Receptor
PDB id Resolution Class Description Source Keywords
3OMQ 1.97 Å NON-ENZYME: SIGNAL_HORMONE FRAGMENT-BASED DESIGN OF NOVEL ESTROGEN RECEPTOR LIGANDS HOMO SAPIENS STEROID BINDING PROTEIN BINDING
Ref.: DESIGN AND EVALUATION OF FRAGMENT-LIKE ESTROGEN REC TETRAHYDROISOQUINOLINE LIGANDS FROM A SCAFFOLD-DETE APPROACH. J.MED.CHEM. V. 54 2005 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
W23 A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
281.252 C10 H10 F3 N O3 S c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OLL 1.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF PHOSPHORYLATED ESTROGEN RECEPTOR BETA L BINDING DOMAIN HOMO SAPIENS STEROID BINDING PHOSPHORYLATION HORMONE RECEPTOR-ACTIVATOR
Ref.: SYNTHESIS AND CRYSTAL STRUCTURE OF A PHOSPHORYLATED RECEPTOR LIGAND BINDING DOMAIN. CHEMBIOCHEM V. 11 2251 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 3OMQ - W23 C10 H10 F3 N O3 S c1cc2c(cc1....
2 3OMO - WV7 C11 H10 F3 N O2 c1cc2c(cc1....
3 3OLL - EST C18 H24 O2 C[C@]12CC[....
4 3OLS - EST C18 H24 O2 C[C@]12CC[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 3OMQ - W23 C10 H10 F3 N O3 S c1cc2c(cc1....
50% Homology Family (140)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 5EHJ - 5K5 C23 H26 O2 c1cc(ccc1C....
2 4ZN7 - DES C18 H20 O2 CC/C(=C(/C....
3 5KCT ic50 = 0.43 uM OB7 C26 H24 Cl N O5 S CCN(c1ccc(....
4 5TN6 - 7G1 C18 H24 O2 C[C@]12CC[....
5 5TLD - 6WV C24 H29 N O C[C@]12CC[....
6 5KRA - 6WS C14 H8 Cl4 c1cc(ccc1C....
7 5DIG - 5CE C17 H21 F3 O2 C[C@]12CC[....
8 2FAI Ki = 570 nM 459 C17 H24 O3 CC1CC[C@@]....
9 5TLL - 7EL C13 H10 Cl N O3 c1cc(ccc1c....
10 4ZNS - OFB C24 H19 F O6 S c1cc(cc(c1....
11 2B1Z ic50 = 79 nM 17M C19 H22 O2 C[C@]12CCc....
12 5DRM - 5ET C16 H10 Cl2 O2 S c1cc(c(cc1....
13 5DI7 - 5CQ C17 H24 O2 Cc1cc(ccc1....
14 5DU5 - 5G2 C16 H10 Cl2 O4 S c1cc(c(cc1....
15 5TM4 - 7E3 C29 H27 Cl O8 S c1cc(cc(c1....
16 5TMS - 7FG C27 H30 O3 CCOC(=O)C=....
17 5DXR - 5HW C20 H22 O2 C[C@@H]1CC....
18 2P15 - EZT C27 H29 F3 O2 C[C@]12CC[....
19 4ZNU - 4Q9 C25 H22 O6 S Cc1ccccc1O....
20 5TMZ - 7FQ C26 H32 O3 C[C@]12CC[....
21 5KRL - 6WR C15 H17 Cl O2 c1cc(c(cc1....
22 1X7R ic50 = 360 nM GEN C15 H10 O5 c1cc(ccc1C....
23 5TN7 - 7G2 C13 H10 F N O3 c1cc(c(cc1....
24 5TMO - 7M1 C24 H18 O5 S c1ccc(cc1)....
25 2QR9 - HZ3 C22 H18 O7 COC(=O)C1=....
26 5KRH - 6WN C25 H26 O2 C[C@]12CC[....
27 5DZH - 5KG C21 H24 O3 c1cc(ccc1C....
28 5KCD ic50 = 0.74 uM OB2 C25 H23 N O5 S CN(c1ccccc....
29 5TMM - 7M4 C30 H27 Br O7 S c1cc(ccc1C....
30 5E0W - 5KE C25 H24 O3 c1cc(ccc1[....
31 5TLO - 7EE C26 H29 N O2 C[C@]12CC[....
32 5TLX - 7EH C13 H12 N4 Cn1c2c(cc(....
33 5KRO - 6WW C25 H31 N O C[C@]12CC[....
