-->
Receptor
PDB id Resolution Class Description Source Keywords
1X78 2.3 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-244 HOMO SAPIENS ESTROGEN RECEPTOR ESTROGEN RECEPTOR BETA ER-BETA ER ESTROGEN NUCLEAR RECEPTOR TRANSCRIPTION FACTOR AGONIST
Ref.: STRUCTURE-BASED DESIGN OF ESTROGEN RECEPTOR-BETA SELECTIVE LIGANDS J.AM.CHEM.SOC. V. 126 15106 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
244 A:201;
B:202;
Valid;
Valid;
none;
none;
ic50 = 14 nM
265.263 C16 H11 N O3 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 46 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 (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: 244; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 244 1 1
2 697 0.55 0.866667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U3R; Ligand: 338; Similar sites found with APoc: 341
This union binding pocket(no: 1) in the query (biounit: 1u3r.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVI MYR None
2 1UO5 PIH None
3 1HBK MYR None
4 4V1F BQ1 None
5 1MID LAP None
6 5CSD ACD None
7 5XJ7 87O None
8 5N8V KZZ None
9 1XZ3 ICF None
10 2CB8 MYA None
11 4YV5 SVR None
12 3D72 FAD None
13 3IS2 FAD None
14 6EIZ FOH None
15 2HJ3 FAD None
16 1UO4 PIH None
17 2AIB ERG None
18 2QHD DAO None
19 4DE3 DN8 1.24481
20 4DE2 DN3 1.24481
21 3X01 AMP 1.24481
22 2GFD RDA 1.27119
23 4F06 PHB 1.65975
24 3W54 RNB 1.65975
25 5U97 PIT 1.65975
26 3SFI 3SF 1.69492
27 2F7A BEZ 1.72414
28 2F2G HMH 1.80995
29 2Q4X HMH 1.80995
30 4O4Z N2O 1.94805
31 3IIS PID 1.98676
32 4URL XAM 2.07469
33 2CIX CEJ 2.07469
34 4B7P 9UN 2.17391
35 5UC9 MYR 2.21239
36 4BVM PLM 2.25564
37 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.48963
38 5B4B LP5 2.48963
39 3PFD FDA 2.48963
40 3H78 BE2 2.48963
41 6C1R EFD 2.48963
42 3GL0 HXX 2.48963
43 5XDT ZI7 2.48963
44 1OLM VTQ 2.48963
45 1NHX PEP 2.48963
46 6BMS PLM 2.48963
47 1J78 OLA 2.48963
48 6D28 NEC 2.5641
49 4RC8 STE 2.7027
50 4RW3 TDA 2.90456
51 6BR8 6OU 2.90456
52 5AZC PGT 2.90456
53 4ZVV NAD 2.90456
54 4ZVV GN0 2.90456
55 3WDM ADN 2.90456
56 5J6A P46 2.90456
57 1T27 PCW 2.90456
58 5LIA 6XN 2.90456
59 3G5D 1N1 2.90456
60 2CDC XYS 2.90456
61 5LXB 7A9 2.90456
62 1LRI CLR 3.06122
63 3EWK FAD 3.0837
64 5X80 SAL 3.125
65 5X13 HC4 3.19149
66 2ALG DAO 3.26087
67 3EE4 MYR 3.3195
68 4V3I ASP LEU THR ARG PRO 3.3195
69 4OYA 1VE 3.3195
70 1RJW ETF 3.3195
71 4PFC 2QX 3.3195
72 2ET1 GLV 3.48259
73 6CB2 OLC 3.73444
74 5CKS GAL 3.73444
75 1FX8 BOG 3.73444
