Receptor
PDB id Resolution Class Description Source Keywords
4XLD 2.45 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HUMAN PPARG-LBD/ROSIGLITAZONE COMPL OBTAINED BY DRY CO-CRYSTALLIZATION AND IN SITU DIFFRACTION HOMO SAPIENS NUCLEAR RECEPTOR LIGAND SCREENING GENE REGULATION
Ref.: COMBINING `DRY' CO-CRYSTALLIZATION AND IN SITU DIFF TO FACILITATE LIGAND SCREENING BY X-RAY CRYSTALLOGR ACTA CRYSTALLOGR.,SECT.D V. 71 1777 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:501;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
BRL A:502;
Valid;
none;
submit data
357.427 C18 H19 N3 O3 S CN(CC...
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: BRL; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 RGZ 1 1
2 BRL 1 1
3 8LX 0.595506 0.925373
4 8N6 0.5 0.765625
5 P1B 0.5 0.765625
6 GFV 0.466667 0.742424
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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