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Receptor
PDB id Resolution Class Description Source Keywords
6AD9 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF PPARGAMMA LIGAND BINDING DOMAIN IN COMP DIBENZOOXEPINE DERIVATIVE COMPOUND-9 HOMO SAPIENS PPARGAMMA LIGAND BINDING DOMAIN AGONIST NUCLEAR PROTEIN
Ref.: DEVELOPMENT OF DIHYDRODIBENZOOXEPINE PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR (PPAR) GAMMA LIGAND NOVEL BINDING MODE AS ANTICANCER AGENTS: EFFECTIVE OF CHIRAL STRUCTURES BY OLEFINIC E/ Z-ISOMERS. J. MED. CHEM. V. 61 10067 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KK4 A:501;
Valid;
none;
submit data
492.568 C30 H28 N4 O3 CCCc1...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AD9 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF PPARGAMMA LIGAND BINDING DOMAIN IN COMP DIBENZOOXEPINE DERIVATIVE COMPOUND-9 HOMO SAPIENS PPARGAMMA LIGAND BINDING DOMAIN AGONIST NUCLEAR PROTEIN
Ref.: DEVELOPMENT OF DIHYDRODIBENZOOXEPINE PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR (PPAR) GAMMA LIGAND NOVEL BINDING MODE AS ANTICANCER AGENTS: EFFECTIVE OF CHIRAL STRUCTURES BY OLEFINIC E/ Z-ISOMERS. J. MED. CHEM. V. 61 10067 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 6AD9 - KK4 C30 H28 N4 O3 CCCc1nc2c(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 6AD9 - KK4 C30 H28 N4 O3 CCCc1nc2c(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 6AD9 - KK4 C30 H28 N4 O3 CCCc1nc2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KK4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KK4 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6AD9; Ligand: KK4; Similar sites found with APoc: 143
This union binding pocket(no: 1) in the query (biounit: 6ad9.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1TUK PGM None
2 2ALG DAO None
3 6CB2 OLC 1.39373
4 5XJ7 87O 1.49254
5 5HCN DAO 1.53257
6 4JGX PLM 1.55039
7 4DOL PLM 1.84332
8 2W3L DRO 2.08333
9 4O08 PO6 2.09059
10 4IA6 EIC 2.09059
11 3O01 DXC 2.09059
12 1Q7E MET 2.43902
13 4I9B 1KA 2.43902
14 3HP9 CF1 2.43902
15 2W68 SIA GAL BGC 2.5641
16 2XN3 ID8 2.78746
17 5XNA SHV 2.89855
18 4RHP PEF 2.97872
19 3NJQ NJQ 3.10881
20 2HFK E4H 3.13589
21 2CW6 3HG 3.13589
22 3W54 RNB 3.48432
23 4UBS DIF 3.48432
24 5W3Y IHP 3.48432
25 3TKY N7I 3.48432
26 2UW1 GVM 3.83275
27 5C1M OLC 3.83275
28 4O4Z N2O 3.8961
29 1XZ3 ICF 4.02299
30 2Q4X HMH 4.0724
31 2F2G HMH 4.0724
32 5LX9 OLB 4.18118
33 5KAU RHQ 4.24242
34 1OGZ EQU 4.8
35 2YFB SIN 5.03876
36 5EW9 5VC 5.16605
37 5OSW DIU 5.22648
38 2CDC XYS 5.22648
39 2O5L MNR 5.22876
40 4JX1 CAH 5.30973
41 4JX1 CAM 5.30973
42 5U9J GER 5.32544
43 1J78 OLA 5.57491
44 1OGO BGC GLC 5.92335
45 1TO9 HMH 6.15385
46 6GMN F4E 6.18557
47 4XCP PLM 6.47059
48 6BVL EBY 6.62021
49 6BVJ EAS 6.62021
50 6BVI EC4 6.62021
51 3TL1 JRO 6.91824
52 4MRP GSH 6.96864
53 4BE9 7P9 6.96864
54 5MWY YNU 7.31707
55 2NW9 FT6 7.31707
56 2ZCQ B65 7.31707
57 5G5W R8C 7.5
58 1NHZ 486 7.5
59 4C1M NIH 7.66551
60 5L7G 6QE 8.01394
61 4UDB CV7 8.01394
62 2QCX PF1 8.01394
63 4LSJ LSJ 8.13953
64 5HCV 60R 8.17121
65 1M2Z DEX 8.17121
66 2AX9 BHM 8.20312
67 5ANU 58T 8.22785
68 4P6X HCY 8.23529
69 3RY9 1CA 8.4
70 3RMK BML 8.43373
71 1SR7 MOF 8.49421
72 4OAR 2S0 8.52713
73 2OCI TYC 8.66142
74 4I90 CHT 8.7108
75 4E2J MOF 9.6
76 2Q1H AS4 9.6
77 3GN8 DEX 9.63855
78 5UFS 1TA 9.67742
79 1MID LAP 9.89011
80 3KO0 TFP 9.90099
81 5Y02 HBX 10.2804
82 2QLX RM4 11.1111
83 1E4I NFG 11.4983
84 3CXH SMA 11.6438
85 3RV5 DXC 12.3596
86 2YLD CMO 12.5984
87 2VWA PTY 12.8713
88 6CZY PMP 14.9826
89 4ZO3 C6L 16.6667
90 3WHB DCC 20.1031
91 3V49 PK0 29.3233
92 1L0I PSR 29.4872
93 1BWO LPC 31.1111
94 5E7V M7E 33.7979
95 5LGA 6VH 33.7979
96 1M13 HYF 34.8432
97 5A86 D7E 34.8432
98 6FX0 E9T 34.8432
99 3IPQ 965 35.3357
100 2R40 20E 35.3383
101 2R40 EPH 35.3383
102 2O4J VD4 35.5401
103 4DK7 0KS 36.0324
104 3KFC 61X 36.7589
105 3L0E G58 37.1542
106 3VRV YSD 38.0074
107 4DM8 REA 38.2022
108 3BEJ MUF 39.0756
109 3DCT 064 39.5745
110 3FAL LO2 39.8496
111 3FAL REA 39.8496
112 6ESN BWE 40.0749
113 3OKI OKI 40.3433
114 5NTW 98N 40.4669
115 5ICK FEZ 40.6114
116 3RUU 37G 40.6114
117 4MGA 27L 41.6667
118 3UUA 0CZ 41.6667
119 4TV1 36M 41.6667
120 5HYR EST 41.6667
121 4TUZ 36J 41.6667
122 3OLL EST 41.6667
123 3UU7 2OH 41.6667
124 3UUD EST 41.6667
125 5DXE EST 41.6667
126 5WGQ EST 41.6667
127 4MG8 27J 41.6667
128 4MGD 27N 41.6667
129 1YYE 196 41.6667
130 5DXG EST 41.6667
131 5DX3 EST 41.6667
132 4J24 EST 41.6667
133 4MG7 27H 41.6667
134 4J26 EST 41.6667
135 4MG9 27K 41.6667
136 1U3R 338 41.6667
137 2I0G I0G 41.6667
138 5IXK 6EW 41.6667
139 4MGB XDH 41.6667
140 6A5Y 9R0 41.6667
141 4S15 4D8 41.6667
142 6A5Y 9CR 41.6667
143 2YJD YJD 46.1538
144 5WGD EST 50
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