Receptor
PDB id Resolution Class Description Source Keywords
4N5G 2.11 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF RXRA LBD COMPLEXED WITH A SYNTHETIC MOD K8012 HOMO SAPIENS RETINOID X RECEPTOR-ALPHA NUCLEAR RECEPTOR NUCLEUS SIGNALIPROTEIN
Ref.: SULINDAC-DERIVED RXR ALPHA MODULATORS INHIBIT CANCE GROWTH BY BINDING TO A NOVEL SITE. CHEM.BIOL. V. 21 596 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K09 D:501;
A:501;
Valid;
Valid;
none;
none;
ic50 = 14.5 uM
374.454 C23 H23 F N4 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FBY 2.25 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HUMAN RXR ALPHA LIGAND BINDING DOMA TO 9-CIS RETINOIC ACID HOMO SAPIENS NUCLEAR RECEPTOR PROTEIN-LIGAND COMPLEX RETINOID RECEPTORTRANSCRIPTION
Ref.: CRYSTAL STRUCTURE OF THE HUMAN RXRALPHA LIGAND-BIND DOMAIN BOUND TO ITS NATURAL LIGAND: 9-CIS RETINOIC EMBO J. V. 19 2592 2000
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 4N8R ic50 = 16.8 uM K08 C23 H24 N4 CC1=C(c2cc....
2 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
3 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
4 1FBY Kd = 1.5 nM REA C20 H28 O2 CC1=C(C(CC....
5 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 4N8R ic50 = 16.8 uM K08 C23 H24 N4 CC1=C(c2cc....
2 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
3 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
4 1FBY Kd = 1.5 nM REA C20 H28 O2 CC1=C(C(CC....
5 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
3 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
4 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
5 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
6 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
7 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
8 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
9 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
10 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
11 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
12 5U2B - 6WV C24 H29 N O C[C@]12CC[....
13 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
14 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
15 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
16 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
17 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
18 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
19 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
20 2QE4 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
21 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
22 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
23 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
24 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
25 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
26 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
27 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
28 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
29 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
30 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
31 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
32 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
33 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
34 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
35 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
36 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
37 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
38 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
39 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
40 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
41 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
42 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
43 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
44 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
45 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
46 2AYR Ki = 0.52 nM L4G C30 H31 N O5 S CS(=O)(=O)....
47 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
48 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
49 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
50 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
51 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
52 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
53 1FBY Kd = 1.5 nM REA C20 H28 O2 CC1=C(C(CC....
54 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
55 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
56 2JJ3 Kd = 0.281 uM JJ3 C20 H22 O4 COCc1cc(cc....
57 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
58 5TOA - EST C18 H24 O2 C[C@]12CC[....
59 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
60 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
61 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
62 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
63 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
64 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
65 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
66 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
67 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
68 3FS1 - MYR C14 H28 O2 CCCCCCCCCC....
69 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
