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 43 families.
1 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 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 196 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 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
8 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
9 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
10 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
11 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
12 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
8 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
9 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
10 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
11 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
12 4DM6 - TTB C24 H28 O2 C/C(=Cc1cc....
13 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2hfp.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2HFP; Ligand: NSI; Similar sites found: 110
This union binding pocket(no: 2) in the query (biounit: 2hfp.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UPR 4IP 0.0126 0.43211 None
2 3WYJ H78 0.01382 0.41703 1.18577
3 4DR9 BB2 0.01163 0.40406 1.5625
4 3AJ6 NGA 0.007559 0.44601 1.77305
5 3Q8G PEE 0.004344 0.43349 1.875
6 1O6U PLM 0.005644 0.41852 2.12766
7 1TLG GAL 0.04561 0.40184 2.4
8 1XMY ROL 0.0269 0.40121 2.48227
9 3B6C SDN 0.005013 0.44332 2.5641
10 3IX9 MTX 0.009068 0.41665 2.63158
11 3DTU DXC 0.02548 0.40639 2.67176
12 3BP1 GUN 0.02475 0.4053 2.83688
13 2WPW ACO 0.01242 0.40274 2.83688
14 4HDK 13X 0.004033 0.44822 3.19149
15 2D24 XYS XYS 0.01166 0.43656 3.19149
16 4B1V LAB 0.01347 0.4123 3.19149
17 4B1Y LAB 0.02219 0.40548 3.19149
18 4B1X LAB 0.0231 0.40459 3.19149
19 4WGF HX2 0.01814 0.42156 3.41463
20 3U3U EAH 0.002201 0.42926 3.43348
21 3TDC 0EU 0.0001723 0.54674 3.5461
22 3W54 RNB 0.009492 0.41181 3.5461
23 2X24 X24 0.005784 0.41079 3.5461
24 3CH6 NAP 0.02259 0.40658 3.5461
25 1J78 OLA 0.008239 0.40638 3.5461
26 5KAX RHQ 0.005474 0.44134 3.61446
27 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.0006222 0.49945 3.76569
28 4V3I ASP LEU THR ARG PRO 0.01343 0.42833 3.89105
29 4URN NOV 0.02992 0.40288 4
30 2HHP FLC 0.0002012 0.47166 4.25532
31 2WH8 II2 0.01524 0.41379 4.25532
32 5CCM SAM 0.007449 0.4125 4.25532
33 5CCM 4ZX 0.009522 0.4125 4.25532
34 4MNS 2AX 0.00839 0.41665 4.40252
35 4ZBR NPS 0.002923 0.42068 4.60993
36 4ZBR DIF 0.003138 0.42068 4.60993
37 1TMX BEZ 0.01892 0.40901 4.60993
38 1GNI OLA 0.02087 0.44361 4.96454
39 2BYC FMN 0.01303 0.40906 5.10949
40 2JHP GUN 0.03195 0.40581 5.31915
41 4Q86 AMP 0.01666 0.40028 5.31915
42 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02034 0.41414 5.67376
43 5D9G GLU ASN LEU TYR PHE GLN 0.005418 0.43654 6.09756
44 5V4R MGT 0.02874 0.41717 6.17284
45 3N7S 3N7 0.01398 0.43092 6.25
46 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01663 0.40777 6.66667
47 1TV5 N8E 0.02191 0.40997 6.73759
48 4ORM 2V6 0.02351 0.40639 6.73759
49 4ORM ORO 0.02351 0.40639 6.73759
50 4ORM FMN 0.02351 0.40639 6.73759
51 3TL1 JRO 0.008753 0.43074 6.91824
52 4LWU 20U 0.008946 0.41302 7.05882
53 1U9L ASN ARG PRO ILE LEU SER LEU 0.02509 0.40856 7.14286
54 1NHZ 486 0.005773 0.40747 7.5
55 3E3U NVC 0.01274 0.40578 7.61421
56 4F4S EFO 0.01638 0.41657 7.89474
57 4MC3 28U 0.0225 0.40937 8.09249
58 5C2H 4PX 0.006607 0.4127 8.15603
59 3HR1 PF9 0.003689 0.41247 8.15603
60 4UDB CV7 0.002002 0.41111 8.15603
61 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.01747 0.41108 8.16327
62 1M2Z BOG 0.001491 0.50598 8.17121
63 4J26 EST 0.01104 0.41253 8.33333
64 3RY9 1CA 0.004307 0.42008 8.4
65 1SR7 MOF 0.0001409 0.47597 8.49421
66 4OAR 2S0 0.001932 0.42796 8.52713
67 5AAV GW5 0.0007604 0.46827 8.73016
68 2BJ4 OHT 0.0004241 0.4563 8.73016
69 2QE4 JJ3 0.001658 0.45053 8.87097
70 4FLP JQ1 0.03611 0.40206 9.2437
71 4G9N NGA 0.01865 0.42355 9.79021
72 3KO0 TFP 0.01848 0.41521 9.90099
73 1NF8 BOG 0.00995 0.43532 10.1449
74 4LO2 GAL BGC 0.004598 0.46551 10.2041
75 5SVV FMN 0.007917 0.40155 10.219
76 2QQC AG2 0.02555 0.40647 10.7143
77 4HBM 0Y7 0.004993 0.43359 10.8333
78 1XVB 3BR 0.003892 0.43893 11.3475
79 3KP6 SAL 0.04056 0.40113 11.9205
80 4IBF 1D5 0.01251 0.40616 12.4031
81 3WXL ADP 0.01355 0.41959 12.4113
82 2ZQO NGA 0.007545 0.43733 13.0769
83 3EYK EYK 0.03208 0.40535 13.3721
84 4OAS 2SW 0.007064 0.41785 13.5417
85 2V5E SCR 0.02525 0.4156 13.8614
86 1RL4 BL5 0.00599 0.42185 14.8936
87 1I0B PEL 0.00169 0.47507 15.9574
88 2VWA PTY 0.012 0.4263 20.7921
89 5U98 1KX 0.0122 0.41622 21.2121
90 5L2J 70E 0.02215 0.40879 21.4286
91 5L2J 6UL 0.02086 0.40879 21.4286
92 5LWY OLB 0.01039 0.40995 28.5714
93 5LX9 OLB 0.01106 0.40868 28.5714
94 4OKD GLC GLC GLC 0.02721 0.40546 28.5714
95 3MBG FAD 0.004419 0.40612 31.6547
96 2Z7I 742 0.02092 0.41053 33.3333
97 2E2R 2OH 0.0002321 0.47123 35.2459
98 3KMZ EQO 0.00146 0.40596 37.9699
99 3VRV YSD 0.008183 0.41713 38.0074
100 2XN5 FUN 0.002028 0.45286 38.0952
101 5X8Q 82R 0.001105 0.42282 39.5349
102 3FAL REA 0.005145 0.42433 39.8496
103 3OKI OKI 0.002955 0.42001 40.3433
104 5APK 76E 0.004436 0.409 40.3774
105 5NTW 98N 0.007267 0.40277 40.4669
106 4ZOM 4Q3 0.0008405 0.40625 42.2222
107 1DKF BMS 0.005202 0.40305 42.9787
108 1DKF OLA 0.01678 0.40012 42.9787
109 5OCA 9QZ 0.001941 0.47111 47.619
110 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01303 0.41724 48.3607
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