Receptor
PDB id Resolution Class Description Source Keywords
3ET3 1.95 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF PPARGAMMA WITH 3-[5-METHOXY-1-(4-METHOXY- BENZENESULFONYL)-1H-INDOL-3-YL]-PROPIONIC ACID HOMO SAPIENS PPAR PPARG PPARGAMMA DRUG DISCOVERY DIABETES ADIPONECTIN METABOLIC DISEASE FRAGMENT-BASED DRUG DISCOVERY SCAFFOLD-BASED DRUG DISCOVERY ACTIVATOR ALTERNATIVE SPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDING METAL-BINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PROTO-ONCOGENETRANSFERASE UBL CONJUGATION
Ref.: SCAFFOLD-BASED DISCOVERY OF INDEGLITAZAR, A PPAR PAN-ACTIVE ANTI-DIABETIC AGENT PROC.NATL.ACAD.SCI.USA V. 106 262 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ET1 A:1;
Valid;
none;
submit data
389.422 C19 H19 N O6 S COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ET3 1.95 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF PPARGAMMA WITH 3-[5-METHOXY-1-(4-METHOXY- BENZENESULFONYL)-1H-INDOL-3-YL]-PROPIONIC ACID HOMO SAPIENS PPAR PPARG PPARGAMMA DRUG DISCOVERY DIABETES ADIPONECTIN METABOLIC DISEASE FRAGMENT-BASED DRUG DISCOVERY SCAFFOLD-BASED DRUG DISCOVERY ACTIVATOR ALTERNATIVE SPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDING METAL-BINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT PROTO-ONCOGENETRANSFERASE UBL CONJUGATION
Ref.: SCAFFOLD-BASED DISCOVERY OF INDEGLITAZAR, A PPAR PAN-ACTIVE ANTI-DIABETIC AGENT PROC.NATL.ACAD.SCI.USA V. 106 262 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3G8I ic50 = 0.038 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 3FEI ic50 = 0.02 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
3 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
4 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
5 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
6 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
7 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
8 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
9 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
10 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
11 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
12 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3G8I ic50 = 0.038 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 3FEI ic50 = 0.02 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
3 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
4 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
5 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
6 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
7 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
8 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
9 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
10 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
11 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
12 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ET1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ET1 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ET3; Ligand: ET1; Similar sites found: 116
This union binding pocket(no: 1) in the query (biounit: 3et3.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KYQ DPV 0.01338 0.41624 None
2 2ALG DAO 0.0177 0.41187 None
3 3S0E EOL 0.01163 0.40269 None
4 3Q8G PEE 0.02847 0.40422 2.05479
5 3G5K BB2 0.01088 0.4004 2.18579
6 4MRP GSH 0.007861 0.4388 2.39726
7 3SQP 3J8 0.009855 0.42714 2.39726
8 3HP9 CF1 0.01789 0.41507 2.39726
9 3B6C SDN 0.009137 0.42474 2.5641
10 2XN5 FUN 0.008942 0.41606 2.73973
11 3P3Z P3Z 0.01162 0.41286 2.73973
12 5VRH OLB 0.02854 0.40259 2.73973
13 4OR7 25U 0.01343 0.40745 3.0303
14 4WGF HX2 0.006908 0.4259 3.41463
15 3TDC 0EU 0.01725 0.44251 3.42466
16 2VDY HCY 0.02458 0.40546 3.42466
17 5DCH 1YO 0.0159 0.41434 3.64583
