Receptor
PDB id Resolution Class Description Source Keywords
5K13 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE RAR ALPHA LIGAND-BINDING DOMAIN IN WITH AN ANTAGONIST HOMO SAPIENS NHR LIGAND-BINDING DOMAIN ANTAGONIST TRANSCRIPTION
Ref.: IDENTIFICATION OF POTENT AND SELECTIVE RETINOIC ACI RECEPTOR GAMMA (RAR GAMMA ) ANTAGONISTS FOR THE TRE OSTEOARTHRITIS PAIN USING STRUCTURE BASED DRUG DESI BIOORG.MED.CHEM.LETT. V. 26 3274 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6Q7 A:501;
Valid;
none;
Ki = 1.8 nM
474.571 C27 H26 N2 O4 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5K13 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE RAR ALPHA LIGAND-BINDING DOMAIN IN WITH AN ANTAGONIST HOMO SAPIENS NHR LIGAND-BINDING DOMAIN ANTAGONIST TRANSCRIPTION
Ref.: IDENTIFICATION OF POTENT AND SELECTIVE RETINOIC ACI RECEPTOR GAMMA (RAR GAMMA ) ANTAGONISTS FOR THE TRE OSTEOARTHRITIS PAIN USING STRUCTURE BASED DRUG DESI BIOORG.MED.CHEM.LETT. V. 26 3274 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
2 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
3 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
4 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
5 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
6 3LBD - REA C20 H28 O2 CC1=C(C(CC....
7 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
8 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
9 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
10 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
11 2LBD - REA C20 H28 O2 CC1=C(C(CC....
12 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
50% Homology Family (131)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3ILZ - B72 C20 H24 O4 Cc1cc(cc(c....
2 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
3 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
4 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
5 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
6 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
7 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
8 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
9 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
10 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
11 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
12 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
13 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
14 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
15 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
16 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
17 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
18 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
19 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
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 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
25 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
26 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
27 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
28 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
29 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
30 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
31 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
32 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
33 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
34 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
35 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
36 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
37 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
38 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
39 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
40 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
41 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
42 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
43 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
44 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
45 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
46 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
47 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
48 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
49 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
50 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
51 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
52 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
53 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
54 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
55 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
56 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
57 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
58 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
59 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
60 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
61 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
62 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
63 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
64 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
65 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
66 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
67 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
68 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
69 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
70 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
71 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
72 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
73 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
74 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
75 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
76 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
77 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
78 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
79 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
80 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
81 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
82 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
83 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
84 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
85 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
86 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
87 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
88 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
89 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
90 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
91 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
92 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
93 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
94 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
95 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
96 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
97 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
98 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
99 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
100 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
101 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
102 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
103 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
104 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
105 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
106 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
107 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
108 2PIN - LEG C15 H20 O CCCCCCc1cc....
109 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
110 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
111 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
112 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
113 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
114 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
115 3CS4 - COV C28 H44 O4 C[C@]12CCC....
116 1S19 - MC9 C27 H40 O3 C[C@H](C=C....
117 3M7R - VDX C27 H44 O3 C[C@H](CCC....
118 3A40 - 23R C29 H46 O4 C[C@H]1[C@....
119 3TKC - FMV C28 H40 O4 C[C@H](c1c....
120 4ITE - TEY C30 H48 N4 O3 C[C@H](CCC....
121 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
122 1M13 Kd = 27 nM HYF C35 H52 O4 CC(C)C(=O)....
123 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
124 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
125 1UPV - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
126 3KFC ic50 = 2.8 nM 61X C23 H16 F3 N O3 S CS(=O)(=O)....
127 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
128 2LBD - REA C20 H28 O2 CC1=C(C(CC....
