Receptor
PDB id Resolution Class Description Source Keywords
4OAR 2.41 Å NON-ENZYME: SIGNAL_HORMONE PROGESTERONE RECEPTOR WITH BOUND ULIPRISTAL ACETATE AND A PE THE CO-REPRESSOR SMRT HOMO SAPIENS PROGESTERONE RECEPTOR STEROID RECEPTOR NUCLEAR RECEPTOR TRANSCRIPTION FACTOR WOMEN HEALTH CONTRACEPTION TRANSCRIPEPTIDE COMPLEX
Ref.: MOLECULAR DETERMINANTS OF THE RECOGNITION OF ULIPRI ACETATE BY OXO-STEROID RECEPTORS. J.STEROID BIOCHEM.MOL.BIOL. V.44PB 427 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2S0 A:1001;
Valid;
none;
ic50 = 0.038 nM
475.619 C30 H37 N O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OAR 2.41 Å NON-ENZYME: SIGNAL_HORMONE PROGESTERONE RECEPTOR WITH BOUND ULIPRISTAL ACETATE AND A PE THE CO-REPRESSOR SMRT HOMO SAPIENS PROGESTERONE RECEPTOR STEROID RECEPTOR NUCLEAR RECEPTOR TRANSCRIPTION FACTOR WOMEN HEALTH CONTRACEPTION TRANSCRIPEPTIDE COMPLEX
Ref.: MOLECULAR DETERMINANTS OF THE RECOGNITION OF ULIPRI ACETATE BY OXO-STEROID RECEPTORS. J.STEROID BIOCHEM.MOL.BIOL. V.44PB 427 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
2 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
32 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
33 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
32 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
33 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
34 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[C....
35 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
36 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
37 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
38 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
39 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
40 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
41 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
42 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
43 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
44 2A3I - C0R C21 H30 O4 C[C@]12CCC....
45 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
46 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
47 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
48 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
49 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
50 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
51 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
52 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
53 4LSJ ic50 = 4.38 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
54 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2S0; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2S0 1 1
2 486 0.606383 0.821429
3 AS0 0.495238 0.650794
