Receptor
PDB id Resolution Class Description Source Keywords
2PJL 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN ESTROGEN-RELATED RECEPTOR ALPHA I WITH A SYNTHETIC INVERSE AGONIST REVEALS ITS NOVEL MOLECULAM ECHANISM HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND BINDING DOMAIN LIGAND BINDPOCKET THREE-LAYERED ALPHA-HELICAL SANDWICH INVERSE AGONI12 (H12) COACTIVATOR GROOVE TRANSCRIPTION
Ref.: CRYSTAL STRUCTURE OF HUMAN ESTROGEN-RELATED RECEPTO IN COMPLEX WITH A SYNTHETIC INVERSE AGONIST REVEALS NOVEL MOLECULAR MECHANISM. J.BIOL.CHEM. V. 282 23231 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
047 A:600;
B:700;
Valid;
Valid;
none;
none;
ic50 = 190 nM
332.482 C23 H28 N2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PJL 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN ESTROGEN-RELATED RECEPTOR ALPHA I WITH A SYNTHETIC INVERSE AGONIST REVEALS ITS NOVEL MOLECULAM ECHANISM HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND BINDING DOMAIN LIGAND BINDPOCKET THREE-LAYERED ALPHA-HELICAL SANDWICH INVERSE AGONI12 (H12) COACTIVATOR GROOVE TRANSCRIPTION
Ref.: CRYSTAL STRUCTURE OF HUMAN ESTROGEN-RELATED RECEPTO IN COMPLEX WITH A SYNTHETIC INVERSE AGONIST REVEALS NOVEL MOLECULAR MECHANISM. J.BIOL.CHEM. V. 282 23231 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
2 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
3 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
4 1S9P - DES C18 H20 O2 CC/C(=C(/C....
5 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
6 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
7 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
8 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
9 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
10 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
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: 047; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 047 1 1
2 A6S 0.421569 0.759259
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PJL; Ligand: 047; 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: 2pjl.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2PJL; Ligand: 047; Similar sites found: 182
This union binding pocket(no: 2) in the query (biounit: 2pjl.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EXO PYR 0.001457 0.48593 None
2 1UO4 PIH 0.003185 0.48592 None
3 3S9K CIT 0.01406 0.4618 None
4 1NU4 MLA 0.003341 0.43645 None
5 4M7F BM3 0.004409 0.43642 None
6 3WUD GLC GAL 0.01877 0.42944 None
7 1JOT GAL A2G 0.003947 0.42847 None
8 1PTR PRB 0.02438 0.4179 None
9 1UO5 PIH 0.01201 0.40183 None
10 3T2W BTN 0.01768 0.40125 None
11 1S8F GDP 0.0117 0.40095 None
12 4DN8 BMA 0.007341 0.43744 0.809717
13 3L6R MLI 0.04325 0.40552 0.809717
14 4N69 SER 0.03724 0.40385 1.21457
15 2Y7P SAL 0.01309 0.41545 1.37615
16 4F8L GAL 0.02156 0.44817 1.37931
17 3BY8 MLT 0.001887 0.47244 1.40845
18 4AF5 CIT 0.005455 0.44354 1.57895
19 3JQ3 ADP 0.003269 0.43189 1.61943
20 3GM5 CIT 0.03595 0.40459 1.88679
21 1ULE GLA GAL NAG 0.04166 0.40151 2
22 4A8H PUW 0.0001394 0.41877 2.02429
