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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EST A:600;
B:600;
Valid;
Valid;
none;
none;
submit data
272.382 C18 H24 O2 C[C@]...
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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 286 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 (140)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 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 2JF9 - OHT C26 H29 N O2 CC/C(=C(c1....
69 5TLV - 7ES C16 H10 F2 O2 S c1cc(c(cc1....
70 5KRM - 6WU C16 H18 F2 O2 C[C@]12CC=....
71 5DUH - 5FT C26 H24 O6 S2 Cc1cc(ccc1....
72 4ZNV - 4Q7 C25 H22 O7 S COc1ccccc1....
73 2QGW - EES C13 H9 Cl N2 O2 c1cc(ccc1n....
74 5KR9 - CUE C15 H8 O5 c1cc2c(cc1....
75 5DTV - 5FS C18 H16 O4 S Cc1cc(ccc1....
76 5DY8 - 5K4 C21 H24 O2 CC[C@H]1CC....
77 5KRK - 6WQ C22 H17 Br O2 c1cc(ccc1C....
78 4PPS - ESE C16 H22 O2 C[C@]12CC[....
79 1L2I - ETC C22 H24 O2 CC[C@@H]1C....
80 5DWG - 5G4 C20 H17 N O3 Cc1ccccc1/....
81 5KD9 ic50 = 0.93 uM OBT C26 H21 Cl F3 N O5 S c1cc(ccc1C....
82 4ZNH - OBC C24 H19 F O6 S c1ccc(c(c1....
83 5DKB - 5C9 C29 H27 N O2 CCC(=C(c1c....
84 5KRF - 6WL C15 H11 F3 N2 O2 Cn1c2c(ccc....
85 2QGT - EED C20 H28 O3 C[C@]12C[C....
86 2QAB - EI1 C15 H14 N2 O2 CCc1c2cc(c....
87 5DYB - 5K2 C23 H20 O2 c1ccc2c(c1....
88 5E15 - 5KA C25 H31 F O3 c1cc(ccc1C....
89 5DKG - 5C7 C25 H26 O2 CC(=C(c1cc....
90 5DUE - 5FY C26 H24 O7 S2 Cc1cc(ccc1....
91 3OS8 - KN0 C21 H15 F3 N2 O2 c1ccc(cc1)....
92 5KCF ic50 = 0.72 uM OB4 C27 H27 N O6 S CCN(c1ccc(....
93 5DXK - 5J1 C22 H26 O2 c1cc(ccc1C....
94 5TLM - 7EM C22 H16 O3 S c1cc(ccc1c....
95 5E14 - 5KB C25 H24 O2 c1ccc(cc1)....
96 5DWJ - 5J2 C19 H14 F N O3 c1cc(ccc1/....
97 5DRJ - 5EU C17 H12 Cl2 O2 S Cc1cc(sc1c....
98 5TM9 - 7KL C27 H21 Cl O7 S c1cc(cc(c1....
99 5TMV - 7FO C24 H19 I O6 S c1cc(ccc1C....
100 5TM5 - 7EV C29 H27 Br O8 S c1cc(ccc1C....
101 5TMT - 7FJ C22 H18 O2 c1ccc2c(c1....
102 5DXQ - 5HZ C22 H24 O2 c1cc(ccc1C....
103 2QXM - PIQ C13 H12 N4 Cn1c2cc(cn....
104 5E1C - 5K8 C24 H26 O6 COC(=O)C([....
105 5TM3 - 7EN C16 H10 Cl2 O3 S c1cc(c(cc1....
106 5TM7 - 7JY C31 H31 Cl O8 S c1cc(cc(c1....
107 5TMR - 7FD C24 H26 O3 CCOC(=O)C=....
108 5DZ0 - 5K0 C20 H22 O2 CC1CCC(=C(....
109 5DP0 - 5ES C26 H20 F N O2 c1cc(cc(c1....
110 5TLT - 7ED C42 H50 O8 CC[C@H](c1....
111 4PXM - EST C18 H24 O2 C[C@]12CC[....
112 5TN4 - 7FZ C17 H18 O2 Cc1cc(cc(c....
113 5TMW - 7FP C26 H23 N O7 S CC(=O)Nc1c....