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OAR; Ligand: 2S0; Similar sites found: 205
This union binding pocket(no: 1) in the query (biounit: 4oar.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JAP J01 0.003499 0.44079 None
2 4RJD TFP 0.006052 0.4391 None
3 1H0A I3P 0.009787 0.42669 None
4 5XNA SHV 0.01123 0.42148 None
5 1UO5 PIH 0.01448 0.41329 None
6 4WGF HX2 0.009482 0.42909 0.97561
7 3KP6 SAL 0.005755 0.44554 1.3245
8 5UC9 MYR 0.02256 0.40036 1.32743
9 1NF8 BOG 0.00118 0.48329 1.44928
10 2BP1 FLC 0.02137 0.41383 1.55039
11 2OHV NHL 0.01236 0.41346 1.55039
12 5AZC PGT 0.04365 0.40781 1.55039
13 4V3I ASP LEU THR ARG PRO 0.02411 0.40868 1.55642
14 3AQT RCO 0.002357 0.46217 1.63265
15 4YV5 SVR 0.008709 0.45575 1.63934
16 5UGW GSH 0.0009187 0.46269 1.71429
17 2Q2Y MKR 0.02592 0.41763 1.93798
18 2Q2Y ADP 0.02592 0.41763 1.93798
19 4B1V LAB 0.008918 0.41611 1.93798
20 2Z9I GLY ALA THR VAL 0.03457 0.40288 1.93798
21 2WH8 II2 0.01567 0.40032 1.93798
22 4LCN GNG 0.00971 0.4102 2.03046
23 1I0B PEL 0.004192 0.45215 2.32558
24 4DS8 A8S 0.002703 0.43203 2.32558
25 5JO1 6LM 0.004701 0.40606 2.32558
26 5K53 STE 0.006102 0.40126 2.32558
27 3G58 988 0.0182 0.40101 2.32558
28 3TDC 0EU 0.001654 0.47208 2.71318
29 3QCP FAD 0.003182 0.42186 2.71318
30 1J78 OLA 0.02847 0.40363 2.71318
31 4DOO DAO 0.001434 0.41728 2.92683
32 5J32 IPM 0.01198 0.42028 3.10078
33 2WPF WPF 0.04669 0.41324 3.10078
34 4EN4 GT1 0.0115 0.41081 3.10078
35 4EN4 GT0 0.0115 0.41081 3.10078
36 4EN4 ATP 0.0115 0.41081 3.10078
37 4UBS DIF 0.02004 0.40769 3.10078
38 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.002077 0.46927 3.40136
39 2CB8 MYA 0.02712 0.40299 3.44828
40 2A1L PCW 0.00428 0.43549 3.48837
41 1M1B SPV 0.02212 0.40675 3.48837
42 4RKK GLC GLC GLC GLC GLC GLC 0.01291 0.40057 3.48837
43 4JMU 1ML 0.02085 0.40632 3.57143
44 1QV1 CZH 0.005381 0.41483 3.58974
45 3QH2 3NM 0.01625 0.41189 3.61991
46 1ECM TSA 0.01884 0.40429 3.66972
47 1RL4 BL5 0.002113 0.43702 3.7234
48 1R6N 434 0.02719 0.40076 3.79147
49 4RQL SNE 0.004748 0.43419 3.87597
50 4D4U FUC GAL NAG 0.01201 0.41945 3.87597
51 5V49 MET 0.01179 0.41449 3.87597
52 2P1C GG3 0.007312 0.41033 3.87597
53 2WL9 MBD 0.02637 0.40181 3.87597
54 4UYF 73B 0.02194 0.40446 3.8961
55 4B7P 9UN 0.02023 0.4059 3.91304
56 3BPX SAL 0.01872 0.41243 4.05405
57 3GYT DL4 0.001037 0.41607 4.09836
58 1TMX HGX 0.002025 0.41481 4.26357
59 3SQP 3J8 0.02935 0.40505 4.26357
60 5N17 8FK 0.01123 0.41651 4.34783
61 5CHR 4NC 0.01605 0.41593 4.37956
62 3TL1 JRO 0.01044 0.42177 4.40252
63 5B4B LP5 0.001132 0.4461 4.43548
64 4FC7 NAP 0.01664 0.40815 4.65116
65 4FC7 COA 0.01664 0.40815 4.65116
66 3NW7 LGV 0.02397 0.40161 4.65116
67 3SHZ 5CO 0.01826 0.40094 4.65116
