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Receptor
PDB id Resolution Class Description Source Keywords
4J24 2.1 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR IN COMPLEX WITH PROLINE-FLANKED LXXLL PEPT HOMO SAPIENS ESTROGEN RECEPTOR PROLINE LXXLL ALPHA-HELIX STRUCTURE STABILIZATION HORMONE RECEPTOR-PEPTIDE COMPLEX
Ref.: PROLINE PRIMED HELIX LENGTH AS A MODULATOR OF THE N RECEPTOR-COACTIVATOR INTERACTION J.AM.CHEM.SOC. V. 135 4364 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EST C:600;
A:600;
D:600;
B:600;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
272.382 C18 H24 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4J24 2.1 Å NON-ENZYME: SIGNAL_HORMONE ESTROGEN RECEPTOR IN COMPLEX WITH PROLINE-FLANKED LXXLL PEPT HOMO SAPIENS ESTROGEN RECEPTOR PROLINE LXXLL ALPHA-HELIX STRUCTURE STABILIZATION HORMONE RECEPTOR-PEPTIDE COMPLEX
Ref.: PROLINE PRIMED HELIX LENGTH AS A MODULATOR OF THE N RECEPTOR-COACTIVATOR INTERACTION J.AM.CHEM.SOC. V. 135 4364 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4J24 - 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 : 4J24; Ligand: EST; Similar sites found with APoc: 252
This union binding pocket(no: 1) in the query (biounit: 4j24.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5CSD ACD None
2 1UO5 PIH None
3 1XZ3 ICF None
4 5TVI MYR None
5 5ET3 60C None
6 3RV5 DXC None
7 1UO4 PIH None
8 3KO0 TFP None
9 5XJ7 87O None
10 3V2Q PLM None
11 1MID LAP None
12 3JUQ AKD 1.62162
13 3JUQ AJD 1.62162
14 5U97 PIT 1.66667
15 2F7A BEZ 1.72414
16 3NJ4 AFX 1.83908
17 4O4Z N2O 1.94805
18 2CIX CEJ 2.08333
19 2A1L PCW 2.08333
20 4P42 PEE 2.08333
21 5J32 IPM 2.08333
22 1RL4 BL5 2.12766
23 4B7P 9UN 2.17391
24 1OLM VTQ 2.5
25 2ZCQ B65 2.5
26 3LDW ZOL 2.5
27 6BMS PLM 2.5
28 3LDW IPE 2.5
29 3BPX SAL 2.7027
30 4RW3 TDA 2.91667
31 2QE0 NAP 2.91667
32 5AZC PGT 2.91667
33 2BD0 BIO 2.91667
34 2CDC XYS 2.91667
35 1UHK CZN 3.14136
36 5X13 HC4 3.19149
37 1R6N 434 3.31754
38 3PVT 3HC 3.33333
39 3LOO B4P 3.33333
40 4XU6 TDA 3.33333
41 5O7E 9NB 3.33333
42 2GWH PCI 3.33333
43 3DZ6 PUT 3.33333
44 3EE4 MYR 3.33333
45 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 3.33333
46 1XPM CAA 3.33333
47 1WEI ADE 3.55556
48 4DOL PLM 3.68664
49 4IAE 1DX 3.7037
50 6CB2 OLC 3.75
51 5TO8 7FM 3.75
52 5UR1 YY9 3.75
53 4KCF AKM 3.75
54 3LLI FAD 3.75
55 2ABS ACP 3.75
56 5CKS GAL 3.75
57 3JRS A8S 3.75
58 1A05 IPM 3.75
59 2CJF RP4 3.82166
60 3WBG 2AN 3.92157
61 5UC4 83S 4.09091
62 3D9F FAD 4.16667
63 2ZJ1 NAD 4.16667
64 2ZJ1 ARJ 4.16667
65 3Q8G PEE 4.16667
66 4P5Z Q7M 4.16667
67 6MVU K4V 4.16667
68 3MKH FAD 4.16667
69 2C0U FAD NBT 4.16667
70 5TIV A3P 4.16667
71 5IUY BOG 4.58333
72 3UG4 AHR 4.58333
73 5BYK OAQ 4.58333
74 5BYK A3P 4.58333
75 5C2H 4PX 4.58333
76 2YFB SIN 4.58333
77 4OGQ 7PH 4.58333
