Receptor
PDB id Resolution Class Description Source Keywords
1X7J 2.3 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH GENISTEIN HOMO SAPIENS ESTROGEN RECEPTOR ESTROGEN RECEPTOR BETA ER-BETA ER ESTROGEN NUCLEAR RECEPTOR TRANSCRIPTION FACTOR AGONIST
Ref.: UNDERSTANDING THE SELECTIVITY OF GENISTEIN FOR HUMAN ESTROGEN RECEPTOR-BETA USING X-RAY CRYSTALLOGRAPHY AND COMPUTATIONAL METHODS STRUCTURE V. 12 2197 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GEN A:201;
B:202;
Valid;
Valid;
none;
none;
ic50 = 9 nM
270.237 C15 H10 O5 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U3R 2.21 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-338 HOMO SAPIENS ESTROGEN RECEPTOR ESTROGEN RECEPTOR BETA ER-BETA ER ESTROGEN NUCLEAR RECEPTOR TRANSCRIPTION FACTOR AGONIST
Ref.: DESIGN AND SYNTHESIS OF ARYL DIPHENOLIC AZOLES AS POTENT AND SELECTIVE ESTROGEN RECEPTOR-BETA LIGANDS. J.MED.CHEM. V. 47 5021 2004
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1X76 ic50 = 1.9 nM 697 C15 H9 N O3 c1cc(ccc1c....
2 1ZAF ic50 = 20 nM 789 C15 H9 Br O3 c1cc(ccc1C....
3 1X7J ic50 = 9 nM GEN C15 H10 O5 c1cc(ccc1C....
4 1X78 ic50 = 14 nM 244 C16 H11 N O3 c1cc(ccc1c....
5 1U3S ic50 = 1.4 nM 797 C17 H11 N O3 c1cc(cc2c1....
6 1U3R ic50 = 5 nM 338 C17 H11 N O3 c1cc2c(ccc....
7 1X7B ic50 = 4.1 nM 041 C15 H10 F N O3 C=Cc1cc(cc....
70% Homology Family (139)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 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 3OMO - WV7 C11 H10 F3 N O2 c1cc2c(cc1....
131 3OLL - EST C18 H24 O2 C[C@]12CC[....
132 3OLS - EST C18 H24 O2 C[C@]12CC[....
133 1X7J ic50 = 9 nM GEN C15 H10 O5 c1cc(ccc1C....
134 1X78 ic50 = 14 nM 244 C16 H11 N O3 c1cc(ccc1c....
135 1U3R ic50 = 5 nM 338 C17 H11 N O3 c1cc2c(ccc....
136 1X7B ic50 = 4.1 nM 041 C15 H10 F N O3 C=Cc1cc(cc....
137 4J26 - EST C18 H24 O2 C[C@]12CC[....
138 1YYE ic50 = 2.9 nM 196 C17 H10 F N O2 c1cc(cc2c1....
139 4J24 - EST C18 H24 O2 C[C@]12CC[....
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: GEN; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GEN 1 1
2 G7G 0.5 0.810811
3 KMP 0.4375 0.935484
4 HMO 0.411765 0.848485
5 AGI 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U3R; Ligand: 338; 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: 1u3r.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1U3R; Ligand: 338; Similar sites found: 154
This union binding pocket(no: 2) in the query (biounit: 1u3r.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.001243 0.46037 None
2 3V2Q PLM 0.007702 0.41599 None
3 5CSD ACD 0.01314 0.41231 None
4 3E85 BSU 0.0179 0.40897 None
5 1I7M PUT 0.01059 0.40812 None
6 4O4Z N2O 0.01714 0.4093 1.94805
7 4ZWP M44 0.02094 0.40267 2.07469
8 4B7P 9UN 0.006025 0.43731 2.17391
9 5UC9 MYR 0.01316 0.40842 2.21239
10 5B4B LP5 0.002574 0.43929 2.48963
11 3WYJ H78 0.02089 0.42246 2.48963