68 3R1V AZB 0.006506 0.40681 4.72441
69 1T27 PCW 0.0009467 0.46469 5.03876
70 3CV2 COA 0.0064 0.44388 5.03876
71 4QWT ACD 0.001084 0.44221 5.03876
72 2ZCQ B65 0.01291 0.41328 5.03876
73 2Q8H TF4 0.02045 0.41223 5.03876
74 3MDV CL6 0.01499 0.40016 5.03876
75 1JGS SAL 0.00268 0.4209 5.07246
76 5L2J 70E 0.006662 0.44196 5.10204
77 5L2J 6UL 0.006262 0.44196 5.10204
78 3B6C SDN 0.0002526 0.50435 5.12821
79 1QY8 RDI 0.007309 0.40824 5.20446
80 3OG9 MLT 0.02279 0.40628 5.26316
81 4ORM 2V6 0.02205 0.41546 5.42636
82 4ORM ORO 0.02205 0.41546 5.42636
83 4ORM FMN 0.02205 0.41546 5.42636
84 1TV5 N8E 0.02242 0.4047 5.42636
85 5FUS DAO 0.01311 0.40401 5.42636
86 3GXO MQA 0.02039 0.40257 5.81395
87 1UI0 URA 0.02991 0.40169 5.85366
88 2WZV FMN 0.009439 0.4126 5.95745
89 4ZBR DIF 0.008074 0.41221 6.20155
90 4ZBR NPS 0.008922 0.40905 6.20155
91 5KDX GAL TNR 0.02842 0.40348 6.20155
92 1GHE ACO 0.002858 0.42063 6.21469
93 5N18 8HZ 0.02023 0.40502 6.42202
94 2QHD DAO 0.008253 0.42665 6.55738
95 1BRW URA 0.01054 0.4246 6.58915
96 2VWA PTY 0.01647 0.41917 6.93069
97 3Q8G PEE 0.008663 0.42883 6.97674
98 4YSX E23 0.002382 0.4546 7.69231
99 3HYW DCQ 0.005538 0.44145 7.75194
100 1A05 IPM 0.01789 0.41148 7.75194
101 1XMY ROL 0.01954 0.4035 7.75194
102 4F4P 0SB 0.03586 0.40142 7.75194
103 5MOB A8S 0.008797 0.4164 7.75862
104 3WBG 2AN 0.006433 0.41075 8.49673
105 3KDU NKS 0.0001587 0.50595 8.52713
106 3G9E RO7 0.0005316 0.46639 8.52713
107 3ET3 ET1 0.0002028 0.46383 8.52713
108 3ET1 ET1 0.0002361 0.44989 8.52713
109 2HFP NSI 0.001932 0.42796 8.52713
110 1K7L 544 0.0006914 0.41017 8.52713
111 4RW3 SHV 0.02576 0.40884 8.52713
112 3T03 3T0 0.001808 0.40749 8.52713
113 2Q4X HMH 0.01811 0.41232 8.59729
114 1MLD CIT 0.01455 0.41437 8.91473
115 4BE9 7P9 0.01572 0.41329 8.91473
116 5KAX RHQ 0.01536 0.41316 9.03614
117 2CIG 1DG 0.02409 0.40067 9.43396
118 3JRS A8S 0.002286 0.40339 9.61539
119 5HZ9 5M8 0.002832 0.41903 9.62963
120 3OGN 3OG 0.007432 0.40791 9.67742
121 4WPF 3SN 0.00114 0.41949 9.68992
122 3KDJ A8S 0.004391 0.41079 9.90099
123 3EE4 MYR 0.002586 0.41895 9.90712
124 5OCA 9QZ 0.002224 0.48417 10.3175
125 4I67 G G G RPC 0.003866 0.43375 10.3448
126 1MO9 KPC 0.04931 0.40607 10.4651
127 1DB1 VDX 0.00005469 0.50907 11.6279
128 1N4H REA 0.003547 0.41488 11.6279
129 1N83 CLR 0.003274 0.41973 12.0155
130 5G41 AP5 0.02235 0.40304 12.1076
131 4DK7 0KS 0.000002969 0.54771 12.1457
132 4RC8 STE 0.005394 0.40708 12.1622
133 1NQ7 ARL 0.005299 0.40386 12.2951
134 2PRG BRL 0.001149 0.42227 12.5
135 1GNI OLA 0.02147 0.45079 12.7907
136 2Z7I 742 0.01417 0.42664 13.1783
137 4DXJ IPE 0.01414 0.40012 13.5659
138 4DXJ 0M9 0.01244 0.40012 13.5659
139 4HIA FMN 0.008547 0.41343 13.6364
140 3MBG FAD 0.006808 0.40747 14.3885