34 5E19 - 5K7 C22 H24 O4 COC(=O)CC1....
35 5KCE ic50 = 0.45 uM OB3 C25 H22 Cl N O5 S CN(c1ccccc....
36 5DL4 - 5C4 C27 H23 N O2 CC(=C(c1cc....
37 5DVS - 5G7 C20 H17 N O2 Cc1ccccc1N....
38 5DID - 5CK C16 H20 F2 O2 C[C@]12CC[....
39 5KRI - 6WM C25 H30 O2 C[C@]12CC[....
40 5KCW ic50 = 0.19 uM OB9 C26 H22 F3 N O5 S c1ccc(cc1)....
41 5TM8 - 7K6 C31 H31 Br O8 S c1cc(ccc1C....
42 4ZN9 - OBH C24 H22 O6 S c1cc(ccc1C....
43 5KRC - ZER C18 H22 O5 C[C@H]1CCC....
44 1ZKY Ki = 560 nM 689 C18 H24 O3 C[C@H]1C=C....
45 5DXP - 5HX C22 H24 O c1ccc(cc1)....
46 5DMF - 5DG C27 H22 F N O2 CC(=C(c1cc....
47 5TMU - 7FL C20 H22 O2 c1cc(ccc1C....
48 5AAV ic50 = 3.24 nM GW5 C25 H22 O2 CC/C(=C(c1....
49 2B1V Ki = 1.8 uM 458 C16 H20 O3 CC1=CC[C@]....
50 5DUG - 5FV C26 H24 O6 S2 Cc1cc(ccc1....
51 5E0X - 5KD C26 H26 O3 COc1ccc(cc....
52 5KCC - OB1 C24 H21 N O5 S c1ccc(cc1)....
53 4MG5 - 27E C10 Cl10 O C1(=O)C2([....
54 5KCU ic50 = 6.49 uM OB8 C30 H27 N O5 S CCN(c1ccc2....
55 5DLR - 5DJ C20 H16 O2 c1ccc(cc1)....
56 3ERD - DES C18 H20 O2 CC/C(=C(/C....
57 2YJA - EST C18 H24 O2 C[C@]12CC[....
58 5TLU - 7EE C26 H29 N O2 C[C@]12CC[....
59 5DMC - 5DH C21 H15 N O2 c1ccc(cc1)....
60 4ZNT - OBB C24 H19 Br O6 S c1cc(cc(c1....
61 5DXM - 5J0 C22 H24 O2 c1cc(cc(c1....
62 5DK9 - 5CC C28 H25 N O2 CCC(=C(c1c....
63 5TLG - 7EG C19 H15 N O4 c1cc(ccc1c....
64 4MGC - 27M C13 H10 O5 c1cc(c(cc1....
65 5TLP - 7ET C31 H32 F N O6 S c1cc(cc(c1....
66 5U2D - OBH C24 H22 O6 S c1cc(ccc1C....
67 4MG6 - 27G C19 H20 O4 CCCCOC(=O)....
68 5TLV - 7ES C16 H10 F2 O2 S c1cc(c(cc1....
69 5KRM - 6WU C16 H18 F2 O2 C[C@]12CC=....
70 5DUH - 5FT C26 H24 O6 S2 Cc1cc(ccc1....
71 4ZNV - 4Q7 C25 H22 O7 S COc1ccccc1....
72 2QGW - EES C13 H9 Cl N2 O2 c1cc(ccc1n....
73 5KR9 - CUE C15 H8 O5 c1cc2c(cc1....
74 5DTV - 5FS C18 H16 O4 S Cc1cc(ccc1....
75 5DY8 - 5K4 C21 H24 O2 CC[C@H]1CC....
76 5KRK - 6WQ C22 H17 Br O2 c1cc(ccc1C....
77 4PPS - ESE C16 H22 O2 C[C@]12CC[....
78 1L2I - ETC C22 H24 O2 CC[C@@H]1C....
79 5DWG - 5G4 C20 H17 N O3 Cc1ccccc1/....
80 5KD9 ic50 = 0.93 uM OBT C26 H21 Cl F3 N O5 S c1cc(ccc1C....
81 4ZNH - OBC C24 H19 F O6 S c1ccc(c(c1....
82 5DKB - 5C9 C29 H27 N O2 CCC(=C(c1c....
83 5KRF - 6WL C15 H11 F3 N2 O2 Cn1c2c(ccc....