114 5DYD - 5K1 C20 H22 O2 S CS[C@H]1CC....
115 5TLF - 7EF C19 H17 F3 N2 O2 CC(=CCn1c(....
116 5DZ3 - 5JX C20 H21 F O2 c1cc(ccc1C....
117 5TN1 - 7FR C27 H33 N O CC(C)c1ccc....
118 5DWI - 5G3 C19 H14 Cl N O3 c1ccc(c(c1....
119 5TN5 - 7G0 C16 H22 O2 C[C@]12CC[....
120 2QSE - 1HP C13 H12 N4 O Cn1c2cc(cn....
121 5TML - 7E1 C30 H27 Cl O7 S c1cc(cc(c1....
122 5DZI - 5KF C21 H24 O3 c1cc(ccc1C....
123 5DWE - 5G5 C19 H14 Cl N O2 c1ccc(c(c1....
124 4DMA - 0L8 C17 H13 Br O3 c1cc(ccc1c....
125 5TLY - 7ER C16 H10 F2 O4 S c1cc(c(cc1....
126 4ZNW - OBM C24 H19 Br O6 S c1cc(ccc1C....
127 5TMQ - 7M7 C24 H17 Br O5 S c1cc(ccc1c....
128 5EI1 - 5OR C13 H9 I N2 O2 c1cc(ccc1c....
129 5DZ1 - 5JY C21 H24 O2 CCC1CCC(=C....
130 5DIE - 5CJ C16 H19 F3 O2 C[C@]12CC[....
131 6CBZ - EST C18 H24 O2 C[C@]12CC[....
132 3OLL - EST C18 H24 O2 C[C@]12CC[....
133 3OLS - EST C18 H24 O2 C[C@]12CC[....
134 1X78 ic50 = 14 nM 244 C16 H11 N O3 c1cc(ccc1c....
135 1U3S ic50 = 1.4 nM 797 C17 H11 N O3 c1cc(cc2c1....
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[....
50% Homology Family (142)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 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 2JF9 - OHT C26 H29 N O2 CC/C(=C(c1....
69 5TLV - 7ES C16 H10 F2 O2 S c1cc(c(cc1....
70 5KRM - 6WU C16 H18 F2 O2 C[C@]12CC=....
71 5DUH - 5FT C26 H24 O6 S2 Cc1cc(ccc1....
72 4ZNV - 4Q7 C25 H22 O7 S COc1ccccc1....
73 2QGW - EES C13 H9 Cl N2 O2 c1cc(ccc1n....
74 5KR9 - CUE C15 H8 O5 c1cc2c(cc1....
75 5DTV - 5FS C18 H16 O4 S Cc1cc(ccc1....
76 5DY8 - 5K4 C21 H24 O2 CC[C@H]1CC....
77 5KRK - 6WQ C22 H17 Br O2 c1cc(ccc1C....
78 4PPS - ESE C16 H22 O2 C[C@]12CC[....
79 1L2I - ETC C22 H24 O2 CC[C@@H]1C....
80 5DWG - 5G4 C20 H17 N O3 Cc1ccccc1/....
81 5KD9 ic50 = 0.93 uM OBT C26 H21 Cl F3 N O5 S c1cc(ccc1C....
82 4ZNH - OBC C24 H19 F O6 S c1ccc(c(c1....
83 5DKB - 5C9 C29 H27 N O2 CCC(=C(c1c....
84 5KRF - 6WL C15 H11 F3 N2 O2 Cn1c2c(ccc....
85 2QGT - EED C20 H28 O3 C[C@]12C[C....
86 2QAB - EI1 C15 H14 N2 O2 CCc1c2cc(c....
87 5DYB - 5K2 C23 H20 O2 c1ccc2c(c1....
88 5E15 - 5KA C25 H31 F O3 c1cc(ccc1C....
89 5DKG - 5C7 C25 H26 O2 CC(=C(c1cc....
90 5DUE - 5FY C26 H24 O7 S2 Cc1cc(ccc1....
91 3OS8 - KN0 C21 H15 F3 N2 O2 c1ccc(cc1)....
92 5KCF ic50 = 0.72 uM OB4 C27 H27 N O6 S CCN(c1ccc(....