78 3OU2 SAH 4.58716
79 3VVY ET 4.63918
80 5X3R 7Y3 4.87805
81 4NAT ADP 5
82 4NAT 2W5 5
83 1UUO FMN 5
84 1UUO BRF 5
85 1UUO ORO 5
86 5K7K 6RJ 5
87 2WTN FER 5
88 4F4P 0SB 5
89 2Q2Y ADP 5
90 2Q2Y MKR 5
91 2XCG XCG 5
92 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 5
93 3GUZ PAF 5.11364
94 4LA7 A1O 5.18135
95 2YI0 YI0 5.24017
96 3ND6 ATP 5.26316
97 3KP6 SAL 5.29801
98 1YC4 43P 5.30303
99 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 5.30973
100 5NM7 GLY 5.41667
101 3COW 52H 5.41667
102 5GUE GGS 5.41667
103 5HGR 45D 5.41667
104 5OCA 9QZ 5.55556
105 1QV1 CZH 5.64103
106 3O01 DXC 5.83333
107 5WL1 CUY 6.06061
108 5WL1 D3D 6.06061
109 5C9J STE 6.06061
110 4DXJ IPE 6.25
111 4DXJ 0M9 6.25
112 2J7T 274 6.25
113 5B0I BOG 6.25
114 5UI2 EQ3 6.25
115 4ZBR DIF 6.25
116 4ZBR NPS 6.25
117 4AG8 AXI 6.25
118 1MV8 NAD 6.25
119 1MUU NAD 6.25
120 5IKH 6BW 6.36364
121 5XNA SHV 6.52174
122 5Z1N PEF 6.54762
123 5OSW DIU 6.66667
124 4LY9 1YY 6.66667
125 4LY9 S6P 6.66667
126 5DEY 59T 6.66667
127 6GMN F4E 6.79012
128 3GZ9 D32 7.08333
129 5EK3 5PK 7.08333
130 5OKL PAM 7.08333
131 1PZO CBT 7.22433
132 4DOO DAO 7.31707
133 2BHW NEX 7.32759
134 2HZL PYR 7.5
135 1DMH LIO 7.5
136 1FK5 OLA 7.52688
137 1UVC STE 7.69231
138 3FRQ ERY 7.69231
139 1S17 GNR 7.77778
140 3KDU NKS 7.91667
141 3FEI CTM 7.91667
142 3ET1 ET1 7.91667
143 4IGH ORO 7.91667
144 4IGH 1EA 7.91667
145 4IGH FMN 7.91667
146 2P54 735 7.91667
147 3HP9 CF1 7.91667
148 2HHP FLC 7.91667
149 4XNV BUR 7.91667
150 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 8.08081
151 3G08 FEE 8.08081
152 3G9E RO7 8.33333
153 3ET3 ET1 8.33333
154 1TV5 N8E 8.33333
155 1ZOA 140 8.75
156 3V66 D3A 8.75
157 2QZT PLM 9.00901
158 4MRP GSH 9.16667
159 2FV5 541 9.16667
160 1NF8 BOG 9.17874
161 1JR8 FAD 9.40171
162 1JGS SAL 9.42029
163 5KBZ 3B2 9.58333
164 1EWF PC1 9.58333
165 6A0S NDP 10
166 1BGQ RDC 10.2222
167 5HM3 649 10.4167
168 3ANP DCC 10.7843
169 1NQ7 ARL 10.8333
170 4XCP PLM 11.1765
171 4OMJ 2TX 11.25
172 1O6U PLM 11.25
173 5W3K NDP 11.25
174 4URX FK1 11.6667
175 6BVK EAV 11.976
176 6BVM EBV 11.976
177 1BRW URA 12.0833
178 1BWO LPC 12.2222
179 3KRO IPE 12.5
180 3KRO DST 12.5
181 1DTL BEP 13.6646
182 4P3H 25G 13.9896
183 3P3G UKW 14.1667
184 3P3G 3P3 14.1667
185 3NJQ NJQ 14.5078
186 3UP3 XCA 14.5833
187 5N26 CPT 14.8352
188 3R96 AMP 17.0213
189 3R96 ACO 17.0213
190 2XN3 ID8 17.5
191 1OW4 2AN 17.8295
192 1QIN GIP 20.2186
193 1M13 HYF 20.4167
194 2YLD CMO 21.2598
195 5NI5 8YB 22.9167
196 4WPF 3SN 22.9167
197 5X8Q 82R 22.9167
198 2BP1 FLC 23.3333
199 3GYT DL4 25.4167
200 4DK7 0KS 25.4167
201 3B1M KRC 26.3158
202 1T0S BML 26.3158
203 5Y24 GLY MET PRO ARG GLY ALA 26.3158
204 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 26.3158
205 3O55 FAD 26.3158
206 3RUU 37G 26.6376
207 5ICK FEZ 26.6376