84 2QGT - EED C20 H28 O3 C[C@]12C[C....
85 2QAB - EI1 C15 H14 N2 O2 CCc1c2cc(c....
86 5DYB - 5K2 C23 H20 O2 c1ccc2c(c1....
87 5E15 - 5KA C25 H31 F O3 c1cc(ccc1C....
88 5DKG - 5C7 C25 H26 O2 CC(=C(c1cc....
89 5DUE - 5FY C26 H24 O7 S2 Cc1cc(ccc1....
90 3OS8 - KN0 C21 H15 F3 N2 O2 c1ccc(cc1)....
91 5KCF ic50 = 0.72 uM OB4 C27 H27 N O6 S CCN(c1ccc(....
92 5DXK - 5J1 C22 H26 O2 c1cc(ccc1C....
93 5TLM - 7EM C22 H16 O3 S c1cc(ccc1c....
94 5E14 - 5KB C25 H24 O2 c1ccc(cc1)....
95 5DWJ - 5J2 C19 H14 F N O3 c1cc(ccc1/....
96 5DRJ - 5EU C17 H12 Cl2 O2 S Cc1cc(sc1c....
97 5TM9 - 7KL C27 H21 Cl O7 S c1cc(cc(c1....
98 5TMV - 7FO C24 H19 I O6 S c1cc(ccc1C....
99 5TM5 - 7EV C29 H27 Br O8 S c1cc(ccc1C....
100 5TMT - 7FJ C22 H18 O2 c1ccc2c(c1....
101 5DXQ - 5HZ C22 H24 O2 c1cc(ccc1C....
102 2QXM - PIQ C13 H12 N4 Cn1c2cc(cn....
103 5E1C - 5K8 C24 H26 O6 COC(=O)C([....
104 5TM3 - 7EN C16 H10 Cl2 O3 S c1cc(c(cc1....
105 5TM7 - 7JY C31 H31 Cl O8 S c1cc(cc(c1....
106 5TMR - 7FD C24 H26 O3 CCOC(=O)C=....
107 5DZ0 - 5K0 C20 H22 O2 CC1CCC(=C(....
108 5DP0 - 5ES C26 H20 F N O2 c1cc(cc(c1....
109 5TLT - 7ED C42 H50 O8 CC[C@H](c1....
110 4PXM - EST C18 H24 O2 C[C@]12CC[....
111 5TN4 - 7FZ C17 H18 O2 Cc1cc(cc(c....
112 5TMW - 7FP C26 H23 N O7 S CC(=O)Nc1c....
113 5DYD - 5K1 C20 H22 O2 S CS[C@H]1CC....
114 5TLF - 7EF C19 H17 F3 N2 O2 CC(=CCn1c(....
115 5DZ3 - 5JX C20 H21 F O2 c1cc(ccc1C....
116 5TN1 - 7FR C27 H33 N O CC(C)c1ccc....
117 5DWI - 5G3 C19 H14 Cl N O3 c1ccc(c(c1....
118 5TN5 - 7G0 C16 H22 O2 C[C@]12CC[....
119 2QSE - 1HP C13 H12 N4 O Cn1c2cc(cn....
120 5TML - 7E1 C30 H27 Cl O7 S c1cc(cc(c1....
121 5DZI - 5KF C21 H24 O3 c1cc(ccc1C....
122 5DWE - 5G5 C19 H14 Cl N O2 c1ccc(c(c1....
123 4DMA - 0L8 C17 H13 Br O3 c1cc(ccc1c....
124 5TLY - 7ER C16 H10 F2 O4 S c1cc(c(cc1....
125 4ZNW - OBM C24 H19 Br O6 S c1cc(ccc1C....
126 5TMQ - 7M7 C24 H17 Br O5 S c1cc(ccc1c....
127 5EI1 - 5OR C13 H9 I N2 O2 c1cc(ccc1c....
128 5DZ1 - 5JY C21 H24 O2 CCC1CCC(=C....
129 5DIE - 5CJ C16 H19 F3 O2 C[C@]12CC[....
130 3OMQ - W23 C10 H10 F3 N O3 S c1cc2c(cc1....
131 3OMO - WV7 C11 H10 F3 N O2 c1cc2c(cc1....
132 3OLL - EST C18 H24 O2 C[C@]12CC[....
133 3OLS - EST C18 H24 O2 C[C@]12CC[....
134 1X7J ic50 = 9 nM GEN C15 H10 O5 c1cc(ccc1C....
