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Receptor
PDB id Resolution Class Description Source Keywords
2HFP 2 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF PPAR GAMMA WITH N-SULFONYL-2-INDOLE CARBOXAMIDE LIGANDS HOMO SAPIENS PPAR PPARGAMMA LBD TRANSCRIPTION
Ref.: DESIGN AND SYNTHESIS OF NOVEL N-SULFONYL-2-INDOLE CARBOXAMIDES AS POTENT PPAR-GAMMA BINDING AGENTS WITH POTENTIAL APPLICATION TO THE TREATMENT OF OSTEOPOROSIS. BIOORG.MED.CHEM.LETT. V. 16 5659 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NSI A:478;
A:479;
Valid;
Valid;
none;
none;
ic50 = 3 nM
564.575 C30 H23 F3 N2 O4 S COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HFP 2 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF PPAR GAMMA WITH N-SULFONYL-2-INDOLE CARBOXAMIDE LIGANDS HOMO SAPIENS PPAR PPARGAMMA LBD TRANSCRIPTION
Ref.: DESIGN AND SYNTHESIS OF NOVEL N-SULFONYL-2-INDOLE CARBOXAMIDES AS POTENT PPAR-GAMMA BINDING AGENTS WITH POTENTIAL APPLICATION TO THE TREATMENT OF OSTEOPOROSIS. BIOORG.MED.CHEM.LETT. V. 16 5659 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
3 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
4 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
5 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
6 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
7 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
8 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
9 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
10 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
11 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
14 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
15 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
3 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
4 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
5 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
6 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
7 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
8 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
9 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
10 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
11 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
14 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
15 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NSI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NSI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HFP; Ligand: NSI; Similar sites found with APoc: 253
This union binding pocket(no: 1) in the query (biounit: 2hfp.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4V1F BQ1 None
3 4UMJ BFQ None
4 1ZEI CRS None
5 3KYQ DPV None
6 5Y02 HBX None
7 4RJD TFP None
8 5TVI O8N None
9 2QZT PLM None
10 1LNX URI None
11 2BP1 FLC 1.06383
12 5B0I BOG 1.16618
13 5NJI 8Z2 1.41844
14 5ZKC 3C0 1.41844
15 2F7A BEZ 1.72414
16 3E70 GDP 1.77305
17 2Q6B HR2 1.77305
18 5MBC FMN 1.77305
19 4DOL PLM 1.84332
20 3Q8G PEE 1.875