12 3H78 BE2 0.006972 0.41798 2.48963
13 3GL0 HXX 0.007869 0.41074 2.48963
14 1QY8 RDI 0.002481 0.41537 2.60223
15 3BPX SAL 0.02234 0.40513 2.7027
16 3G5D 1N1 0.02429 0.41325 2.90456
17 4PSB GA3 0.01935 0.4022 3.22581
18 4V3I ASP LEU THR ARG PRO 0.00872 0.43009 3.3195
19 4PFC 2QX 0.01361 0.40053 3.3195
20 1VPD TLA 0.01146 0.4222 3.73444
21 5LX9 OLB 0.004029 0.42006 3.73444
22 5JKG 6LF 0.01408 0.41194 3.73444
23 3WBG 2AN 0.004525 0.41373 3.92157
24 4XB4 45D 0.007369 0.40795 3.94737
25 3CTY FAD 0.03463 0.40037 4.14938
26 4R38 RBF 0.00446 0.41413 4.28571
27 5HZ9 5M8 0.00443 0.40435 4.44444
28 4RJD TFP 0.01434 0.40823 4.54545
29 4E70 N7I 0.0172 0.40112 4.56432
30 4WUJ FMN 0.003155 0.41882 4.7619
31 1GNI OLA 0.01372 0.46749 4.97925
32 4F4P 0SB 0.01533 0.4253 4.97925
33 2WTN FER 0.01132 0.41166 4.97925
34 2XMY CDK 0.04192 0.40652 4.97925
35 2Q2Y ADP 0.02521 0.40184 4.97925
36 2Q2Y MKR 0.02407 0.40184 4.97925
37 3GUZ PAF 0.01864 0.40772 5.11364
38 3KP6 SAL 0.001799 0.45859 5.29801
39 1YC4 43P 0.0003982 0.47136 5.30303
40 4URN NOV 0.01586 0.40881 5.33333
41 3F3E LEU 0.008028 0.42455 5.39419
42 5OCA 9QZ 0.005336 0.44822 5.55556
43 5LWY OLB 0.001285 0.44272 5.60748
44 4X6F 3XU 0.01882 0.40793 5.71429
45 5L2J 70E 0.01753 0.42753 6.12245
46 5L2J 6UL 0.01658 0.42753 6.12245
47 3G4Q MCH 0.01087 0.40416 6.16438
48 2XXP DSL 0.01702 0.42935 6.22407
49 4ZBR DIF 0.01543 0.40569 6.22407
50 4ZBR NPS 0.01456 0.40569 6.22407
51 5UI2 EQ3 0.01833 0.40331 6.22407
52 4WQ2 3SU 0.005633 0.40577 6.35838
53 5DEY 59T 0.003562 0.45275 6.639
54 4M73 M72 0.00704 0.42726 7.05394
55 4M73 SAH 0.01416 0.41181 7.05394
56 2WCJ M21 0.007392 0.40789 7.0922
57 4DOO DAO 0.006065 0.41194 7.31707
58 1HN4 MJI 0.007193 0.44641 7.63359
59 1UVC STE 0.001105 0.45325 7.69231
60 3SP6 IL2 0.00005833 0.4822 7.88382
61 4LY9 S6P 0.003364 0.44955 7.88382
62 4LY9 1YY 0.003648 0.44876 7.88382
63 3HP9 CF1 0.01196 0.4237 7.88382
64 2NPA MMB 0.001077 0.40371 7.88382
65 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.01401 0.4099 8.08081
66 4WGF HX2 0.002163 0.46071 8.29268
67 1TV5 N8E 0.0006204 0.49792 8.29876
68 3ET3 ET1 0.00006364 0.49561 8.29876
69 4HEE 14R 0.003366 0.41953 8.29876
70 3T03 3T0 0.002737 0.41426 8.29876
71 3NDJ SAH 0.03201 0.40362 8.29876
72 3NDJ JHZ 0.03201 0.40362 8.29876
73 2QZT PLM 0.007075 0.41633 9.00901
74 4MRP GSH 0.02105 0.42234 9.12863
75 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.02838 0.40029 10.3448
76 5IR4 ZPE 0.02412 0.4055 10.7884
77 1NQ7 ARL 0.003324 0.40457 10.7884
78 3VRV YSD 0.00002747 0.55266 12.8631
79 5GIC DLC 0.0005746 0.46781 12.8631
80 2O4J VD4 0.0001712 0.4222 12.8631
81 4XIZ LPP 0.008195 0.41853 12.9412
82 1DB1 VDX 0.00004516 0.52356 13.6929
83 4P3H 25G 0.002192 0.42576 13.9896
84 3UP3 XCA 0.006995 0.4106 14.5228
85 1OW4 2AN 0.01253 0.40126 17.8295
86 4ZOM 4Q3 0.0002909 0.45699 19.1111
