIAL INTERACTIONS OF PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR GAMMA LIGANDS WITH TYR473 IS A PHYSICAL BASIS FOR THEIR UNIQUE BIOLOGICAL ACTIVITIES. MOL.PHARMACOL. V. 73 62 2008
Members (81)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 309 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 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
5 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
6 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
7 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
8 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
9 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
10 6MD4 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
11 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
12 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
13 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
14 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
15 6MD1 - OLA C18 H34 O2 CCCCCCCCC=....
16 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
17 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
18 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
19 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
20 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
21 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
22 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
23 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
24 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
25 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
26 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
27 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
28 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
29 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
30 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
31 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
32 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
33 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
34 6D3E - FT7 C27 H26 F2 N2 O CC[C@H](c1....
35 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
36 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
37 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
38 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
39 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
40 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
41 6MD2 - ACD C20 H32 O2 CCCCCC=C/C....
42 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
43 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
44 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
45 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
46 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
47 6DGR - GDY C16 H13 N O3 S2 c1cc(sc1)C....
48 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
49 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
50 6MCZ - ACD C20 H32 O2 CCCCCC=C/C....
51 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
52 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
53 6MD0 - OLA C18 H34 O2 CCCCCCCCC=....
54 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
55 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
56 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
57 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
58 6E5A - HV4 C13 H9 N O2 S2 C#CCOc1ccc....
59 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
60 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
61 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
62 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
63 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
64 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
65 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
66 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
67 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
68 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
69 6FZG - EDK C30 H29 N3 O4 CN(CCOc1cc....
70 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
71 6DHA Kd = 708 nM GFV C19 H20 N2 O4 S C[C@@H](c1....
72 6DGQ - GBV C20 H26 N2 O4 S3 c1cc(ccc1C....
73 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
74 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
75 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
76 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
77 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
78 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
79 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
80 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
81 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
70% Homology Family (117)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 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 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
5 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
6 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
7 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
8 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
9 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
10 6MD4 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
11 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
12 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
13 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
14 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
15 6MD1 - OLA C18 H34 O2 CCCCCCCCC=....
16 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
17 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
18 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
19 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
20 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
21 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
22 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
23 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
24 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
25 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
26 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
27 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
28 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
29 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
30 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
31 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
32 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
33 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
34 6D3E - FT7 C27 H26 F2 N2 O CC[C@H](c1....
35 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
36 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
37 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
38 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
39 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
40 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
41 6MD2 - ACD C20 H32 O2 CCCCCC=C/C....
42 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
43 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
44 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
45 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
46 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
47 6DGR - GDY C16 H13 N O3 S2 c1cc(sc1)C....
48 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
49 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
50 6MCZ - ACD C20 H32 O2 CCCCCC=C/C....
51 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
52 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
53 6MD0 - OLA C18 H34 O2 CCCCCCCCC=....
54 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
55 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
56 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
57 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
58 6E5A - HV4 C13 H9 N O2 S2 C#CCOc1ccc....
59 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
60 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
61 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
62 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
63 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
64 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
65 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
66 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
67 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
68 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
69 6FZG - EDK C30 H29 N3 O4 CN(CCOc1cc....
70 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
71 6DHA Kd = 708 nM GFV C19 H20 N2 O4 S C[C@@H](c1....
72 6DGQ - GBV C20 H26 N2 O4 S3 c1cc(ccc1C....
73 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
74 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
75 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
76 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
77 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
78 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
79 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
80 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
81 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
82 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
83 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
84 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
85 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
86 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
87 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
88 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
89 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
90 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
91 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
92 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
93 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
94 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
95 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
96 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
97 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
98 5XMX - 89L C26 H27 N O5 C/C(=CCOc1....
99 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
100 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
101 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
102 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
103 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
104 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
105 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
106 5ZXI - 9LU C27 H28 N2 O4 Cc1cnc(n1C....
107 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
108 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
109 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
110 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
111 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
112 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
113 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
114 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
115 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
116 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
117 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
50% Homology Family (137)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 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 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
5 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
6 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
7 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
8 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
9 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
10 6MD4 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
11 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
12 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
13 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
14 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
15 6MD1 - OLA C18 H34 O2 CCCCCCCCC=....
16 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
17 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
18 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
19 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
20 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
21 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
22 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
23 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
24 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
25 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
26 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
27 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
28 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
29 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
30 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
31 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
32 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
33 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
34 6D3E - FT7 C27 H26 F2 N2 O CC[C@H](c1....
35 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
36 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
37 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
38 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
39 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
40 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
41 6MD2 - ACD C20 H32 O2 CCCCCC=C/C....
42 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
43 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
44 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
45 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
46 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
47 6DGR - GDY C16 H13 N O3 S2 c1cc(sc1)C....
48 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
49 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
50 6MCZ - ACD C20 H32 O2 CCCCCC=C/C....
51 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
52 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
53 6MD0 - OLA C18 H34 O2 CCCCCCCCC=....
54 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
55 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
56 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
57 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
58 6E5A - HV4 C13 H9 N O2 S2 C#CCOc1ccc....
59 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
60 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
61 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
62 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
63 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
64 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
65 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
66 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
67 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
68 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
69 6FZG - EDK C30 H29 N3 O4 CN(CCOc1cc....
70 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
71 6DHA Kd = 708 nM GFV C19 H20 N2 O4 S C[C@@H](c1....
72 6DGQ - GBV C20 H26 N2 O4 S3 c1cc(ccc1C....
73 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
74 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
75 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
76 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
77 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
78 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
79 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
80 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
81 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
82 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
83 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
84 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
85 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
86 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
87 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
88 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
89 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
90 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
91 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
92 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
93 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
94 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
95 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
96 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
97 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
98 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
99 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
100 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
101 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
102 5XMX - 89L C26 H27 N O5 C/C(=CCOc1....
