Receptor
PDB id Resolution Class Description Source Keywords
1YYE 2.03 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-202196 HOMO SAPIENS ESTROGEN RECEPTOR ESTROGEN RECEPTOR BETA ER-BETA ER ESTROGEN NUCLEAR RECEPTOR TRANSCRIPTION FACTOR AGONIST
Ref.: ERBETA LIGANDS. 3. EXPLOITING TWO BINDING ORIENTATIONS OF THE 2-PHENYLNAPHTHALENE SCAFFOLD TO ACHIEVE ERBETA SELECTIVITY J.MED.CHEM. V. 48 3953 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
196 A:531;
B:531;
Valid;
Valid;
none;
none;
ic50 = 2.9 nM
279.265 C17 H10 F N O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YYE 2.03 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-202196 HOMO SAPIENS ESTROGEN RECEPTOR ESTROGEN RECEPTOR BETA ER-BETA ER ESTROGEN NUCLEAR RECEPTOR TRANSCRIPTION FACTOR AGONIST
Ref.: ERBETA LIGANDS. 3. EXPLOITING TWO BINDING ORIENTATIONS OF THE 2-PHENYLNAPHTHALENE SCAFFOLD TO ACHIEVE ERBETA SELECTIVITY J.MED.CHEM. V. 48 3953 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1YYE ic50 = 2.9 nM 196 C17 H10 F N O2 c1cc(cc2c1....
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: 196; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 196 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YYE; Ligand: 196; Similar sites found: 163
This union binding pocket(no: 1) in the query (biounit: 1yye.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.005369 0.45358 None
2 1XZ3 ICF 0.01432 0.42949 None
3 3IS2 FAD 0.01241 0.41205 None
4 2CB8 MYA 0.01677 0.40749 None
5 5N8V KZZ 0.0125 0.40547 None
6 4WG0 CHD 0.01797 0.40427 None
7 2QHD DAO 0.04831 0.40123 None
8 2Q4X HMH 0.004664 0.43596 1.80995
9 1YC4 43P 0.0003388 0.4566 1.89394
10 4B7P 9UN 0.003565 0.45638 2.17391
11 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.003659 0.45667 2.23881
12 5XDT ZI7 0.01024 0.41468 2.23881
13 1OLM VTQ 0.01478 0.40706 2.23881
14 3D78 NBB 0.03225 0.41716 2.52101
15 2Q8H TF4 0.004315 0.44503 2.61194
16 1QY8 RDI 0.002125 0.4199 2.61194
17 1BZL GCG 0.03694 0.41976 2.61194
18 5AZC PGT 0.04615 0.41755 2.61194
19 4RW3 TDA 0.01726 0.41504 2.61194
20 4RC8 STE 0.009282 0.41066 2.7027
21 2GFD RDA 0.00501 0.42487 2.9661
22 3EE4 MYR 0.001696 0.44333 2.98507
23 4PFC 2QX 0.00824 0.41775 2.98507
24 4OYA 1VE 0.04438 0.41105 2.98507
25 3EWK FAD 0.006264 0.41327 3.0837
26 4V3I ASP LEU THR ARG PRO 0.01002 0.42201 3.11284
27 5LX9 OLB 0.0043 0.41441 3.35821
28 3QCP FAD 0.0099 0.41396 3.35821
29 5UR1 YY9 0.02222 0.41275 3.35821
30 1A05 IPM 0.01642 0.40561 3.35821
31 5CKS GAL 0.01554 0.40446 3.35821
32 1J78 OLA 0.008455 0.4015 3.35821
33 3NV6 CAM 0.009518 0.40728 3.73134
34 2EVL GAL SPH EIC 0.03855 0.40847 3.82775