135 1X78 ic50 = 14 nM 244 C16 H11 N O3 c1cc(ccc1c....
136 1U3R ic50 = 5 nM 338 C17 H11 N O3 c1cc2c(ccc....
137 1X7B ic50 = 4.1 nM 041 C15 H10 F N O3 C=Cc1cc(cc....
138 4J26 - EST C18 H24 O2 C[C@]12CC[....
139 1YYE ic50 = 2.9 nM 196 C17 H10 F N O2 c1cc(cc2c1....
140 4J24 - EST C18 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: W23; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 W23 1 1
2 WV7 0.508772 0.634921
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OLL; Ligand: EST; Similar sites found: 123
This union binding pocket(no: 1) in the query (biounit: 3oll.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.002618 0.46559 None
2 1XZ3 ICF 0.003591 0.46501 None
3 3KO0 TFP 0.01211 0.42433 None
4 2ZFU SAH 0.005967 0.41403 None
5 2Z77 NCA 0.01353 0.41036 None
6 5N8V KZZ 0.01161 0.40913 None
7 2CB8 MYA 0.02105 0.40427 None
8 1L0I PSR 0.03135 0.40156 None
9 2F2G HMH 0.00587 0.43619 1.80995
10 2Q4X HMH 0.01264 0.4164 1.80995
11 4O4Z N2O 0.02842 0.40284 1.94805
12 4ZWP M44 0.01266 0.41181 2.08333
13 4B7P 9UN 0.004181 0.44883 2.17391
14 5UC9 MYR 0.02021 0.40435 2.21239
15 1J78 OLA 0.001486 0.47251 2.5
16 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.00455 0.45249 2.5
17 5HCN DAO 0.01838 0.40363 2.5
18 3Q8G PEE 0.04621 0.4021 2.5
19 1QY8 RDI 0.002078 0.42661 2.60223
20 2Q8H TF4 0.004877 0.43418 2.91667
21 4RW3 PLM 0.04441 0.4107 2.91667
22 3HPY MCT 0.01857 0.4034 2.91667
23 3EWK FAD 0.00593 0.41046 3.0837
24 4XBT 3ZQ 0.007475 0.40974 3.22581
25 1R6N 434 0.01571 0.40991 3.31754
26 2UUU PL3 0.04355 0.40605 3.33333
27 2PYW SR1 0.02071 0.40118 3.33333
28 4K7O EKZ 0.01805 0.40483 3.57143
29 5CX8 TG6 0.01876 0.40641 3.75
30 2WT9 NIO 0.02194 0.40129 3.82979
31 3WBG 2AN 0.007374 0.40221 3.92157
32 4XB4 45D 0.00469 0.42054 3.94737
33 2JHP GUN 0.007573 0.41666 4.16667
34 3NV6 CAM 0.007603 0.41173 4.16667
35 1JQI FAD 0.01717 0.41108 4.16667
36 2W3L DRO 0.01733 0.40774 4.16667
37 4RJD TFP 0.008484 0.41204 4.54545
38 3LXI CAM 0.002797 0.44663 4.58333
39 3GXO MQA 0.01478 0.40397 4.60705
40 4F4P 0SB 0.0177 0.42541 5
41 2Q2Y ADP 0.02013 0.4097 5
42 2Q2Y MKR 0.01922 0.4097 5
43 2WTN FER 0.01149 0.40934 5
44 3B99 U51 0.007739 0.40904 5
45 3KP6 SAL 0.005733 0.44248 5.29801
46 1YC4 43P 0.0005043 0.44055 5.30303
47 4URN NOV 0.01331 0.4107 5.33333
48 5HWK BEZ 0.01701 0.40586 5.41667
49 5OCA 9QZ 0.009904 0.42634 5.55556
50 3O55 FAD 0.008907 0.41244 5.6
51 1OQC FAD 0.008674 0.40993 5.6
52 4QEK GLC 0.03134 0.40235 5.98007
53 4WQ2 3SU 0.004694 0.4041 6.35838
54 2WCJ M21 0.006338 0.41455 7.0922
55 2HHP FLC 0.00009095 0.53495 7.91667
56 3HP9 CF1 0.007051 0.43118 7.91667
57 4XNV BUR 0.01907 0.40544 7.91667
58 3G08 FEE 0.03151 0.41059 8.08081
59 4WGF HX2 0.005988 0.42106 8.29268
60 3G9E RO7 0.0001635 0.50432 8.33333
61 1TV5 N8E 0.01153 0.41386 8.33333
62 2J07 FAD 0.04584 0.40018 8.33333
63 4G28 0W8 0.003112 0.40028 8.72483
64 2QZT PLM 0.005425 0.42535 9.00901