23 2VQ5 HBA 0.0252 0.41719 2.02429
24 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.000479 0.4119 2.02429
25 3CEV ARG 0.02073 0.40231 2.02429
26 1LDM OXM 0.01783 0.4011 2.02429
27 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.03081 0.41839 2.04082
28 2OFD NGA 0.002849 0.45688 2.11268
29 2OFE NAG 0.005195 0.44455 2.11268
30 3PMA SCR 0.001646 0.45536 2.42915
31 1ML4 PAL 0.0002333 0.44579 2.42915
32 3U1T MLI 0.007024 0.44449 2.42915
33 3MAG 3MA 0.01842 0.44381 2.42915
34 2J5S KTA 0.0008371 0.43246 2.42915
35 4PB2 5UD 0.002628 0.41438 2.42915
36 4LIT AKG 0.02177 0.41012 2.42915
37 3WCS MAN NAG GAL 0.01381 0.40575 2.42915
38 3WCS MAN NAG 0.02458 0.40324 2.42915
39 2C5S AMP 0.01986 0.40312 2.42915
40 1SS4 CIT 0.01561 0.41743 2.61438
41 3NGU ADP 0.01177 0.40085 2.64901
42 1Y1A GSH 0.01864 0.45176 2.73224
43 4LO6 SIA GAL 0.003568 0.46245 2.83401
44 2BMK PDD 0.006726 0.44226 2.83401
45 1GSA ADP 0.0001886 0.42207 2.83401
46 3SHR CMP 0.00668 0.41894 2.83401
47 2DWU DGL 0.01365 0.41015 2.83401
48 3LXI CAM 0.02084 0.41001 2.83401
49 3DGB MUC 0.009361 0.40868 2.83401
50 1X8X TYR 0.01394 0.40558 2.83401
51 2GN2 C5P 0.005848 0.40525 2.83401
52 4WX0 HXD 0.008926 0.40189 2.83401
53 2O66 FLC 0.0026 0.45243 2.96296
54 1MZV AMP 0.009028 0.41347 2.97872
55 3QYY C2E 0.01257 0.40283 2.99401
56 4AIA ADK 0.01376 0.40456 3.19149
57 3LEO GSH 0.0006572 0.40398 3.22581
58 5DRN 5CT 0.01043 0.45341 3.23887
59 3B9Z CO2 0.004102 0.4494 3.23887
60 2YP9 SIA CMO 0.001536 0.42906 3.23887
61 5DS8 GLY 5CT GLY ALA 0.02383 0.42413 3.23887
62 1Q11 TYE 0.008602 0.42355 3.23887
63 3UXL CFI 0.00001015 0.41361 3.23887
64 3P3N AKG 0.02438 0.41267 3.23887
65 1Y9Q MED 0.03416 0.40565 3.23887
66 3PNA CMP 0.004886 0.42936 3.24675
67 1NXJ TLA 0.006773 0.40466 3.27869
68 1NXJ GLV 0.0196 0.40336 3.27869
69 1Y75 NAG 0.01962 0.40335 3.38983
70 2JBH 5GP 0.005904 0.42583 3.55556
71 3K3G MMU 0.0002827 0.49274 3.64372
72 1Z42 HBA 0.007614 0.4757 3.64372
73 3ZPG 5GP 0.005979 0.46236 3.64372
74 1FX8 BOG 0.002322 0.42024 3.64372
75 3QO8 SSA 0.003508 0.41747 3.64372
76 3EJ0 11X 0.01351 0.4172 3.64372
77 1Z42 FMN 0.008665 0.41005 3.64372
78 3BRE C2E 0.03603 0.40454 3.64372
79 4E28 9MZ 0.03622 0.40443 3.64372
80 1NF8 BOG 0.0385 0.40402 3.64372
81 5AYC BGC BMA 0.002423 0.40021 3.64372
82 2ZO9 MLI 0.002119 0.43725 3.64964
83 9LDT OXM 0.006401 0.46921 4.04858
84 2Q8H TF4 0.02195 0.41878 4.04858
85 2VAR AMP 0.01568 0.40344 4.04858
86 1P72 THM 0.02519 0.40276 4.04858
87 3QDY A2G GAL 0.02119 0.42675 4.1958
88 3RF4 FUN 0.006147 0.43003 4.31034
89 1O9U ADZ 0.004579 0.46849 4.45344
90 2FGQ MLT 0.003624 0.45194 4.45344
91 1QW9 KHP 0.0002877 0.42483 4.45344
92 1XVB BHL 0.008787 0.41411 4.45344
93 1V5F TPP 0.008832 0.41164 4.45344
94 1V5F FAD 0.008832 0.41164 4.45344
95 1NML CIT 0.02252 0.40495 4.45344
96 4LAM 5CU 0.02813 0.40123 4.45344
97 1Z6K OAA 0.001021 0.45026 4.77816
98 3VCA PRO 0.001052 0.46712 4.8583
99 1GJW GLC 0.009968 0.43703 4.8583
100 1MOQ GLP 0.004606 0.40551 4.8583
101 3KJQ B94 0.01378 0.40186 4.87805
102 1JAC AMG 0.0253 0.43613 5.26316
103 1C1L GAL BGC 0.03497 0.41013 5.26316