87 1NRL SRL 0.002596 0.42452 20.332
88 5APK 76E 0.000004527 0.56241 22.8216
89 5APJ 76E 0.0001084 0.50107 22.8216
90 5NTW 98N 0.0002764 0.48399 22.8216
91 4WPF 3SN 0.0008388 0.418 22.8216
92 3JZB 4HY 0.000408 0.40508 24.0664
93 5IXK 6EW 0.0003773 0.44548 24.1228
94 5LGA 6VH 0.00001031 0.55667 24.4813
95 5E7V M7E 0.00001205 0.54487 24.4813
96 4Q0A 4OA 0.0001973 0.46058 24.4813
97 3GYT DL4 0.0003445 0.42537 24.4813
98 1N46 PFA 0.0005283 0.41074 25.3112
99 3B1M KRC 0.003762 0.41925 26.3158
100 5TWO 7MV 0.00004478 0.47721 33.3333
101 1NHZ 486 0.00000003044 0.60735 33.61
102 1M2Z DEX 0.00000005556 0.59754 33.61
103 5G5W R8C 0.0000002857 0.51462 33.61
104 1M2Z BOG 0.001732 0.484 33.61
105 3RY9 1CA 0.00000000005422 0.75516 34.0249
106 3GN8 DEX 0.00000002224 0.64814 34.0249
107 5UFS 1TA 0.000000002115 0.62504 34.0249
108 4E2J MOF 0.000000007006 0.60561 34.0249
109 4LSJ LSJ 0.00003179 0.54844 34.0249
110 3V49 PK0 0.0000000008172 0.72481 35.2697
111 2AX9 BHM 0.0000000001177 0.503 35.2697
112 1HG4 LPP 0.000001475 0.48345 35.6846
113 2R40 EPH 0.000001302 0.58715 35.7414
114 2R40 20E 0.0001815 0.48375 35.7414
115 1G2N EPH 0.000004833 0.55246 35.9848
116 3L0E G58 0.00002925 0.44789 38.1743
117 2LBD REA 0.0001409 0.48871 38.5892
118 5K13 6Q7 0.00002272 0.51777 39.0042
119 1XAP TTB 0.00002783 0.51146 39.0042
120 3KMZ EQO 0.00001421 0.45843 39.0042
121 5L7G 6QE 0.00000000001398 0.79725 39.4191
122 4UDB CV7 0.000000000092 0.64912 39.4191
123 1FCZ 156 0.00008378 0.44948 39.5745
124 3KFC 61X 0.000004509 0.57004 40.6639
125 1SR7 MOF 0.00000001091 0.68933 41.0788
126 4OAR 2S0 0.000000003135 0.68568 41.0788
127 1RDT L79 0.000000004693 0.64082 41.0788
128 3FAL LO2 0.000001743 0.58735 41.0788
129 3FAL REA 0.000001846 0.54063 41.0788
130 1ZDU P3A 0.0000007208 0.50007 41.0788
131 1RDT 570 0.0001661 0.42599 41.0788
132 1FBY REA 0.0000001599 0.61887 41.4226
133 1FM9 9CR 0.00000002747 0.64409 41.5966
134 1FM9 570 0.000249 0.48607 41.5966
135 1DKF OLA 0.0000003458 0.60559 42.4893
136 1DKF BMS 0.000006581 0.49803 42.4893
137 4P6X HCY 0.00000007121 0.62583 42.7386
138 4M8E 29V 0.0000000008436 0.71779 42.8571
139 4POJ 2VP 0.000000001179 0.62231 42.8571
140 3OKI OKI 0.003555 0.40229 42.8571
141 2Q1H AS4 0.00000000007593 0.75298 43.1535
142 4P6W MOF 0.00000009872 0.56325 43.1535
143 1PZL MYR 0.00000002634 0.63809 43.8819
144 1YMT DR9 0.0000112 0.54443 44.8133
145 3FS1 MYR 0.0000001054 0.60227 45.2174
146 4QJR PIZ 0.00001325 0.53711 46.1224
147 1N83 CLR 0.001784 0.43899 46.1538
148 2JHP GUN 0.005611 0.42689 46.1538
149 4S15 4D8 0.002152 0.40781 46.1538
150 1ZDT PEF 0.00000243 0.57266 46.888
151 1YP0 PEF 0.000002318 0.51016 48.1172
152 1YOK P6L 0.0000000745 0.65881 48.1328
153 1YUC EPH 0.0000003097 0.60855 48.1328
154 5UNJ RJW 0.000002667 0.54327 48.1328
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