Receptor
PDB id Resolution Class Description Source Keywords
4HEE 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF PPARGAMMA IN COMPLEX WITH COMPOUND 13 HOMO SAPIENS PPARGAMMA TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF IMIDAZO[4,5-C]PYRIDIN-4-ONE DERIVATIVES WITH DUAL A AT ANGIOTENSIN II TYPE 1 RECEPTOR AND PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR-GAMMA BIOORG.MED.CHEM.LETT. V. 23 767 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
14R X:501;
Valid;
none;
submit data
513.592 C31 H27 N7 O CCc1n...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HEE 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF PPARGAMMA IN COMPLEX WITH COMPOUND 13 HOMO SAPIENS PPARGAMMA TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF IMIDAZO[4,5-C]PYRIDIN-4-ONE DERIVATIVES WITH DUAL A AT ANGIOTENSIN II TYPE 1 RECEPTOR AND PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR-GAMMA BIOORG.MED.CHEM.LETT. V. 23 767 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
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: 14R; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 14R 1 1
2 HIG 0.521008 0.783333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HEE; Ligand: 14R; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 4hee.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AJ6 NGA 0.008505 0.43476 1.77305
2 3HP9 CF1 0.007181 0.43925 2.48227
3 2HI4 BHF 0.00361 0.40215 2.48227
4 1N6B DMZ 0.008702 0.40481 2.83688
5 2D24 XYS XYS 0.00638 0.44588 3.19149
6 4NKW PLO 0.005198 0.40059 3.5461
7 5DCH 1YO 0.006407 0.43499 3.64583
8 4V3I ASP LEU THR ARG PRO 0.007396 0.43113 3.89105
9 3G08 FEE 0.01919 0.41241 4.0404
10 2WH8 II2 0.01648 0.40721 4.25532
11 4XNV BUR 0.01209 0.42392 4.60993
12 5HCN DAO 0.01359 0.41589 4.60993
13 2QJY UQ2 0.01699 0.41252 4.96454
14 2BYC FMN 0.006608 0.41813 5.10949
15 3NBC LAT 0.01128 0.42744 5.40541
16 2Z6C FMN 0.006389 0.40374 6.20155
17 4OUJ LBT 0.006491 0.44158 7.44681
18 1NHZ 486 0.001575 0.42618 7.5
19 3P7N FMN 0.005131 0.40786 7.75194
20 2I0G I0G 0.02311 0.40635 7.7821
21 4LSJ LSJ 0.004979 0.40683 8.13953
22 5L7G 6QE 0.001919 0.42631 8.15603
23 5G5W R8C 0.0004372 0.41552 8.15603
24 5HCV 60R 0.003261 0.41279 8.17121
25 1M2Z DEX 0.003841 0.40978 8.17121
26 3BQD DAY 0.005691 0.40435 8.23529
27 4P6X HCY 0.005363 0.40364 8.23529
28 1U3R 338 0.003366 0.41953 8.29876
29 4J26 EST 0.0007733 0.41089 8.33333
30 1SR7 MOF 0.001682 0.44133 8.49421
31 4CRL C1I 0.01275 0.40332 8.86525
32 3RY9 1CA 0.00256 0.42478 9.2
33 2Q1H AS4 0.003268 0.40823 9.6
34 4E2J MOF 0.002945 0.40348 9.6
35 3GN8 DEX 0.00308 0.41384 9.63855
36 4G9N NGA 0.01745 0.41513 9.79021
37 4R38 RBF 0.00372 0.40669 11.4286
38 4EES FMN 0.005064 0.40469 13.0435
39 5SVV FMN 0.004848 0.4055 18.9781
40 2VPY PCI 0.01983 0.40744 19.4872
41 1N9L FMN 0.004267 0.41133 22.0183
42 2GBB CIT 0.02756 0.40006 24
43 2Y8L ADP 0.009895 0.42533 32
44 4Q0A 4OA 0.004648 0.40972 34.3972
45 2R40 20E 0.005491 0.41 35.3383
46 1M13 HYF 0.0008346 0.45486 35.461
47 3KFC 61X 0.001142 0.45017 36.7589
48 3VRV YSD 0.005173 0.43532 37.6384
49 3DCT 064 0.001093 0.40763 39.5745
50 3FAL LO2 0.002337 0.43497 39.8496
51 1CZA ADP 0.01951 0.41319 40
52 5APK 76E 0.004568 0.41796 40.3774
53 3RUU 37G 0.001563 0.43843 40.6114
54 3OKI OKI 0.00296 0.41457 40.7725
55 5NTW 98N 0.004051 0.42302 41.6342
56 5IXK 6EW 0.004129 0.40845 41.6667
57 4S15 4D8 0.003536 0.40622 41.6667
58 4ZOM 4Q3 0.0009958 0.42258 42.2222
59 4D42 NAP 0.02913 0.40231 44
60 4D42 W0I 0.02913 0.40231 44
61 5OCA 9QZ 0.02475 0.40007 44
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