104 1T10 F6P 0.02768 0.4053 5.26316
105 1GU3 BGC BGC BGC BGC BGC 0.01386 0.41435 5.36913
106 2XI7 XI7 0.009951 0.46766 5.43478
107 2XDQ MGX 0.007338 0.45766 5.66802
108 2W8Q SIN 0.0003688 0.44097 5.66802
109 1WRA PC 0.02021 0.42192 5.66802
110 2IZ1 ATR 0.04229 0.4012 5.66802
111 1SC3 MLI 0.03821 0.41358 5.68182
112 1A5V Y3 0.01361 0.41952 5.6962
113 1Y7P RIP 0.02375 0.42421 5.8296
114 1RYI GOA 0.005064 0.49343 6.07287
115 1A5Z OXM 0.01608 0.43288 6.07287
116 4W6Z ETF 0.01703 0.43161 6.07287
117 4KCF AKM 0.0004098 0.41433 6.07287
118 2GGH NLQ 0.00008842 0.40248 6.07287
119 3NJQ NJQ 0.001374 0.40037 6.21762
120 4Q3S X7A 0.000825 0.41041 6.47773
121 2PP3 LGT 0.001063 0.40227 6.47773
122 3UEC ALA ARG TPO LYS 0.03638 0.40927 6.84932
123 1A8S PPI 0.002797 0.4323 6.88259
124 3NNF AKG 0.01717 0.41992 6.88259
125 2EB5 OXL 0.008361 0.43476 7.69231
126 1T26 NAI 0.001182 0.4252 7.69231
127 1T26 GBD 0.001182 0.4252 7.69231
128 1I1Q TRP 0.02128 0.40182 7.8125
129 3NOJ PYR 0.0002732 0.49341 7.98319
130 3G08 FEE 0.02344 0.40557 8.08081
131 2JC9 ADN 0.0102 0.42027 8.09717
132 1O7N IND 0.0007446 0.42236 8.24742
133 4M5P 23W 0.001426 0.48639 8.50202
134 2BLE 5GP 0.0001296 0.43621 8.90688
135 3I0O SMI 0.02088 0.41096 8.90688
136 4LKK SIA GAL 0.004831 0.40475 8.90688
137 4JCA CIT 0.02132 0.44027 8.98204
138 3I8T LBT 0.01131 0.41828 9.14634
139 2BZ1 TAU 0.0001773 0.56854 9.18367
140 1F7K UMP 0.001205 0.40061 9.55882
141 4RJK PYR 0.04267 0.43082 9.7166
142 4NTX AMR 0.02651 0.40394 9.7166
143 1Y0L HAN 0.03301 0.42969 10.1215
144 2OWZ CIT 0.03197 0.40703 10.1215
145 3SQG COM 0.001583 0.50265 10.9312
146 43CA NPO 0.03618 0.43657 11.1111
147 2HVK TBA 0.02366 0.41329 11.2903
148 4M51 BEZ 0.00925 0.44513 11.4754
149 2GJ3 FAD 0.00009814 0.40678 12.5
150 3ZUY TCH 0.01263 0.40737 12.5506
151 1T0S BML 0.003108 0.46922 12.7907
152 1WKL ADP 0.004413 0.40618 13.1387
153 1WKL ATP 0.004814 0.40481 13.1387
154 1N9L FMN 0.005844 0.40174 13.3603
155 3P7I P7I 0.0207 0.40658 14.17
156 1OGD RIP 0.001524 0.45684 15.2672
157 4G28 0W8 0.01647 0.40663 15.4362
158 2Q37 3AL 0.008256 0.42948 15.4696
159 4Q3F TLA 0.02396 0.41303 16.2393
160 3K9W 4PS 0.00614 0.40272 16.5775
161 3K9W ADE 0.00614 0.40272 16.5775
162 1TV5 N8E 0.0001437 0.46029 17.004
163 1TV5 A26 0.0004815 0.42875 17.004
164 4CCO OGA 0.008754 0.42322 17.004
165 1TV5 ORO 0.02884 0.40329 17.004
166 4PNO U5P 0.009166 0.40514 18.0556
167 3KPE TM3 0.0008647 0.48133 19.6078
168 1H16 PYR 0.00111 0.49191 20.2429
169 1FWE HAE 0.02033 0.40268 20.7547
170 2YLD CMO 0.04201 0.40133 23.622
171 2A3I C0R 0.004785 0.40428 31.1741
172 3BQD DAY 0.005039 0.40334 32.7935
173 1G2N EPH 0.002453 0.41996 35.2227
174 1HG4 LPP 0.0009928 0.44163 38.4615
175 1ZDT PEF 0.001014 0.41053 41.4938
176 1PZL MYR 0.007074 0.40704 44.7257
177 4QJR PIZ 0.0008359 0.41268 46.5306
178 1YUC EPH 0.006223 0.40446 46.5587
179 4POJ 2VP 0.004203 0.41008 48.583
180 2BJ4 OHT 0.002847 0.40987 48.9879
181 1YMT DR9 0.0008617 0.44585 49.187
182 1YP0 PEF 0.001616 0.42582 49.3724
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