76 5J5Z FAD 3.73444
77 5LX9 OLB 3.73444
78 5UR1 YY9 3.73444
79 1A05 IPM 3.73444
80 2ART LPA AMP 3.73444
81 3LLI FAD 3.73444
82 4XB4 45D 3.94737
83 5UC4 83S 4.09091
84 6DIO CIT 4.14938
85 3D9F FAD 4.14938
86 3AQT RCO 4.14938
87 2ZJ1 NAD 4.14938
88 1E4I NFG 4.14938
89 2ZJ1 ARJ 4.14938
90 3D9F N6C 4.14938
91 3CTY FAD 4.14938
92 3Q8G PEE 4.14938
93 5HZ9 5M8 4.44444
94 1Q7E MET 4.56432
95 3LXI CAM 4.56432
96 5IUY BOG 4.56432
97 4OGQ UMQ 4.56432
98 4OGQ 7PH 4.56432
99 2OFV 242 4.56432
100 4U0I 0LI 4.56432
101 3RMK BML 4.56432
102 6BR9 6OU 4.56432
103 4KCF AKM 4.56432
104 3GWL FAD 4.71698
105 5WZU 7W3 4.87805
106 6B5Q PPI CZS 2KY MLY 1XY 4.88889
107 1GNI OLA 4.97925
108 4F4P 0SB 4.97925
109 1UUO FMN 4.97925
110 1UUO ORO 4.97925
111 1UUO BRF 4.97925
112 2XMY CDK 4.97925
113 2Q2Y ADP 4.97925
114 2Q2Y MKR 4.97925
115 2WTN FER 4.97925
116 3OID TCL 4.97925
117 4NAT 2W5 5
118 4HBM 0Y7 5
119 3GUZ PAF 5.11364
120 2YI0 YI0 5.24017
121 3KP6 SAL 5.29801
122 1YC4 43P 5.30303
123 4URN NOV 5.33333
124 5X3R 7Y3 5.36585
125 5HGR 45D 5.39419
126 5XQL C2E 5.39419
127 3COW 52H 5.39419
128 3F3E LEU 5.39419
129 5EE7 5MV 5.39419
130 4IA6 EIC 5.39419
131 2D09 FLV 5.39419
132 5OCA 9QZ 5.55556
133 2BTO GTP 5.55556
134 5C1M OLC 5.6
135 3O55 FAD 5.6
136 1OQC FAD 5.6
137 5LWY OLB 5.60748
138 1QV1 CZH 5.64103
139 4X6F 3XU 5.71429
140 3O01 DXC 5.80913
141 3NB0 G6P 5.80913
142 4QEK GLC 5.98007
143 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 6
144 5U98 1KX 6.06061
145 5WL1 CUY 6.06061
146 3G4Q MCH 6.16438
147 3WHB DCC 6.18557
148 5EW9 5VC 6.22407
149 4ZBR DIF 6.22407
150 4ZBR NPS 6.22407
151 5B0I BOG 6.22407
152 5UI2 EQ3 6.22407
153 2PSJ CEI 6.22407
154 6FBA D48 6.22407
155 2O1V ADP 6.22407
156 2J7T 274 6.22407
157 4ASE AV9 6.22407
158 4OAS 2SW 6.25
159 3F8C HT1 6.34921
160 5IKH 6BW 6.36364
161 5XNA SHV 6.52174
162 5DEY 59T 6.639
163 6GMN F4E 6.79012
164 2WOR 2AN 7
165 3GZ9 D32 7.05394
166 4M73 M72 7.05394
167 4M73 SAH 7.05394
168 5OKL PAM 7.05394
169 5EK3 5PK 7.05394
170 2WCJ M21 7.0922
171 4XOQ F42 7.24638
172 4DOO DAO 7.31707
173 2BHW NEX 7.32759
174 2HZL PYR 7.46888
175 4XV1 904 7.46888
176 1PS9 FAD 7.46888
177 2D5X L35 7.53425
178 4DS8 A8S 7.6555
179 1UVC STE 7.69231
180 2HHP FLC 7.88382
181 3SP6 IL2 7.88382
182 4LY9 S6P 7.88382
183 4LY9 1YY 7.88382
184 4IGH FMN 7.88382
185 4IGH ORO 7.88382
186 4IGH 1EA 7.88382
187 3HP9 CF1 7.88382
188 2NPA MMB 7.88382
189 2EAE FUL 7.88382
190 4JX1 CAM 7.9646