18 5CHR 4NC 0.003066 0.45243 3.64964
19 1Q1Y BB2 0.005168 0.41901 3.66492
20 4QEK GLC 0.01318 0.41009 3.76712
21 1LQY BB2 0.008227 0.40236 3.80435
22 4V3I ASP LEU THR ARG PRO 0.02409 0.4091 3.89105
23 1XZ3 ICF 0.009136 0.42528 4.02299
24 3G08 FEE 0.0218 0.40977 4.0404
25 1EYQ NAR 0.008968 0.42042 4.05405
26 5AHS COA 0.01184 0.40231 4.10959
27 1I0B PEL 0.0203 0.4121 4.79452
28 1U25 IHS 0.04039 0.40266 4.79452
29 2QJY UQ2 0.02677 0.40072 4.81283
30 3G58 988 0.002662 0.44162 5.13699
31 2JHP GUN 0.01651 0.408 5.13699
32 4Q86 AMP 0.01197 0.40211 5.13699
33 5FBN 5WF 0.009044 0.41118 5.16605
34 4JX1 CAH 0.01001 0.43353 5.30973
35 5U9J GER 0.01894 0.40418 5.32544
36 2Z77 NCA 0.01479 0.414 5.7554
37 4L77 CNL 0.003401 0.4467 6.16438
38 2Q2Y MKR 0.01759 0.40236 6.16438
39 2Q2Y ADP 0.01847 0.40236 6.16438
40 5V4R MGT 0.0008373 0.49647 6.17284
41 5UC9 MYR 0.01803 0.41284 6.19469
42 4XCP PLM 0.03063 0.40056 6.47059
43 1TV5 N8E 0.01056 0.43409 6.50685
44 5UGW GSH 0.007215 0.44051 6.85714
45 1XMY ROL 0.003379 0.44155 7.19178
46 1XM4 PIL 0.007043 0.41682 7.19178
47 1XMU ROF 0.009045 0.40775 7.19178
48 1YYE 196 0.00008251 0.45278 7.46269
49 5G5W R8C 0.00000614 0.47898 7.5
50 1NHZ 486 0.0001624 0.4679 7.5
51 3E3U NVC 0.009045 0.40775 7.61421
52 5L7G 6QE 0.00006305 0.48979 7.87671
53 4UDB CV7 0.00006623 0.45464 7.87671
54 3G3N TC8 0.02541 0.41189 7.87671
55 2XEM SSV 0.01144 0.41085 8
56 5U98 1KX 0.0254 0.40932 8.08081
57 4LSJ LSJ 0.00009594 0.47983 8.13953
58 5L2J 70E 0.01645 0.42288 8.16327
59 5L2J 6UL 0.01826 0.41946 8.16327
60 5HCV 60R 0.00008704 0.47936 8.17121
61 1M2Z DEX 0.0001 0.47681 8.17121
62 1M2Z BOG 0.005768 0.45214 8.17121
63 4P6X HCY 0.000126 0.47256 8.23529
64 3BQD DAY 0.0001789 0.46832 8.23529
65 1U3R 338 0.00006364 0.49561 8.29876
66 2A3I C0R 0.0001932 0.45719 8.3004
67 4J26 EST 0.0001178 0.50086 8.33333
68 4P6W MOF 0.0003251 0.4412 8.33333
69 4J24 EST 0.0001441 0.43799 8.33333
70 2GBB CIT 0.0185 0.40899 8.33333
71 3RY9 1CA 0.00004442 0.5025 8.4
72 5LWY OLB 0.01323 0.40008 8.41121
73 1SR7 MOF 0.00003107 0.51838 8.49421
74 4OAR 2S0 0.0002028 0.46383 8.52713
75 3E8T UQ8 0.0205 0.41175 9.54545
76 2Q1H AS4 0.00008746 0.48427 9.6
77 4E2J MOF 0.00004013 0.47626 9.6
78 3GN8 DEX 0.00008528 0.47973 9.63855
79 5UFS 1TA 0.00007749 0.46553 9.67742
80 3KO0 TFP 0.005711 0.4412 9.90099
81 1GEG GLC 0.02714 0.40862 10.1562
82 2CB8 MYA 0.02227 0.40882 10.3448
83 1XVB 3BR 0.00288 0.43996 10.9589
84 3SE5 ANP 0.003045 0.42543 10.9756
85 5MES 7LT 0.005246 0.42288 11.1111
86 4MA7 P2Z 0.02602 0.41539 11.4035
87 1OW4 2AN 0.01127 0.40712 11.6279
88 1T0S BML 0.02691 0.40161 11.6279
89 4Q0K GA3 0.01081 0.40416 11.7284
90 2VWA PTY 0.01232 0.42348 12.8713
91 2A1L PCW 0.02406 0.40069 25
92 4ZGM 32M 0.009673 0.43839 25.8065
93 3LXI CAM 0.01405 0.41596 27.3973
94 5MWE TCE 0.003134 0.44851 28.5714
95 3V49 PK0 0.0002876 0.46544 29.3233
96 5OCA 9QZ 0.0008942 0.49486 31.25
97 3AQT RCO 0.004897 0.44347 31.25
98 5XNA SHV 0.007214 0.43169 31.25
99 1M13 HYF 0.00007581 0.50116 34.2466
100 2R40 20E 0.00175 0.40186 35.3383
101 4DK7 0KS 0.0001786 0.47088 36.0324
102 3KFC 61X 0.00005433 0.41908 36.7589
103 3VRV YSD 0.0001481 0.50735 37.6384
104 3DCT 064 0.00003465 0.46383 39.5745
105 3FAL REA 0.0003388 0.47369 39.8496
106 3FAL LO2 0.0001347 0.41666 39.8496
107 3L0E G58 0.0001421 0.43141 40.3162
108 3OKI OKI 0.005028 0.40482 40.3433
109 5IXK 6EW 0.004129 0.40845 40.3509
110 5NTW 98N 0.000348 0.41066 40.4669
111 5ICK FEZ 0.0002368 0.46559 40.6114
112 3RUU 37G 0.00004343 0.44121 40.6114
113 5GIC DLC 0.004772 0.41852 40.8
114 5K13 6Q7 0.001566 0.41971 41.0569
115 4S15 4D8 0.00264 0.41174 41.7969
116 4ZOM 4Q3 0.0007274 0.49201 42.2222
117 2Z7I 742 0.01304 0.4284 50
118 2XMY CDK 0.03497 0.40509 50
119 3R9V DXC 0.0282 0.40271 50
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