70 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
71 1S9P - DES C18 H20 O2 CC/C(=C(/C....
72 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
73 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
74 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
75 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
76 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
77 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: K09; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 K09 1 1
2 K08 0.688312 0.92
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FBY; Ligand: REA; Similar sites found: 115
This union binding pocket(no: 1) in the query (biounit: 1fby.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WGF HX2 0.01369 0.41851 None
2 4RJD TFP 0.01869 0.41712 None
3 1RL4 BL5 0.008449 0.44698 1.59574
4 3LE7 ADE 0.008148 0.43721 2.09205
5 4WX0 HXD 0.0115 0.40429 2.09205
6 5EXA 5SO 0.02749 0.40073 2.17391
7 3GUZ PAF 0.01407 0.42398 2.84091
8 5J32 IPM 0.01224 0.42575 2.92887
9 1J78 OLA 0.0172 0.42173 2.92887
10 5AZC PGT 0.01906 0.41786 3.76569
11 2XEM SSV 0.01789 0.40619 4
12 4R29 SAM 0.02837 0.40003 4.01786
13 1GEG GLC 0.01015 0.44999 4.1841
14 3ZPG 5GP 0.01104 0.42109 4.1841
15 5CX8 TG6 0.01983 0.41931 4.1841
16 2WPF WPF 0.01584 0.4291 4.60251
17 1TV5 N8E 0.01352 0.42092 4.60251
18 5UC9 MYR 0.01383 0.4041 4.86726
19 3B9Z CO2 0.01037 0.42987 5.02092
20 4B1X LAB 0.01791 0.41022 5.43933
21 3LLI FAD 0.004287 0.40816 5.43933
22 5B4B LP5 0.006484 0.40484 5.43933
23 2VWA PTY 0.01051 0.43584 5.94059
24 2X1L MET 0.02612 0.40162 6.10687
25 2JAP J01 0.004176 0.44226 6.27615
26 1EWF PC1 0.002463 0.43334 6.27615
27 4RW3 TDA 0.01928 0.41646 6.27615
28 4RW3 PLM 0.02773 0.41064 6.27615
29 5V4R MGT 0.01723 0.42485 6.79012
30 2CB8 MYA 0.03057 0.40615 6.89655
31 3TDC 0EU 0.02645 0.40349 7.11297
32 3GQT UFO 0.01962 0.40045 7.11297
33 4YSX E23 0.003209 0.45337 7.69231
34 3RET SAL 0.009706 0.41135 7.92079
35 3W54 RNB 0.009768 0.40407 8.3682
36 1AUA BOG 0.03324 0.40047 8.3682
37 5XNA SHV 0.03415 0.40427 8.69565
38 1BZL GCG 0.02192 0.41184 8.78661
39 3TL1 JRO 0.01093 0.42572 8.80503
40 5LWY OLB 0.01622 0.40082 9.34579
41 1NF8 BOG 0.006499 0.4461 10.628
42 5UGW GSH 0.0009573 0.47972 13.1429
43 4HBM 0Y7 0.01628 0.40075 13.3333
44 3WBG 2AN 0.007644 0.41245 16.9935
45 2XN5 FUN 0.02251 0.40124 20
46 5APK 76E 0.0002397 0.46151 22.5941
47 5APJ 76E 0.0008087 0.44118 22.5941
48 5NTW 98N 0.0009053 0.44062 22.5941
49 2Y69 CHD 0.02255 0.41597 22.8571
50 5IXK 6EW 0.006087 0.40647 23.6842
51 4ZOM 4Q3 0.00006844 0.52808 24
52 3BQD DAY 0.000002724 0.52106 26.3598
53 4LSJ LSJ 0.000004457 0.51557 26.3598
54 1M2Z DEX 0.00001147 0.49247 26.3598
55 5G5W R8C 0.000008328 0.49022 26.3598
56 4P6W MOF 0.00004444 0.4886 26.3598
57 1NHZ 486 0.00003354 0.4839 26.3598
58 4P6X HCY 0.00002568 0.47945 27.1967
59 3RY9 1CA 0.0000007364 0.58912 28.4519
60 5UFS 1TA 0.00001505 0.50804 28.4519
61 4E2J MOF 0.00001554 0.50746 28.4519
62 3GN8 DEX 0.00001571 0.48814 28.4519
63 1SR7 MOF 0.000003359 0.54407 28.8703
64 4OAR 2S0 0.000000923 0.53355 28.8703
65 2Q1H AS4 0.0000006346 0.53462 31.7992
66 3BEJ MUF 0.0006425 0.43315 31.9328
67 3DCT 064 0.0004944 0.44338 32.3404
68 4S15 4D8 0.008218 0.40085 32.636
69 3VRV YSD 0.0007544 0.46294 33.0544
70 3IPQ 965 0.0001279 0.43261 33.0544
71 5GIC DLC 0.002119 0.42376 33.0544
72 2O4J VD4 0.001011 0.41436 33.0544
73 5ICK FEZ 0.0002018 0.47485 33.1878
74 3RUU 37G 0.0002479 0.4609 33.1878
75 5E7V M7E 0.0005192 0.44918 33.4728
76 4DK7 0KS 0.0009448 0.4454 33.4728
77 5LGA 6VH 0.0002248 0.40629 33.4728
78 4Q0A 4OA 0.008541 0.40333 33.4728
79 3L0E G58 0.0003522 0.45292 34.728
80 5HCV 60R 0.0000007623 0.5744 35.1464
81 2A3I C0R 0.000002153 0.52748 35.1464
82 3KFC 61X 0.000216 0.46968 35.1464
83 5L7G 6QE 0.0000003 0.56587 35.5649
84 4UDB CV7 0.0000009999 0.54215 35.5649
85 1M13 HYF 0.0009898 0.44043 35.9833
86 2AX9 BHM 0.000005041 0.54966 37.2385
87 3V49 PK0 0.00002852 0.4939 37.2385
88 3G9E RO7 0.0004931 0.45597 38.0753
89 3FUR Z12 0.00114 0.45308 38.0753
90 3KDU NKS 0.002132 0.44299 40.1674
91 5DXE EST 0.0000001158 0.64235 40.5858
92 5DXG EST 0.0000001311 0.52589 40.5858
93 3KMZ EQO 0.00004136 0.49124 41.0042
94 5K13 6Q7 0.00005006 0.47053 41.0042
95 3KMR EQN 0.0000681 0.45503 41.0042
96 1U3R 338 0.0000001599 0.61887 41.4226
97 2YJD YJD 0.0000009659 0.59129 41.4226
98 3OLL EST 0.0000001751 0.53824 41.4226
99 4J26 EST 0.00000008599 0.53163 41.4226
100 4J24 EST 0.00000009632 0.53104 41.4226
101 1YYE 196 0.0000002273 0.52799 41.4226
102 3UU7 2OH 0.000003568 0.6063 41.841
103 4TUZ 36J 0.000001313 0.60106 41.841
104 4MG7 27H 0.00000001897 0.57904 41.841
105 5HYR EST 0.00000006025 0.54598 41.841
106 3UUD EST 0.00000007176 0.54408 41.841
107 4MGB XDH 0.0000002452 0.54087 41.841
108 4MG8 27J 0.0000001397 0.53157 41.841
109 3UUA 0CZ 0.0001022 0.51669 41.841
110 4MGD 27N 0.000003669 0.48583 41.841
111 4MG9 27K 0.0000005246 0.47801 41.841
112 4TV1 36M 0.000001155 0.46466 41.841
113 4DM8 REA 0.0001167 0.46234 43.0962
114 5TWO 7MV 0.007556 0.40242 46.6667
115 5DX3 EST 0.0000001343 0.52595 49.7908
Pocket No.: 2; Query (leader) PDB : 1FBY; Ligand: REA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1fby.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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