141 3B9Z CO2 0.01929 0.42762 14.7287
142 3G4Q MCH 0.0118 0.40617 15.0685
143 3O55 FAD 0.006922 0.40716 16
144 5IR4 ZPE 0.002536 0.44499 17.0543
145 3W54 RNB 0.003798 0.41721 17.0543
146 3G08 FEE 0.02127 0.41028 17.1717
147 1XZ3 ICF 0.01853 0.42228 17.6471
148 5MWE TCE 0.01503 0.41363 18.5714
149 3RET SAL 0.004848 0.42029 19.802
150 3KMR EQN 0.000001472 0.56087 20.3008
151 1L0I PSR 0.02251 0.40156 20.5128
152 2LBD REA 0.00000233 0.55588 20.5993
153 1XAP TTB 0.000003089 0.54066 20.5993
154 4DM8 REA 0.000004947 0.53708 20.5993
155 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.01248 0.41116 20.6897
156 4HBM 0Y7 0.002883 0.42651 20.8333
157 1FCZ 156 0.000001826 0.55808 22.1277
158 1M13 HYF 0.000005711 0.55107 23.2558
159 1NRL SRL 0.00003487 0.49616 23.2558
160 3KO0 TFP 0.002843 0.44939 23.7624
161 4WT2 3UD 0.0001572 0.4193 23.8095
162 4OGN 2U5 0.003655 0.40527 23.8095
163 3BEJ MUF 0.00001068 0.52279 25.6303
164 4LWU 20U 0.0002133 0.48296 25.8824
165 1LNX URI 0.01222 0.42166 25.9259
166 3DCT 064 0.0000315 0.50698 25.9574
167 4OAS 2SW 0.0001534 0.48957 26.0417
168 5ICK FEZ 0.00003996 0.49896 26.6376
169 3RUU 37G 0.000008593 0.46299 26.6376
170 3IPQ 965 0.0000007867 0.48842 26.7442
171 1FBY REA 0.000000923 0.53355 28.8703
172 1FM9 9CR 0.000001624 0.55247 28.9916
173 1FM9 570 0.001318 0.44463 28.9916
174 1RV1 IMZ 0.008238 0.41359 29.4118
175 1DKF BMS 0.0000000609 0.58825 29.6137
176 1DKF OLA 0.000001146 0.58775 29.6137
177 1YOK P6L 0.000009068 0.54883 29.6875
178 1YUC EPH 0.0001213 0.44613 29.8039
179 4POJ 2VP 0.000002273 0.55399 29.8701
180 4M8E 29V 0.000001789 0.53201 29.8701
181 3H0A 9RA 0.000003612 0.53125 30.2632
182 5UNJ RJW 0.0002916 0.47143 31.0204
183 1ZDU P3A 0.0009708 0.40831 31.0204
184 1PZL MYR 0.00007122 0.49345 32.4895
185 1YMT DR9 0.00006932 0.4978 32.9268
186 4QJR PIZ 0.00005651 0.45487 33.0612
187 1HG4 LPP 0.0000174 0.52221 33.3333
188 1G2N EPH 0.00001653 0.51692 33.3333
189 1YP0 PEF 0.00005889 0.47091 33.4728
190 3FS1 MYR 0.00008028 0.46146 33.4783
191 1ZDT PEF 0.00009876 0.4405 33.61
192 1XIU REA 0.000003153 0.55319 35.2174
193 2E2R 2OH 0.0000000007971 0.72956 35.6557
194 1YYE 196 0.000000004228 0.61646 38.3721
195 2I0G I0G 0.000000003042 0.72923 38.5214
196 1U3R 338 0.000000003135 0.68568 41.0788
197 2QA8 GEN 0.00000001475 0.5988 43.0233
198 2QZO KN1 0.0000001662 0.58634 43.0233
199 2BJ4 OHT 0.0000000005285 0.69993 44.0476
200 5AAV GW5 0.00000001475 0.42302 44.0476
201 3UU7 2OH 0.0000001023 0.67746 44.2231
202 3UUA 0CZ 0.00000006162 0.66619 44.2231
203 3UUD EST 0.000000005816 0.61447 44.2231
204 2QE4 JJ3 0.000000003465 0.44777 44.7581
205 4UCC ZKW 0.02716 0.40495 47.0588
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