21 5K53 STE 1.9084
22 3L1N PLM 2.06186
23 3O01 DXC 2.12766
24 5FPN KYD 2.12766
25 2CIX CEJ 2.12766
26 5Y24 GLY MET PRO ARG GLY ALA 2.12766
27 3HDY GDU 2.12766
28 5NM7 GLY 2.25564
29 3HP9 CF1 2.48227
30 6CGN DA 2.48227
31 1XMY ROL 2.48227
32 5U97 PIT 2.48227
33 3WCA FPS 2.48227
34 3B9Z CO2 2.57732
35 5AAN XOC 2.6738
36 3ZQE DXC 2.83688
37 2RH1 CLR 2.83688
38 4PGK Y69 2.86885
39 4RHP PEF 2.97872
40 3ROE THM 3.01887
41 3NJQ NJQ 3.10881
42 5CSD ACD 3.14465
43 2HFK E4H 3.19149
44 3GFZ FMN 3.19149
45 4OB6 S2T 3.19149
46 1B4N GUA 3.19149
47 5VZ0 2BA 3.19149
48 5X20 AOT 3.19149
49 4WGF HX2 3.41463
50 3AI3 SOE 3.42205
51 3TDC 0EU 3.5461
52 1J78 VDY 3.5461
53 4UBS DIF 3.5461
54 5IM3 DTP 3.5461
55 3LN0 52B 3.5461
56 5V3Y 5V8 3.5461
57 3CH6 311 3.5461
58 3CH6 NAP 3.5461
59 4MOP 2H5 3.5461
60 5B4B LP5 3.62903
61 5DCH 1YO 3.64583
62 5CHR 4NC 3.64964
63 1Q1Y BB2 3.66492
64 5FQK 6NT 3.71747
65 2UXI G50 3.80952
66 4V3I ASP LEU THR ARG PRO 3.89105
67 5C1M OLC 3.90071
68 1ZPD CIT 3.90071
69 2UW1 GVM 3.90071
70 5C1M CLR 3.90071
71 3B99 U51 3.90071
72 2XXP DSL 3.90071
73 1XZ3 ICF 4.02299
74 3QUZ QUV 4.0404
75 2D5X L35 4.10959
76 3SFI 3SF 4.23729
77 5KAU RHQ 4.24242
78 2HZL PYR 4.25532
79 4ETZ C2E 4.25532
80 3R9C ECL 4.25532
81 4M51 BEZ 4.25532
82 5M4Q PRO 4.25532
83 6CIB ADP 4.25532
84 2GWH PCI 4.36242
85 4MNS 2AX 4.40252
86 1EYQ NAR 4.5045
87 2BCG GER 4.60993
88 3HQ9 OXL 4.60993
89 5UWA 8ND 4.60993
90 5EY0 GTP 4.74453
91 2IYG FMN 4.83871
92 2AK3 AMP 4.86726
93 1YRX FMN 4.95868
94 4IA6 EIC 4.96454
95 2Z9I GLY ALA THR VAL 4.96454
96 3X01 AMP 4.96454
97 6H8S FSZ 4.96454
98 4KP7 1UQ 4.96454
99 4KP7 NAP 4.96454
100 1NSZ GLC 4.96454
101 1JAY F42 5.18868
102 2O5L MNR 5.22876
103 1ID0 ANP 5.26316
104 3G58 988 5.31915
105 5OSW DIU 5.31915
106 4Q86 AMP 5.31915
107 3P9T TCL 5.47945
108 1LN1 DLP 5.60748
109 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.67376
110 4KWD JF2 5.67376
111 1R6N 434 5.6872
112 5HCN DAO 5.74713
113 5V4R MGT 6.17284
114 3RUG DB6 6.22407
115 3N7S 3N7 6.25
116 5MTE BB2 6.56934
117 4URX FK1 6.73759
118 1TV5 N8E 6.73759
119 3V66 D3A 6.73759
120 2V57 PRL 6.84211
121 5UGW GSH 6.85714
122 1XQP 8HG 7.03125
123 6BR9 PGV 7.0922
124 5AZC PGT 7.0922
125 4MRP GSH 7.0922
126 2W90 6PG 7.0922
127 4LA7 A1O 7.25389
128 5JNN 6LM 7.36842
129 5MWY YNU 7.44681
130 3MA0 XYP 7.44681
131 2ZCQ B65 7.44681
132 5EK3 5PK 7.44681
133 1SQ5 PAU 7.46753
134 5G5W R8C 7.5
135 1NHZ 486 7.5
136 3E3U NVC 7.61421
137 4F4S EFO 7.89474
138 6BR8 PGV 7.93651
139 6BR8 6OU 7.93651
140 4LSJ LSJ 8.13953
141 4UDB CV7 8.15603
142 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 8.16327
143 1M2Z DEX 8.17121
144 2AX9 BHM 8.20312
145 4P6X HCY 8.23529
146 4I90 CHT 8.25082
147 1PU7 39A 8.25688
148 4P6W MOF 8.33333
149 4J26 EST 8.33333
150 3RY9 1CA 8.4
151 1SR7 MOF 8.49421
152 2D5Z L35 8.51064
153 4OAR 2S0 8.52713
154 5AAV GW5 8.73016
155 2BJ4 OHT 8.73016
156 1UO4 PIH 8.82353
157 1UO5 PIH 8.82353
158 2QE4 JJ3 8.87097