103 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
104 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
105 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
106 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
107 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
108 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
109 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
110 5ZXI - 9LU C27 H28 N2 O4 Cc1cnc(n1C....
111 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
112 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
113 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
114 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
115 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
116 6O98 - L8A C26 H26 F7 N3 O5 S CC(=O)N1CC....
117 6NWS - L77 C22 H15 Cl F4 N2 O3 S c1cc(cc(c1....
118 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
119 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
120 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
121 6E3G ic50 = 44 nM HOJ C26 H27 N3 O5 CC(=O)N1CC....
122 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
123 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
124 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
125 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
126 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
127 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
128 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
129 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
130 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
131 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
132 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
133 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
134 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
135 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
136 5YSY - 90L C29 H48 O4 C[C@H](CCC....
137 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LYS SER LEU LEU GLN GLN LEU LEU THR GLU; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 1 1
2 LYS LEU VAL GLN LEU LEU THR THR THR 0.656566 0.958333
3 SER LEU SER GLN SER LEU SER GLN SER 0.530612 0.895833
4 PHE LEU SER THR LYS 0.527273 0.882353
5 LYS THR LYS LEU LEU 0.51 0.9375
6 ASN LEU LEU GLN LYS LYS 0.509615 0.836735
7 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.495935 0.810345
8 ASN SER THR LEU GLN 0.495146 0.877551
9 SER LEU LEU LYS LYS LEU LEU ASP 0.49505 0.979167
10 ACE ASP LEU GLN THR SER ILE 0.490909 0.88
11 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.487179 0.851852
12 ACE GLN LEU VAL THR SER LEU 0.485714 0.897959
13 ACE VAL LYS GLU SER LEU VAL 0.481481 0.9375
14 LEU ALA SER LEU GLU SER GLN SER 0.481132 0.916667
15 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.47619 0.836735
16 SER LEU LYS ILE ASP ASN GLU ASP 0.47541 0.901961
17 GLU ALA THR GLN LEU MET ASN 0.474138 0.807692
18 ALA LYS ALA SER GLN ALA ALA 0.471698 0.875
19 CYS THR GLU LEU LYS LEU SER ASP TYR 0.469231 0.854545
20 THR LYS ASN TYR LYS GLN THR SER VAL 0.46875 0.854545
21 LYS SER HIS GLN GLU 0.461538 0.724138
22 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.459016 0.921569
23 ALA THR LYS ILE ASP ASN LEU ASP 0.458333 0.901961
24 ALA ARG THR LYS GLN THR ALA ARG LYS 0.458333 0.814815
25 LEU LYS THR LYS LEU LEU 0.457143 0.9375
26 TYR GLN SER LYS LEU 0.45614 0.851852
27 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.454545 0.630769
28 SER LEU LYS LEU MET THR THR VAL 0.451327 0.884615
29 SER LEU LYS ILE ASP ASN LEU ASP 0.45 0.901961
30 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.445205 0.703125
31 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.444444 0.87037
32 ALA ARG THR LYS GLN THR ALA ARG 0.442478 0.796296
33 SER ASP LYS ILE ASP ASN LEU ASP 0.441667 0.901961
34 ALA LEU LYS ILE ASP ASN LEU ASP 0.440678 0.843137
35 LYS LEU LEU PHE 0.438095 0.72549
36 LYS GLN THR SER VAL 0.435644 0.895833
37 ASP GLU THR ASN LEU 0.432432 0.82
38 ALA ASP LYS ILE ASP ASN LEU ASP 0.432203 0.843137
39 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.431034 0.901961
40 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.428571 0.821429
41 LYS GLN LYS 0.427083 0.770833
42 ILE LYS LEU GLU THR LYS LYS THR LYS LEU 0.425926 0.94
43 ALA ILE GLU THR ASA 0.424528 0.816327
44 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.421569 0.916667
45 ASP LEU LYS ILE ASP ASN LEU ASP 0.421488 0.843137
46 SER ALA LYS ILE ASP ASN LEU ASP 0.420635 0.901961
47 LYS ALA SER VAL GLY 0.419048 0.916667
48 ALA LYS GLU LYS SER ASP 0.419048 0.916667
49 GLU GLN TYR LYS PHE TYR SER VAL 0.418605 0.821429
50 TYR ASP GLN ILE IL0 ILE GLU 0.418033 0.698113
51 ARG GLU ASP GLN GLU THR ALA VAL 0.417391 0.854167
52 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.417219 0.666667
53 LYS LEU LYS 0.416667 0.833333
54 GLU ALA GLN THR ARG LEU 0.414634 0.814815
55 LYS SER LYS THR CMT GER 0.414634 0.854545
56 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.411765 0.732143
57 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.410448 0.661017
58 LYS SER ALA TPO THR THR VAL MET ASN PRO 0.410256 0.785714
59 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.408163 0.754098
60 SER LEU LYS ILE ASP ASN MET ASP 0.407692 0.836364
61 SER ARG LYS ILE ASP ASN LEU ASP 0.406015 0.824561
62 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.40566 0.916667
63 ALA ARG THR GLU LEU TYR ARG SER LEU 0.404412 0.783333
64 THR ARG ARG GLU THR GLN LEU 0.403361 0.851852
65 PRO VAL LYS ARG ARG LEU ASP LEU GLU 0.40146 0.716667
66 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.4 0.741379
67 LYS SER LYS 0.4 0.854167
68 GLY ASP GLU GLU THR GLY GLU 0.4 0.857143
Ligand no: 2; Ligand: CTI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CTI 1 1
2 SAU 0.583333 0.911111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P4Y; Ligand: C03; 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: 2p4y.bio1) has 67 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2P4Y; Ligand: C03; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2p4y.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
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