93 5DXK - 5J1 C22 H26 O2 c1cc(ccc1C....
94 5TLM - 7EM C22 H16 O3 S c1cc(ccc1c....
95 5E14 - 5KB C25 H24 O2 c1ccc(cc1)....
96 5DWJ - 5J2 C19 H14 F N O3 c1cc(ccc1/....
97 5DRJ - 5EU C17 H12 Cl2 O2 S Cc1cc(sc1c....
98 5TM9 - 7KL C27 H21 Cl O7 S c1cc(cc(c1....
99 5TMV - 7FO C24 H19 I O6 S c1cc(ccc1C....
100 5TM5 - 7EV C29 H27 Br O8 S c1cc(ccc1C....
101 5TMT - 7FJ C22 H18 O2 c1ccc2c(c1....
102 5DXQ - 5HZ C22 H24 O2 c1cc(ccc1C....
103 2QXM - PIQ C13 H12 N4 Cn1c2cc(cn....
104 5E1C - 5K8 C24 H26 O6 COC(=O)C([....
105 5TM3 - 7EN C16 H10 Cl2 O3 S c1cc(c(cc1....
106 5TM7 - 7JY C31 H31 Cl O8 S c1cc(cc(c1....
107 5TMR - 7FD C24 H26 O3 CCOC(=O)C=....
108 5DZ0 - 5K0 C20 H22 O2 CC1CCC(=C(....
109 5DP0 - 5ES C26 H20 F N O2 c1cc(cc(c1....
110 5TLT - 7ED C42 H50 O8 CC[C@H](c1....
111 4PXM - EST C18 H24 O2 C[C@]12CC[....
112 5TN4 - 7FZ C17 H18 O2 Cc1cc(cc(c....
113 5TMW - 7FP C26 H23 N O7 S CC(=O)Nc1c....
114 5DYD - 5K1 C20 H22 O2 S CS[C@H]1CC....
115 5TLF - 7EF C19 H17 F3 N2 O2 CC(=CCn1c(....
116 5DZ3 - 5JX C20 H21 F O2 c1cc(ccc1C....
117 5TN1 - 7FR C27 H33 N O CC(C)c1ccc....
118 5DWI - 5G3 C19 H14 Cl N O3 c1ccc(c(c1....
119 5TN5 - 7G0 C16 H22 O2 C[C@]12CC[....
120 2QSE - 1HP C13 H12 N4 O Cn1c2cc(cn....
121 5TML - 7E1 C30 H27 Cl O7 S c1cc(cc(c1....
122 5DZI - 5KF C21 H24 O3 c1cc(ccc1C....
123 5DWE - 5G5 C19 H14 Cl N O2 c1ccc(c(c1....
124 4DMA - 0L8 C17 H13 Br O3 c1cc(ccc1c....
125 5TLY - 7ER C16 H10 F2 O4 S c1cc(c(cc1....
126 4ZNW - OBM C24 H19 Br O6 S c1cc(ccc1C....
127 5TMQ - 7M7 C24 H17 Br O5 S c1cc(ccc1c....
128 5EI1 - 5OR C13 H9 I N2 O2 c1cc(ccc1c....
129 5DZ1 - 5JY C21 H24 O2 CCC1CCC(=C....
130 5DIE - 5CJ C16 H19 F3 O2 C[C@]12CC[....
131 6CBZ - EST C18 H24 O2 C[C@]12CC[....
132 3OMQ - W23 C10 H10 F3 N O3 S c1cc2c(cc1....
133 3OMO - WV7 C11 H10 F3 N O2 c1cc2c(cc1....
134 3OLL - EST C18 H24 O2 C[C@]12CC[....
135 3OLS - EST C18 H24 O2 C[C@]12CC[....
136 1X78 ic50 = 14 nM 244 C16 H11 N O3 c1cc(ccc1c....
137 1U3S ic50 = 1.4 nM 797 C17 H11 N O3 c1cc(cc2c1....
138 1U3R ic50 = 5 nM 338 C17 H11 N O3 c1cc2c(ccc....
139 1X7B ic50 = 4.1 nM 041 C15 H10 F N O3 C=Cc1cc(cc....