129 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
130 5GID Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
131 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6Q7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6Q7 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5K13; Ligand: 6Q7; Similar sites found: 77
This union binding pocket(no: 1) in the query (biounit: 5k13.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01295 0.42016 None
2 5DCH 1YO 0.02008 0.41143 None
3 4UY1 TJM 0.01575 0.40189 1.52672
4 2WTN FER 0.006112 0.43052 1.62602
5 5J32 IPM 0.02491 0.40593 1.62602
6 2WKQ FMN 0.004262 0.41319 2.43902
7 5AHS SIN 0.02433 0.40561 2.43902
8 4ORM ORO 0.03403 0.40372 2.43902
9 4ORM FMN 0.03403 0.40372 2.43902
10 4ORM 2V6 0.03403 0.40372 2.43902
11 3KP6 SAL 0.02586 0.41547 2.64901
12 1A05 IPM 0.018 0.41411 2.84553
13 3KYQ DPV 0.02962 0.40006 3.01508
14 3GUZ PAF 0.02154 0.40562 3.40909
15 5UC9 MYR 0.0223 0.40788 3.53982
16 4MRP GSH 0.01763 0.40752 3.65854
17 1PNF NDG NAG 0.02442 0.40214 4.06504
18 4UCC ZKW 0.043 0.4082 4.29185
19 2JAP J01 0.01309 0.41393 4.47154
20 4ZS4 ATP 0.007342 0.4029 4.47154
21 1N9L FMN 0.007002 0.40379 4.58716
22 3HP9 CF1 0.00635 0.44288 5.28455
23 4XCP PLM 0.02296 0.40671 5.29412
24 2V0U FMN 0.005914 0.40699 6.16438
25 5DJU FMN 0.00649 0.40191 6.2069
26 1L0I PSR 0.02581 0.41013 6.41026
27 5CX6 CDP 0.01717 0.41608 6.50407
28 5CX8 TG6 0.02265 0.41192 6.50407
29 2Z6C FMN 0.004244 0.41327 6.97674
30 1XZ3 ICF 0.02227 0.41911 8.04598
31 3G08 FEE 0.01501 0.41464 8.08081
32 5L2J 70E 0.02156 0.41443 8.16327
33 3HY2 ATP 0.02398 0.40068 10.9091
34 4WUJ FMN 0.007769 0.40183 14.2857
35 3BQD DAY 0.00003399 0.49387 15.4472
36 5EFW FMN 0.002946 0.42016 20
37 4ETZ C2E 0.02454 0.40017 21.9512
38 2A3I C0R 0.00001194 0.51281 23.9837
39 5HCV 60R 0.0001439 0.47234 23.9837
40 1OW4 2AN 0.01601 0.40542 25.5814
41 3GYT DL4 0.0007896 0.42415 28.2787
42 4QJR PIZ 0.0018 0.40333 33.8776
43 1YMT DR9 0.001911 0.43097 34.1463
44 1ZDT PEF 0.0009407 0.40949 34.4398
45 1YP0 PEF 0.002136 0.41336 35.1464
46 1PZL MYR 0.0006308 0.4537 35.865
47 2BJ4 OHT 0.00003073 0.50086 36.5854
48 3FS1 MYR 0.000607 0.42102 36.9565
49 1YYE 196 0.000006898 0.49212 38.2114
50 1YOK P6L 0.0002199 0.48191 38.2114
51 1YUC EPH 0.003393 0.41565 38.2114
52 5UNJ RJW 0.001653 0.43937 38.3673
53 1NRL SRL 0.00446 0.40886 38.6179
54 1U3R 338 0.00002272 0.51777 39.0042
55 3ET1 ET1 0.002364 0.40782 39.4309
56 1G2N EPH 0.002863 0.40255 39.4309
57 3BEJ MUF 0.0003423 0.44505 39.4958
58 3UUD EST 0.000002021 0.57906 39.8374
59 3UU7 2OH 0.00004705 0.54393 39.8374
60 3UUA 0CZ 0.00006576 0.5218 39.8374
61 2QA8 GEN 0.000001702 0.51277 39.8374
62 2QZO KN1 0.00002591 0.50949 39.8374
63 3DCT 064 0.0001763 0.44277 40
64 2QE4 JJ3 0.00006229 0.52321 40.6504
65 1FBY REA 0.00005006 0.47053 41.0042
66 5ICK FEZ 0.0008093 0.44456 41.048
67 3RUU 37G 0.00008611 0.43604 41.048
68 3G9E RO7 0.001534 0.44206 41.0569
69 2PRG BRL 0.001173 0.44173 41.0569
70 3ET3 ET1 0.001566 0.41971 41.0569
71 3T03 3T0 0.001155 0.40728 41.0569
72 1FM9 9CR 0.0000391 0.49641 41.1765
73 4M8E 29V 0.000115 0.46457 42.4242
74 4POJ 2VP 0.0001177 0.45719 42.4242
75 3H0A 9RA 0.00008801 0.46641 42.5439
76 3H0A D30 0.007956 0.40287 42.5439
77 4DK7 0KS 0.0001081 0.48254 45.5285
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