159 2EVL GAL SPH EIC 9.09091
160 3SQP 3J8 9.52381
161 3E8T UQ8 9.54545
162 4E2J MOF 9.6
163 2Q1H AS4 9.6
164 3GN8 DEX 9.63855
165 5UFS 1TA 9.67742
166 1MT1 AG2 9.73451
167 1MID LAP 9.89011
168 5IJJ I6P 9.89583
169 3KO0 TFP 9.90099
170 2XRH NIO 10
171 1RTW MP5 10
172 1GEG GLC 10.1562
173 1NU4 MLA 10.3093
174 4XQM MAN 10.6383
175 2QQC AG2 10.7143
176 3SE5 ANP 10.9756
177 3F8C HT1 11.1111
178 1XVB BHL 11.3475
179 5M37 9SZ 11.7391
180 5M36 9SZ 11.7904
181 3KP6 SAL 11.9205
182 5W7B MYR 12.0567
183 4V1T ADP 12.5
184 1EWF PC1 12.766
185 3OJI PYV 13.2275
186 1X0P FAD 13.2867
187 1ZED PNP 13.4752
188 2Y69 CHD 14.2857
189 5Z84 CHD 14.2857
190 5ZCO CHD 14.2857
191 5W97 CHD 14.2857
192 1Q7E MET 14.2857
193 5XJ7 87O 14.2857
194 5ZCO PEK 14.2857
195 1RV1 IMZ 15.2941
196 1HBK COA 15.7303
197 1UUY PPI 16.7665
198 1G27 BB1 17.2619
199 5X80 SAL 17.5
200 3HYW DCQ 19.0476
201 4ZGM 32M 19.3548
202 2VWA PTY 20.7921
203 5C9J DAO 21.2121
204 4OGQ 2WD 21.6216
205 4OGQ 7PH 21.6216
206 4OGQ UMQ 21.6216
207 4OGQ 1O2 21.6216
208 5MWE TCE 22.8571
209 3AQT RCO 23.8095
210 5NNT DPV 24.3243
211 1YOK P6L 26.9531
212 1YUC EPH 27.0588
213 3V49 PK0 27.6596
214 5UNJ RJW 28.1633
215 3LXI CAM 28.3688
216 6A0S NDP 28.5714
217 2GBB CIT 28.5714
218 1WDA BAG 28.5714
219 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 28.5714
220 5LX9 OLB 28.5714
221 5LWY OLB 28.5714
222 1ZGA HMK 28.5714
223 5U9J GER 28.5714
224 1T0S BML 28.5714
225 3WFD AXO 28.5714
226 5OLK DTP 33.3333
227 1Y7I SAL 33.3333
228 6AYH C3G 33.3333
229 1HG4 LPP 34.0502
230 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 34.3478
231 2E2R 2OH 35.2459
232 2R40 EPH 35.3383
233 6FX0 E9T 35.461
234 2O4J VD4 36.5248
235 3KFC 61X 36.7589
236 1DB1 VDX 37.4517
237 3VRV YSD 38.0074
238 5OM2 DXT 38.0952
239 5XNA SHV 38.0952
240 3BJC WAN 38.0952
241 3FAL REA 39.8496
242 3FAL LO2 39.8496
243 3L0E G58 40.3162
244 3OKI OKI 40.3433
245 5IXK 6EW 40.3509
246 5NTW 98N 40.4669
247 1FCZ 156 41.7021
248 5NTP 98E 42.0168
249 4AIG FLX 42.8571
250 1DKF BMS 42.9787
251 5OCA 9QZ 47.619
252 2O1V ADP 47.619
253 1GVE CIT 47.619
Pocket No.: 2; Query (leader) PDB : 2HFP; Ligand: NSI; Similar sites found with APoc: 159
This union binding pocket(no: 2) in the query (biounit: 2hfp.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1KNM LAT None
2 1UPR 4IP None
3 3KPE TM3 None
4 5KZV HCD None
5 5N8V KZZ None
6 2HJ3 FAD None
7 4YEF 4CQ None
8 4V2O CLQ None
9 3KH5 ADP 0.714286
10 3WYJ H78 1.18577
11 4DR9 BB2 1.5625
12 6C1R EFD 1.65877
13 3AJ6 NGA 1.77305
14 6DIO CIT 1.77305
15 4DE3 DN8 1.90114
16 4DDY DN6 1.90114
17 2HFN FMN 1.96078
18 1O6U PLM 2.12766
19 3PVT 3HC 2.3166
20 1TLG GAL 2.4
21 6BYM HC3 2.46305
22 6MPT C30 2.48227
23 5GUE GGS 2.48227
24 3CHT 4NB 2.48227
25 3B6C SDN 2.5641
26 3IX9 MTX 2.63158
27 5CSS G3P 2.65487
28 3DTU DXC 2.67176
29 5URY PAM 2.73973
30 2WPX ACO 2.83688
31 3BP1 GUN 2.83688
32 2WPW ACO 2.83688
33 4WZ8 3W7 2.83688
34 4XU6 TDA 2.85714
35 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 2.94118