140 4J26 - EST C18 H24 O2 C[C@]12CC[....
141 1YYE ic50 = 2.9 nM 196 C17 H10 F N O2 c1cc(cc2c1....
142 4J24 - EST C18 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EST; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 EST 1 1
2 ECS 0.626866 0.916667
3 ESL 0.614286 0.916667
4 ESZ 0.597222 0.837838
5 ESM 0.597222 0.868421
6 6WV 0.582278 0.738095
7 6WW 0.582278 0.608696
8 J3Z 0.56338 0.882353
9 HE7 0.547619 0.846154
10 3WF 0.546667 0.942857
11 6WM 0.518072 0.885714
12 7FQ 0.505882 0.794872
13 E2B 0.467391 0.688889
14 7EE 0.465909 0.75
15 6WN 0.45977 0.763158
16 7FR 0.454545 0.622222
17 EED 0.451219 0.785714
18 EZT 0.412371 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OLL; Ligand: EST; Similar sites found with APoc: 281
This union binding pocket(no: 1) in the query (biounit: 3oll.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 1UO5 PIH None
3 1XZ3 ICF None
4 1HBK MYR None
5 4V1F BQ1 None
6 5CSD ACD None
7 1MID LAP None
8 3KO0 TFP None
9 3E85 BSU None
10 2ZFU SAH None
11 1UO4 PIH None
12 3GWN FAD None
13 2Z77 NCA None
14 3IS2 FAD None
15 5N8V KZZ None
16 5XJ7 87O None
17 2CB8 MYA None
18 2HJ3 FAD None
19 4WG0 CHD None
20 3D72 FAD None
21 5TVI MYR None
22 1L0I PSR None
23 2P7Q GG6 None
24 4DDY DN6 1.25
25 6D28 NEC 1.25
26 3X01 AMP 1.25
27 4DE3 DN8 1.25
28 2GFD RDA 1.27119
29 3W54 RNB 1.66667
30 5U97 PIT 1.66667
31 3SFI 3SF 1.69492
32 2F2G HMH 1.80995
33 2Q4X HMH 1.80995
34 3NJ4 AFX 1.83908
35 5Y02 HBX 1.86916
36 4O4Z N2O 1.94805
37 3IIS PID 1.98676
38 2CIX CEJ 2.08333
39 5OHJ 9VE 2.08333
40 4ZWP M44 2.08333
41 5Z3I ADE 2.08333
42 5J32 IPM 2.08333
43 5T67 JHZ 2.08333
44 4B7P 9UN 2.17391
45 1DQE BOM 2.18978
46 5UC9 MYR 2.21239
47 4BVM VCA 2.25564
48 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.5
49 1J78 OLA 2.5
50 3H78 BE2 2.5
51 5B4B LP5 2.5
52 3PFD FDA 2.5
53 5AZC PGT 2.5
54 3WYJ H78 2.5
55 1OLM VTQ 2.5
56 5HCN DAO 2.5
57 6AYI C3G 2.51256
58 4ZVV GN0 2.91667
59 4ZVV NAD 2.91667
60 2CDC XYS 2.91667
61 3R9C ECL 2.91667
62 3WDM ADN 2.91667
63 3G5D 1N1 2.91667
64 4RW3 PLM 2.91667
65 3HPY MCT 2.91667
66 2Q8G AZX 2.91667
67 3EWK FAD 3.0837
68 5X13 HC4 3.19149
69 1R6N 434 3.31754
70 2GWH PCI 3.33333
71 2X5W K2B 3.33333
72 2UUU PL3 3.33333
73 3VZS CAA 3.33333
74 1AUA BOG 3.33333
75 2PYW SR1 3.33333
76 1WEI ADE 3.55556
77 4K7O EKZ 3.57143
78 6CB2 OLC 3.75
79 2VPY PCI 3.75
80 1FX8 BOG 3.75
81 5CX8 TG6 3.75
82 2WT9 NIO 3.82979
83 3WBG 2AN 3.92157
84 4XB4 45D 3.94737
85 5UC4 83S 4.09091
86 6DIO CIT 4.16667
87 3D9F FAD 4.16667