35 4XB4 45D 0.002691 0.43581 3.94737
36 5UC9 MYR 0.004492 0.42712 3.9823
37 3AQT RCO 0.01001 0.41969 4.08163
38 1PS9 FAD 0.02789 0.40865 4.10448
39 4F4P 0SB 0.01395 0.43416 4.47761
40 2Q2Y ADP 0.01293 0.42262 4.47761
41 2Q2Y MKR 0.01234 0.42262 4.47761
42 2XMY CDK 0.03606 0.41583 4.47761
43 2GZ3 NAP 0.02314 0.40599 4.47761
44 1BUC CAA 0.01465 0.40441 4.47761
45 2WTN FER 0.009396 0.41151 4.78088
46 3B99 U51 0.004288 0.41047 4.85075
47 4NAT 2W5 0.03465 0.40027 5
48 3GUZ PAF 0.01887 0.40402 5.11364
49 1QV1 CZH 0.01088 0.4148 5.12821
50 3KP6 SAL 0.00202 0.45118 5.29801
51 4URN NOV 0.01673 0.40364 5.33333
52 5OCA 9QZ 0.005354 0.44853 5.55556
53 5UI2 EQ3 0.008421 0.42644 5.59701
54 4ASE AV9 0.007624 0.42081 5.59701
55 5CX6 CDP 0.02253 0.40002 5.59701
56 1OQC FAD 0.005831 0.42177 5.6
57 5LWY OLB 0.0022 0.42754 5.60748
58 2J8Z NAP 0.01601 0.40802 5.97015
59 1OJ7 NZQ 0.02216 0.40797 5.97015
60 4QEK GLC 0.02917 0.40167 5.98007
61 5L2J 6UL 0.009673 0.44646 6.12245
62 5L2J 70E 0.03047 0.42146 6.12245
63 5XNA SHV 0.004335 0.43906 6.52174
64 4MRP GSH 0.002445 0.45235 6.71642
65 4XV1 904 0.009557 0.42258 6.71642
66 3BPX SAL 0.02026 0.4037 6.75676
67 3G08 FEE 0.02487 0.41905 7.07071
68 2HHP FLC 0.00007935 0.53999 7.08955
69 3SP6 IL2 0.00002607 0.52259 7.08955
70 4IGH 1EA 0.04575 0.4115 7.08955
71 4IGH FMN 0.04575 0.4115 7.08955
72 4IGH ORO 0.04575 0.4115 7.08955
73 4DOO DAO 0.008379 0.40551 7.31707
74 3ET3 ET1 0.00008251 0.45278 7.46269
75 1TV5 N8E 0.004623 0.43163 7.46269
76 3T03 3T0 0.003167 0.42268 7.46269
77 4RQL SNE 0.01095 0.40827 7.83582
78 1B4N GUA 0.01892 0.40453 7.83582
79 4WGF HX2 0.003991 0.43905 8.29268
80 1BGQ RDC 0.002245 0.44611 8.58209
81 4I4B NAD 0.02692 0.42065 8.58209
82 1XVB 3BR 0.005158 0.41948 8.58209
83 1NP7 FAD 0.02266 0.40071 8.58209
84 1NF8 BOG 0.002218 0.45933 8.69565
85 4G28 0W8 0.003419 0.40514 8.72483
86 2QZT PLM 0.004584 0.43279 9.00901
87 4N9I PCG 0.03875 0.40619 9.04762
88 2BTO GTP 0.01083 0.41063 9.25926
89 1JR8 FAD 0.005348 0.42187 9.40171
90 1N4H REA 0.001395 0.44915 10.0386
91 4OMJ 2TX 0.02743 0.40018 10.0746
92 3KRO IPE 0.01438 0.40624 11.194
93 3KRO DST 0.01438 0.40624 11.194
94 3VRV YSD 0.00005934 0.54811 11.5672
95 2O4J VD4 0.0000829 0.41903 11.5672
96 1DB1 VDX 0.00004165 0.53717 12.7413
97 3LE7 ADE 0.01882 0.40386 15.7088
98 3MBG FAD 0.007555 0.41954 15.8273
99 3U7S 017 0.01748 0.40077 17.1717
100 3O55 FAD 0.005456 0.42626 17.6
101 1NRL SRL 0.0008633 0.42176 18.2836
102 5APK 76E 0.000007226 0.44331 20.7547
103 2BP1 FLC 0.01376 0.42006 20.8955
104 5E7V M7E 0.00003827 0.53389 22.0149
105 4Q0A 4OA 0.001273 0.41637 22.0149