191 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 8.08081
192 3G08 FEE 8.08081
193 3QUZ QUV 8.08081
194 4RHE FMN 8.13397
195 4WGF HX2 8.29268
196 2P4Y C03 8.29876
197 3ET3 ET1 8.29876
198 3T03 3T0 8.29876
199 1TV5 N8E 8.29876
200 4HEE 14R 8.29876
201 3DST GRG 8.29876
202 5JO1 6LM 8.64865
203 4RQL SNE 8.71369
204 2OBF F83 8.71369
205 2OBF SAH 8.71369
206 2QZT PLM 9.00901
207 4MRP GSH 9.12863
208 5TUX ECH 9.12863
209 4G86 BNT 9.12863
210 3MBG FAD 9.12863
211 3EYK EYK 9.12863
212 1NF8 BOG 9.17874
213 4D7M TDC 9.21659
214 1JR8 FAD 9.40171
215 1JGS SAL 9.42029
216 1EWF PC1 9.54357
217 1XVB 3BR 9.54357
218 4I4B NAD 9.54357
219 6A0S NDP 9.95851
220 3RWP ABQ 9.95851
221 5U8U FAD 9.95851
222 2BCG GER 10.1942
223 1BGQ RDC 10.2222
224 3ANP DCC 10.7843
225 1N4H REA 10.7884
226 1NQ7 ARL 10.7884
227 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 10.8787
228 5OCM 9RH 11.2033
229 1O6U PLM 11.2033
230 2QM9 TDZ 11.6129
231 3ABA FLI 11.6183
232 5OLK DTP 11.6183
233 4URX FK1 11.6183
234 1T0S BML 11.6279
235 6BVM EBV 11.976
236 6BVK EAV 11.976
237 4WO4 JLS 12.0332
238 3HUJ AGH 12.0332
239 3KRO DST 12.4481
240 3KRO IPE 12.4481
241 3VRV YSD 12.8631
242 5XPL 8C9 12.8631
243 2O4J VD4 12.8631
244 4XIZ LPP 12.9412
245 1DTL BEP 13.6646
246 1DB1 VDX 13.6929
247 3NJQ NJQ 13.9896
248 4P3H 25G 13.9896
249 3UP3 XCA 14.5228
250 5N26 CPT 14.8352
251 4L1F FAD 16.5975
252 4L1F COS 16.5975
253 3LE7 ADE 17.0124
254 2XN3 ID8 17.5
255 1OW4 2AN 17.8295
256 2XN5 FUN 20
257 1QIN GIP 20.2186
258 1NRL SRL 20.332
259 5APK 76E 22.8216
260 5NTW 98N 22.8216
261 6ESN BWE 22.8216
262 5NI5 8YB 22.8216
263 4WPF 3SN 22.8216
264 5NTP 98E 23.1092
265 2BP1 FLC 23.2365
266 3JZB 4HY 24.0664
267 5IXK 6EW 24.1228
268 5LGA 6VH 24.4813
269 5E7V M7E 24.4813
270 3GYT DL4 24.4813
271 4Q0A 4OA 24.4813
272 2XCM ADP 25
273 1N46 PFA 25.3112
274 2Y69 CHD 27.1429
275 4Y9J FAD 28.6307
276 4Y9J UCC 28.6307
277 5TWO 7MV 33.3333
278 5G5W R8C 33.61
279 1M2Z DEX 33.61
280 1NHZ 486 33.61
281 1M2Z BOG 33.61
282 3RY9 1CA 34.0249
283 4E2J MOF 34.0249
284 4LSJ LSJ 34.0249
285 3GN8 DEX 34.0249
286 5UFS 1TA 34.0249
287 3V49 PK0 35.2697
288 2AX9 BHM 35.2697
289 1HG4 LPP 35.6846
290 2R40 20E 35.7414
291 2R40 EPH 35.7414
292 1G2N EPH 35.9848
293 5UC1 486 36.4865
294 3L0E G58 38.1743
295 2LBD REA 38.5892
296 6FX0 E9T 38.5892
297 5MWY YNU 39.0042
298 5K13 6Q7 39.0042
299 1XAP TTB 39.0042
300 3KMZ EQO 39.0042
301 5L7G 6QE 39.4191
302 4UDB CV7 39.4191
303 1FCZ 156 39.5745