36 3ZLR X0B 3.16456
37 4HDK 13X 3.19149
38 2D24 XYS XYS 3.19149
39 4B1V LAB 3.19149
40 4B1X LAB 3.19149
41 2W1A TSA 3.33333
42 3U3U EAH 3.43348
43 5YWX GSH 3.53535
44 5YWX 93C 3.53535
45 2X24 X24 3.5461
46 3W54 RNB 3.5461
47 4COL DTP 3.5461
48 1J78 OLA 3.5461
49 2C78 PUL 3.5461
50 5KAX RHQ 3.61446
51 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.76569
52 4O4Z N2O 3.8961
53 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 4
54 4URN NOV 4
55 4UA3 COA 4.12371
56 2HHP FLC 4.25532
57 2WH8 II2 4.25532
58 5CCM 4ZX 4.25532
59 5CCM SAM 4.25532
60 5X13 HC4 4.25532
61 5ZZB LAB 4.41176
62 5OKL PAM 4.60993
63 4ZBR DIF 4.60993
64 4ZBR NPS 4.60993
65 1TMX BEZ 4.60993
66 5I8F ML1 4.84848
67 1GNI OLA 4.96454
68 5YJS SAL 4.96454
69 2BYC FMN 5.10949
70 4JX1 CAH 5.30973
71 3T6E UQ9 5.31915
72 2JHP GUN 5.31915
73 3LLI FAD 5.36398
74 3NBC LAT 5.40541
75 5N26 CPT 5.49451
76 3E85 BSU 5.6962
77 4Z87 GDP 6.02837
78 2BHW NEX 6.03448
79 4KBS PX2 6.04651
80 5D9G GLU ASN LEU TYR PHE GLN 6.09756
81 5WBF LAC 6.2963
82 4RLT FSE 6.32911
83 6C0B PAM 6.41026
84 4RYV ZEA 6.45161
85 4FGC PQ0 6.66667
86 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 6.66667
87 2Z49 AMG 6.73759
88 2Z48 NGA 6.73759
89 4ORM FMN 6.73759
90 4ORM ORO 6.73759
91 4ORM 2V6 6.73759
92 1DTL BEP 6.8323
93 3TL1 JRO 6.91824
94 4LWU 20U 7.05882
95 1U9L ASN ARG PRO ILE LEU SER LEU 7.14286
96 1OQC FAD 7.2
97 4OUJ LBT 7.44681
98 5UC4 83S 7.72727
99 5J32 IPM 7.80142
100 4AF5 CIT 7.89474
101 6BJO DUY 8
102 4MC3 28U 8.09249
103 1YC4 43P 8.15603
104 5C2H 4PX 8.15603
105 3HR1 PF9 8.15603
106 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 8.15603
107 5EDE 5M6 8.15603
108 5L7G 6QE 8.15603
109 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 8.16327
110 1M2Z BOG 8.17121
111 3RMK BML 8.43373
112 5CX6 CDP 8.51064
113 4YEE 4CQ 8.88889
114 4FLP JQ1 9.2437
115 4G9N NGA 9.79021
116 1N8V BDD 9.82143
117 1NF8 BOG 10.1449
118 4LO2 GAL BGC 10.2041
119 5SVV FMN 10.219
120 5KK4 44E 10.4167
121 2OZ5 7XY 10.473
122 4HBM 0Y7 10.8333
123 1XVB 3BR 11.3475
124 3L9R L9R 12.2449
125 3RV5 DXC 12.3596
126 5ZZA LAB 12.3967
127 4IBF 1D5 12.4031
128 3WXL ADP 12.4113
129 2ZQO NGA 13.0769
130 4OAS 2SW 13.5417
131 2V5E SCR 13.8614
132 1M48 FRG 14.2857
133 3RS8 ALA TRP LEU PHE GLU ALA 14.2857
134 1RL4 BL5 14.8936
135 6BMS PLM 14.8936
136 2HW2 RFP 15.3846
137 4LY9 1YY 15.6028
138 4LY9 S6P 15.6028
139 2Y8L ADP 15.6069
140 1HBK MYR 15.7303
141 5A7C 5D4 15.9292
142 1I0B PEL 15.9574
143 2V92 AMP 16.5605
144 2V92 ATP 16.5605
145 3O55 FAD 19.2
146 4OGQ SQD 21.6216
147 2WOR 2AN 28.5714
148 4OKD GLC GLC GLC 28.5714
149 3MBG FAD 31.6547
150 2Z7I 742 33.3333
151 4EIL FOL 33.3333
152 4YSX E23 33.3333
153 3KMZ EQO 37.9699
154 2XN5 FUN 38.0952
155 1T27 PCW 38.0952
156 5X8Q 82R 39.5349
157 5APK 76E 40.3774
158 1DKF OLA 42.9787
159 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 48.3607
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