88 3D9F N6C 4.16667
89 2JHP GUN 4.16667
90 3NV6 CAM 4.16667
91 1JQI FAD 4.16667
92 2W3L DRO 4.16667
93 3ZQE DXC 4.16667
94 5I8F ML1 4.24242
95 5HZ9 5M8 4.44444
96 4RJD TFP 4.54545
97 4OGQ 7PH 4.58333
98 5IUY BOG 4.58333
99 3LXI CAM 4.58333
100 2YFB SIN 4.58333
101 3RMK BML 4.58333
102 5V3Y 5V8 4.58333
103 3GXO MQA 4.60705
104 3VVY ET 4.63918
105 6B5Q PPI CZS 2KY MLY 1XY 4.88889
106 4F4P 0SB 5
107 6BR8 6OU 5
108 5NM7 GLY 5
109 2Q2Y ADP 5
110 2Q2Y MKR 5
111 2WTN FER 5
112 1UUO FMN 5
113 1UUO ORO 5
114 1UUO BRF 5
115 3B99 U51 5
116 6G5Q EMZ 5
117 2XCG XCG 5
118 4YRD 3IT 5
119 2YI0 YI0 5.24017
120 3KP6 SAL 5.29801
121 1YC4 43P 5.30303
122 4URN NOV 5.33333
123 3W5N RAM 5.41667
124 3F3E LEU 5.41667
125 2D09 FLV 5.41667
126 5HWK BEZ 5.41667
127 5HGR 45D 5.41667
128 5OCA 9QZ 5.55556
129 1TIQ COA 5.55556
130 3O55 FAD 5.6
131 1OQC FAD 5.6
132 4WT2 3UD 5.71429
133 3O01 DXC 5.83333
134 5X3R 7Y3 5.85366
135 4QEK GLC 5.98007
136 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 6
137 5WL1 CUY 6.06061
138 3WHB DCC 6.18557
139 3TKY N7I 6.25
140 4OAS 2SW 6.25
141 5L2R MLA 6.25
142 4WQ2 3SU 6.35838
143 5OSW DIU 6.66667
144 4LY9 1YY 6.66667
145 4LY9 S6P 6.66667
146 5DEY 59T 6.66667
147 4JGX PLM 6.97674
148 1RV1 IMZ 7.05882
149 3GZ9 D32 7.08333
150 5EK3 5PK 7.08333
151 4M73 M72 7.08333
152 5OKL PAM 7.08333
153 2OZ5 7XY 7.08333
154 4M73 SAH 7.08333
155 2WCJ M21 7.0922
156 4XOQ F42 7.24638
157 2BHW NEX 7.32759
158 2BHW XAT 7.32759
159 4QXB OGA 7.35294
160 2HZL PYR 7.5
161 1FK5 OLA 7.52688
162 2D5X L35 7.53425
163 1UVC STE 7.69231
164 2HHP FLC 7.91667
165 3HP9 CF1 7.91667
166 4XNV BUR 7.91667
167 4JX1 CAH 7.9646
168 3G08 FEE 8.08081
169 3QUZ QUV 8.08081
170 4WGF HX2 8.29268
171 2P4Y C03 8.33333
172 3G9E RO7 8.33333
173 1TV5 N8E 8.33333
174 3NDJ SAH 8.33333
175 3NDJ JHZ 8.33333
176 3DST GRG 8.33333
177 2J07 FAD 8.33333
178 2J07 HDF 8.33333
179 5V03 658 8.72483
180 2QZT PLM 9.00901
181 4MRP GSH 9.16667
182 3MBG FAD 9.16667
183 3QPB URA 9.16667
184 1NF8 BOG 9.17874
185 4D7M TDC 9.21659
186 1JR8 FAD 9.40171
187 1JGS SAL 9.42029
188 1EWF PC1 9.58333
189 1XVB 3BR 9.58333
190 4RQL SNE 9.58333
191 3R9V DXC 9.58333
192 2BCG GER 9.70874
193 1BGQ RDC 10.2222
194 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 10.3448
195 1GZ4 FUM 10.5263
196 4PJT 2YQ 10.5263
197 1NQ7 ARL 10.8333
198 5IM3 DTP 10.8333
199 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 10.8787
200 4XCP PLM 11.1765
201 4URX FK1 11.6667
202 3ABA FLI 11.6667
203 5KOD IAC 12.0833
204 4WO4 JLS 12.0833
205 4XIZ LPP 12.9412