304 3KFC 61X 40.6639
305 1SR7 MOF 41.0788
306 4OAR 2S0 41.0788
307 1RDT L79 41.0788
308 3FAL REA 41.0788
309 1ZDU P3A 41.0788
310 3FAL LO2 41.0788
311 1RDT 570 41.0788
312 5ZCO CHD 41.3043
313 5Z84 CHD 41.3043
314 6A5Y 9CR 41.5966
315 1FM9 9CR 41.5966
316 1FM9 570 41.5966
317 6A5Y 9R0 41.5966
318 6AD9 KK4 41.6667
319 1DKF OLA 42.4893
320 1DKF BMS 42.4893
321 4P6X HCY 42.7386
322 4M8E 29V 42.8571
323 4POJ 2VP 42.8571
324 3OKI OKI 42.8571
325 2Q1H AS4 43.1535
326 4P6W MOF 43.1535
327 1PZL MYR 43.8819
328 1YMT DR9 44.8133
329 3FS1 MYR 45.2174
330 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 45.2174
331 4QJR PIZ 46.1224
332 2JHP GUN 46.1538
333 1N83 CLR 46.1538
334 6MVU K4V 46.1538
335 4S15 4D8 46.1538
336 2Z7I 742 46.1538
337 1ZDT PEF 46.888
338 1YP0 PEF 48.1172
339 1YOK P6L 48.1328
340 5UNJ RJW 48.1328
341 1YUC EPH 48.1328
Pocket No.: 2; Query (leader) PDB : 1U3R; Ligand: 338; Similar sites found with APoc: 72
This union binding pocket(no: 2) in the query (biounit: 1u3r.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 5XJ8 NKO None
3 3V2Q PLM None
4 4WG0 CHD None
5 1I7M PUT None
6 1ZEI CRS None
7 2Z77 NCA None
8 3KO0 TFP None
9 6H8S FSZ 1.24481
10 4WX0 HXD 1.65975
11 3HSS MLA 2.04778
12 4QO5 NAG 2.07469
13 4ZWP M44 2.07469
14 5Z3I ADE 2.07469
15 1RL4 BL5 2.12766
16 5HZ5 65X 2.23881
17 3WYJ H78 2.48963
18 2GBB CIT 2.5641
19 3BPX SAL 2.7027
20 2Q8G AZX 2.90456
21 2P1C GG3 2.90456
22 3WUR O4B 2.92398
23 5BVT PAM 2.98507
24 4PSB GA3 3.22581
25 1YRX FMN 3.30579
26 3DZ6 PUT 3.3195
27 1GVE CIT 3.3195
28 5YAS FAC 3.3195
29 4XU6 TDA 3.3195
30 1WEI ADE 3.55556
31 4K7O EKZ 3.57143
32 2VPY PCI 3.73444
33 5JKG 6LF 3.73444
34 3WBG 2AN 3.92157
35 5G3U FDA 4.14938
36 5ZM0 FAD 4.14938
37 4R38 RBF 4.28571
38 4RJD TFP 4.54545
39 4E70 N7I 4.56432
40 5V3Y 5V8 4.56432
41 4WUJ FMN 4.7619
42 2JGV ADP 4.97925
43 3B99 U51 5.39419
44 3W5N RAM 5.39419
45 5NM7 GLY 5.39419
46 1TIQ COA 5.55556
47 6CHP F0Y 5.59006
48 5C1M CLR 5.6
49 5WL1 D3D 6.06061
50 3TKY N7I 6.22407
51 4WQ2 3SU 6.35838
52 5OSW DIU 6.639
53 5LXT GTP 6.639
54 1RV1 IMZ 7.05882
55 4QXB OGA 7.35294
56 1S8G DAO 7.43802
57 1FK5 OLA 7.52688
58 2WG9 OCA 7.69231
59 4JX1 CAH 7.9646
60 6GSZ BGC 8.29876
61 3NDJ SAH 8.29876
62 3NDJ JHZ 8.29876
63 6F9G PUT 8.29876
64 1XX4 BAM 8.71369
65 5JWC 4W0 10.3734
66 5HM3 649 10.3734
67 5IM3 DTP 10.7884
68 3PMD 11A 11.7647
69 5KOD IAC 12.0332
70 3KPE TM3 17.9487
71 3UVD MB3 20.1613
72 5W97 CHD 41.3043
APoc FAQ
Feedback