208 3DCT 064 28.5714
209 1N83 CLR 30
210 6CHP F0Y 31.5789
211 1TMX HGX 31.5789
212 3BQD DAY 33.75
213 5HCV 60R 34.1667
214 2A3I C0R 34.1667
215 1HG4 LPP 35.8333
216 1G2N EPH 35.9848
217 1DB1 VDX 36.8421
218 3AQT RCO 36.8421
219 6B5Q PPI CZS 2KY MLY 1XY 36.8421
220 1M1B SPV 36.8421
221 4OIV XX9 38.9381
222 1XAP TTB 39.1667
223 3KMR EQN 39.1667
224 1FCZ 156 39.5745
225 5W97 CHD 41.3043
226 5ZCO CHD 41.3043
227 2DYR PGV 41.3043
228 5Z84 PEK 41.3043
229 5ZCO PEK 41.3043
230 5Z84 CHD 41.3043
231 6AD9 KK4 41.6667
232 2LBD REA 42.1053
233 4L1F FAD 42.1053
234 1DKF OLA 42.4893
235 1DKF BMS 42.4893
236 4M8E 29V 42.8571
237 3OKI OKI 42.8571
238 4POJ 2VP 42.8571
239 3H0A 9RA 42.9825
240 3H0A D30 42.9825
241 1PZL MYR 43.8819
242 1YMT DR9 45
243 1YP0 PEF 45.1883
244 3FS1 MYR 45.2174
245 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 45.2174
246 4QJR PIZ 46.1224
247 1ZDT PEF 46.888
248 6DIO CIT 47.3684
249 1YOK P6L 48.3333
250 1YUC EPH 48.3333
251 5UNJ RJW 48.3333
252 1ZDU P3A 48.3333
Pocket No.: 2; Query (leader) PDB : 4J24; Ligand: EST; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 4j24.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5UC9 MYR 2.21239
2 4BVM VCA 2.25564
3 3PFD FDA 2.5
4 3D78 NBB 2.52101
5 4RW3 PLM 2.91667
6 3D9F N6C 4.16667
7 3LXI CAM 4.58333
8 3WCA FPS 5
9 3W5N RAM 5.41667
10 4M73 SAH 7.08333
11 4M73 M72 7.08333
12 2D5X L35 7.53425
13 4WGF HX2 8.29268
14 2P4Y C03 8.33333
15 1B4N GUA 8.75
16 2BCG GER 10.1942
17 3L9R L9R 15.3061
18 4F7E 0SH 15.3061
19 4KWD JF2 18.3333
20 5EW9 5VC 31.5789
21 5JKG 6LF 31.5789
22 2Y69 CHD 31.5789
23 5ZCO PGV 41.3043
Pocket No.: 3; Query (leader) PDB : 4J24; Ligand: EST; Similar sites found with APoc: 22
This union binding pocket(no: 3) in the query (biounit: 4j24.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2YNC YNC 0.833333
2 4DDY DN6 1.25
3 5WRE 7TL 1.29032
4 4QO5 NAG 2.08333
5 2UXI G50 2.38095
6 4G6I RS3 2.85714
7 6AM8 PLT 2.91667
8 1T27 PCW 2.91667
9 1RQJ RIS 3.33333
10 3VC1 GST 4.58333
11 5JNN 6LM 5.26316
12 4AVB ACO 5.41667
13 2WOR 2AN 7
14 4XOQ F42 7.24638
15 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 7.91667
16 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 8
17 5TUX ECH 9.16667
18 5ODQ FAD 10.4167
19 3ABA FLI 11.6667
20 3L9R L9Q 15.3061
21 4JX1 CAH 21.0526
22 5Z84 PGV 41.3043
Pocket No.: 4; Query (leader) PDB : 4J24; Ligand: EST; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 4j24.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3WYJ H78 2.5
2 1EU8 TRE 2.5
3 6AYI C3G 2.51256
4 3EWC MCF 2.91667
5 4L77 CNL 3.33333
6 2AQX ATP 3.33333
7 1EM6 CP4 3.75
8 4QEK GLC 5.98007
9 3QLM PLM 8.06452
10 4WUP 3UF 9.16667
11 4Y9J FAD 26.3158
12 5SVV FMN 26.3158
13 1Q7E MET 31.5789
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