65 4MRP GSH 0.02133 0.41899 9.16667
66 3MBG FAD 0.01116 0.40788 9.16667
67 1NF8 BOG 0.003256 0.45091 9.17874
68 1JR8 FAD 0.006706 0.41343 9.40171
69 1JGS SAL 0.00186 0.4262 9.42029
70 1XVB 3BR 0.007696 0.41338 9.58333
71 4RQL SNE 0.01022 0.41185 9.58333
72 3R9V DXC 0.02221 0.40255 9.58333
73 1NQ7 ARL 0.003258 0.4031 10.8333
74 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.006763 0.4348 10.8787
75 5KOD IAC 0.001431 0.45826 12.0833
76 1DTL BEP 0.01168 0.4007 13.6646
77 1DB1 VDX 0.00002768 0.53944 13.75
78 3P2H MTA 0.01594 0.41079 13.9303
79 4P3H 25G 0.004442 0.40127 13.9896
80 3UVD MB3 0.0164 0.40832 20.1613
81 1M13 HYF 0.0009872 0.46439 20.4167
82 2YLD CMO 0.00918 0.41976 21.2598
83 2BP1 FLC 0.007079 0.4365 23.3333
84 4DK7 0KS 0.00001974 0.49782 25.4167
85 3GYT DL4 0.0000462 0.44808 25.4167
86 3AQT RCO 0.008372 0.42625 26.3158
87 3B1M KRC 0.001348 0.4066 26.3158
88 2Y69 CHD 0.01796 0.40534 27.1429
89 3DCT 064 0.000009607 0.46225 28.5714
90 3RUU 37G 0.000004718 0.45308 29.6943
91 5ICK FEZ 0.0003781 0.44593 29.6943
92 1N83 CLR 0.000701 0.40316 30
93 3EE4 MYR 0.003151 0.42663 31.5789
94 2C91 TLA 0.024 0.40478 31.5789
95 3BQD DAY 0.00000008116 0.63489 33.75
96 5HCV 60R 0.0000000001204 0.68902 34.1667
97 2A3I C0R 0.0000000004402 0.65214 34.1667
98 1HG4 LPP 0.000001673 0.47165 35.8333
99 1G2N EPH 0.00001144 0.54207 35.9848
100 4FHT DHB 0.01624 0.40956 36.8421
101 2LBD REA 0.00005162 0.44568 38.75
102 1XAP TTB 0.000005374 0.50929 39.1667
103 1FCZ 156 0.00002042 0.46488 39.5745
104 1FBY REA 0.0000001751 0.53824 41.4226
105 1YUC EPH 0.0000002797 0.51779 41.6667
106 3KDU NKS 0.00004299 0.54905 42.1053
107 5XNA SHV 0.004906 0.4339 42.1053
108 2XMY CDK 0.02201 0.42383 42.1053
109 3FEI CTM 0.000617 0.40943 42.1053
110 1DKF OLA 0.0000001314 0.62131 42.4893
111 1DKF BMS 0.000002718 0.50473 42.4893
112 3H0A 9RA 0.00000005635 0.63576 42.9825
113 3H0A D30 0.005136 0.42503 42.9825
114 1YMT DR9 0.000008845 0.55561 45
115 1YP0 PEF 0.000002542 0.50064 45.1883
116 3FS1 MYR 0.000000022 0.6469 45.2174
117 4QJR PIZ 0.000006556 0.46958 46.1224
118 1ZDT PEF 0.000001197 0.48573 46.888
119 1SBR VIB 0.006811 0.42538 47.3684
120 1GVE CIT 0.01053 0.41844 47.3684
121 5UNJ RJW 0.0000004002 0.59112 48.3333
122 1YOK P6L 0.00000009019 0.46514 48.3333
123 1ZDU P3A 0.000001485 0.48441 48.75
Pocket No.: 2; Query (leader) PDB : 3OLL; Ligand: EST; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 3oll.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01224 0.4051 None
2 1E4I NFG 0.01916 0.40246 4.16667
3 3TDC 0EU 0.04924 0.40747 11.6667
Pocket No.: 3; Query (leader) PDB : 3OLL; Ligand: EST; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3oll.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3OLL; Ligand: EST; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3oll.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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