106 5LGA 6VH 0.00002091 0.4065 22.0149
107 1N46 PFA 0.0002988 0.48603 23.6434
108 5IXK 6EW 0.0002805 0.44033 24.1228
109 4ZOM 4Q3 0.001908 0.43266 24.4444
110 3GYT DL4 0.0006603 0.4051 25
111 5L7G 6QE 0.00000000005636 0.79417 29.4776
112 4UDB CV7 0.0000000004975 0.59987 29.4776
113 1NHZ 486 0.0000001389 0.6359 30.2239
114 5G5W R8C 0.0000001097 0.50906 30.2239
115 1M2Z DEX 0.00000001116 0.60136 31.5175
116 1M2Z BOG 0.0038 0.4444 31.5175
117 3V49 PK0 0.0000000006753 0.75029 31.5789
118 4P6X HCY 0.00000001568 0.67379 31.7647
119 4LSJ LSJ 0.0000000005331 0.74519 31.7829
120 3RY9 1CA 0.00000000004533 0.72738 32.8
121 4E2J MOF 0.00000001557 0.57248 32.8
122 3GN8 DEX 0.000000004119 0.62017 32.9317
123 5UFS 1TA 0.000000004167 0.59328 33.0645
124 2AX9 BHM 0.00000000006615 0.83501 33.2031
125 5TWO 7MV 0.00005117 0.45959 33.3333
126 3KFC 61X 0.00001194 0.41992 33.5968
127 1HG4 LPP 0.00002939 0.42919 34.4086
128 2LBD REA 0.00004753 0.52185 34.8315
129 1XAP TTB 0.00001327 0.49121 35.206
130 3KMZ EQO 0.00003198 0.53393 35.3383
131 1G2N EPH 0.00001371 0.54512 35.6061
132 2R40 EPH 0.000007432 0.44035 35.7414
133 2R40 20E 0.00007376 0.4353 35.7414
134 3L0E G58 0.00002125 0.54238 36.3636
135 5K13 6Q7 0.000006898 0.49212 38.2114
136 1SR7 MOF 0.00000001416 0.70314 38.2239
137 4OAR 2S0 0.000000004228 0.61646 38.3721
138 1YUC EPH 0.000001579 0.48349 38.8235
139 1YOK P6L 0.0000001206 0.66615 39.0625
140 1FCZ 156 0.00003512 0.452 39.5745
141 5UNJ RJW 0.000003646 0.53981 40.4082
142 1ZDU P3A 0.000001496 0.47208 40.4082
143 1RDT L79 0.0000000455 0.58207 40.9091
144 3FAL REA 0.0000054 0.54503 40.9091
145 3FAL LO2 0.00000659 0.43418 40.9091
146 1RDT 570 0.00008238 0.42335 40.9091
147 4P6W MOF 0.0000002994 0.53057 41.2698
148 1FBY REA 0.0000002273 0.52799 41.4226
149 1FM9 9CR 0.00000008357 0.64024 41.5966
150 1FM9 570 0.0001176 0.51217 41.5966
151 2Q1H AS4 0.00000000008101 0.77536 41.6
152 1DKF OLA 0.0000001048 0.62208 42.4893
153 1DKF BMS 0.000001555 0.50745 42.4893
154 4POJ 2VP 0.00000002253 0.67569 42.8571
155 4M8E 29V 0.00000001679 0.57456 42.8571
156 1PZL MYR 0.0000001179 0.59066 43.038
157 3FS1 MYR 0.0000004259 0.59815 44.3478
158 4QJR PIZ 0.000009193 0.45881 46.1224
159 2JHP GUN 0.002261 0.44409 46.1538
160 2Z7I 742 0.02526 0.42636 46.1538
161 1YMT DR9 0.000006379 0.56924 46.748
162 1ZDT PEF 0.000007267 0.45365 46.888
163 1YP0 PEF 0.00001258 0.46906 48.1172
Pocket No.: 2; Query (leader) PDB : 1YYE; Ligand: 196; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1yye.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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