206 1DTL BEP 13.6646
207 1DB1 VDX 13.75
208 3P2H MTA 13.9303
209 3NJQ NJQ 13.9896
210 4P3H 25G 13.9896
211 5ZBL AMP 14.2857
212 3UP3 XCA 14.5833
213 5N26 CPT 14.8352
214 4KWD JF2 18.3333
215 3UVD MB3 20.1613
216 1M13 HYF 20.4167
217 2A1L PCW 21.0526
218 2YLD CMO 21.2598
219 2BP1 FLC 23.3333
220 4DK7 0KS 25.4167
221 3GYT DL4 25.4167
222 3AQT RCO 26.3158
223 3B1M KRC 26.3158
224 5LIA 6XN 26.3158
225 5B0I BOG 26.3158
226 2Y69 CHD 27.1429
227 3DCT 064 28.5714
228 3RUU 37G 29.6943
229 5ICK FEZ 29.6943
230 1N83 CLR 30
231 6A0S NDP 31.5789
232 3EE4 MYR 31.5789
233 3OID TCL 31.5789
234 2BTO GTP 31.5789
235 2WOR 2AN 31.5789
236 1T0S BML 31.5789
237 2C91 TLA 31.5789
238 2QV6 GTP 31.5789
239 5J6A P46 31.5789
240 3BQD DAY 33.75
241 5HCV 60R 34.1667
242 2A3I C0R 34.1667
243 1HG4 LPP 35.8333
244 1G2N EPH 35.9848
245 4G86 BNT 36.8421
246 4FHT DHB 36.8421
247 4WAS COO 36.8421
248 2LBD REA 38.75
249 4OIV XX9 38.9381
250 1XAP TTB 39.1667
251 1FCZ 156 39.5745
252 5Z84 CHD 41.3043
253 5ZCO CHD 41.3043
254 5W97 CHD 41.3043
255 1YUC EPH 41.6667
256 6AD9 KK4 41.6667
257 3KDU NKS 42.1053
258 3FEI CTM 42.1053
259 5XNA SHV 42.1053
260 2XMY CDK 42.1053
261 2GTF P1R 42.1053
262 4Y9J UCC 42.1053
263 2XN3 ID8 42.1053
264 4Y9J FAD 42.1053
265 1T27 PCW 42.1053
266 1DKF OLA 42.4893
267 1DKF BMS 42.4893
268 3OKI OKI 42.8571
269 3H0A 9RA 42.9825
270 3H0A D30 42.9825
271 1YMT DR9 45
272 1YP0 PEF 45.1883
273 3FS1 MYR 45.2174
274 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 45.2174
275 4QJR PIZ 46.1224
276 1ZDT PEF 46.888
277 1SBR VIB 47.3684
278 1GVE CIT 47.3684
279 1YOK P6L 48.3333
280 5UNJ RJW 48.3333
281 1ZDU P3A 48.75
Pocket No.: 2; Query (leader) PDB : 3OLL; Ligand: EST; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 3oll.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2F7A BEZ 1.72414
2 4BVM PLM 2.25564
3 4IAE 1DX 3.7037
4 5TO8 7FM 3.75
5 2Q6B HR2 3.75
6 1J1R ADE 3.75
7 2ZJ1 ARJ 4.16667
8 2ZJ1 NAD 4.16667
9 1E4I NFG 4.16667
10 3OTH CLJ 5.41667
11 1M1B SPV 7.5
12 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 8.08081
13 4S28 AIR 9.16667
14 4S28 SAH 9.16667
15 4OR7 25U 9.69697
16 1MFI FHC 11.4035
17 3TDC 0EU 11.6667
18 6BVK EAV 11.976
19 6BVM EBV 11.976
20 5UR1 YY9 42.1053
Pocket No.: 3; Query (leader) PDB : 3OLL; Ligand: EST; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3OLL; Ligand: EST; Similar sites found with APoc: 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 Sequence Similarity
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