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 263 families.
1 4J24 - EST C18 H24 O2 C[C@]12CC[....
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: 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: 105
This union binding pocket(no: 1) in the query (biounit: 4j24.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.005031 0.46008 None
2 1XZ3 ICF 0.01157 0.43567 None
3 3RV5 DXC 0.04632 0.41641 None
4 3V2Q PLM 0.02385 0.40308 None
5 3KO0 TFP 0.021 0.40177 None
6 4O4Z N2O 0.01835 0.40913 1.94805
7 4P42 PEE 0.01721 0.40469 2.08333
8 1RL4 BL5 0.01464 0.41216 2.12766
9 4B7P 9UN 0.01301 0.43174 2.17391
10 1OLM VTQ 0.006372 0.42861 2.5
11 3BPX SAL 0.0119 0.41441 2.7027
12 4RW3 TDA 0.01312 0.43282 2.91667
13 5AZC PGT 0.03189 0.42956 2.91667
14 2BD0 BIO 0.02417 0.40546 2.91667
15 4XBT 3ZQ 0.00691 0.40687 3.22581
16 3EE4 MYR 0.01192 0.40768 3.33333
17 4KCF AKM 0.006439 0.42382 3.75
18 5CKS GAL 0.008678 0.40882 3.75
19 3JRS A8S 0.0142 0.40405 3.75
20 1A05 IPM 0.01757 0.40161 3.75
21 3Q8G PEE 0.01736 0.43072 4.16667
22 2C0U FAD NBT 0.03143 0.40474 4.16667
23 2WTN FER 0.009547 0.40893 5
24 4F4P 0SB 0.04934 0.40863 5
25 4NAT 2W5 0.02782 0.40842 5
26 2Q2Y MKR 0.02867 0.40775 5
27 2Q2Y ADP 0.02991 0.40775 5
28 3GUZ PAF 0.01242 0.40374 5.11364
29 3KP6 SAL 0.003879 0.44281 5.29801
30 1YC4 43P 0.002431 0.42768 5.30303
31 5OCA 9QZ 0.00857 0.42699 5.55556
32 1QV1 CZH 0.0132 0.41449 5.64103
33 4DXJ IPE 0.009888 0.42452 6.25
34 4DXJ 0M9 0.009556 0.42272 6.25
35 5UI2 EQ3 0.02658 0.40534 6.25
36 5XNA SHV 0.007414 0.42132 6.52174
37 4DOO DAO 0.01084 0.40422 7.31707
38 3KDU NKS 0.00009228 0.54454 7.91667
39 4IGH ORO 0.01198 0.44602 7.91667
40 4IGH FMN 0.01198 0.44602 7.91667
41 4IGH 1EA 0.01198 0.44602 7.91667
42 3HP9 CF1 0.004826 0.43627 7.91667
43 3ET1 ET1 0.001044 0.42155 7.91667
44 2HHP FLC 0.01375 0.41754 7.91667
45 4XNV BUR 0.01491 0.40821 7.91667
46 3G08 FEE 0.0173 0.4308 8.08081
47 3G9E RO7 0.0002706 0.50479 8.33333
48 3ET3 ET1 0.0001441 0.43799 8.33333
49 1TV5 N8E 0.005505 0.43701 8.33333
50 1ZOA 140 0.02903 0.4065 8.75
51 2QZT PLM 0.006409 0.4299 9.00901
52 4MRP GSH 0.002273 0.45826 9.16667
53 1NF8 BOG 0.005206 0.43621 9.17874
54 1JGS SAL 0.003487 0.42212 9.42029
55 1BGQ RDC 0.007601 0.42487 10.2222
56 3ANP DCC 0.01983 0.40579 10.7843
57 4OMJ 2TX 0.01629 0.41491 11.25
58 1O6U PLM 0.005731 0.4032 11.25
59 1BRW URA 0.01623 0.40462 12.0833
60 3R96 ACO 0.03924 0.40076 17.0213
61 3R96 AMP 0.03924 0.40076 17.0213
62 1OW4 2AN 0.007875 0.40426 17.8295
63 1M13 HYF 0.001731 0.46202 20.4167
64 2YLD CMO 0.012 0.41313 21.2598
65 4WPF 3SN 0.0009433 0.40151 22.9167
66 2BP1 FLC 0.01242 0.41956 23.3333
67 4DK7 0KS 0.00005542 0.4675 25.4167
68 3GYT DL4 0.00004382 0.43817 25.4167
69 3B1M KRC 0.0007938 0.40331 26.3158
70 3O55 FAD 0.02128 0.40161 26.3158
71 3RUU 37G 0.00001125 0.4292 26.6376
72 5ICK FEZ 0.0008009 0.42329 26.6376
73 3DCT 064 0.00002574 0.43336 28.5714
74 3BQD DAY 0.000000196 0.63518 33.75
75 5HCV 60R 0.0000000001124 0.65969 34.1667
76 2A3I C0R 0.0000000001718 0.64078 34.1667
77 1HG4 LPP 0.0000105 0.43528 35.8333
78 1G2N EPH 0.00009133 0.51261 35.9848
79 1DB1 VDX 0.0000711 0.53215 36.8421
80 3AQT RCO 0.006222 0.4287 36.8421
81 1M1B SPV 0.01406 0.40649 36.8421
82 3KMR EQN 0.000005077 0.50741 39.1667
83 1XAP TTB 0.00000409 0.50163 39.1667
84 1FCZ 156 0.00001246 0.46201 39.5745
85 2DYR PGV 0.03183 0.40445 41.3043
86 1FBY REA 0.00000009632 0.53104 41.4226
87 2LBD REA 0.00001725 0.45002 42.1053
88 2Q8H TF4 0.01045 0.42977 42.1053
89 1DKF OLA 0.00000006838 0.61906 42.4893
90 1DKF BMS 0.000002197 0.49061 42.4893
91 4POJ 2VP 0.00000003542 0.67637 42.8571
92 4M8E 29V 0.00000002509 0.56072 42.8571
93 3OKI OKI 0.001151 0.4071 42.8571
94 3H0A 9RA 0.00000007635 0.64839 42.9825
95 3H0A D30 0.002937 0.44501 42.9825
96 1PZL MYR 0.00000006778 0.59027 43.8819
97 1YMT DR9 0.00001709 0.55573 45
98 1YP0 PEF 0.0000176 0.45755 45.1883
99 3FS1 MYR 0.00000002123 0.66732 45.2174
100 4QJR PIZ 0.00002442 0.44005 46.1224
101 1ZDT PEF 0.0000163 0.43823 46.888
102 5UNJ RJW 0.000009426 0.51512 48.3333
103 1YUC EPH 0.00000513 0.46198 48.3333
104 1ZDU P3A 0.00001282 0.43907 48.3333
105 1YOK P6L 0.0000005271 0.43023 48.3333
Pocket No.: 2; Query (leader) PDB : 4J24; Ligand: EST; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 4j24.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UC9 MYR 0.01906 0.40145 2.21239
2 4RW3 PLM 0.04324 0.40205 2.91667
3 3LXI CAM 0.002562 0.44437 4.58333
4 3WCA FPS 0.02419 0.40023 5
5 4WGF HX2 0.02459 0.40582 8.29268
6 1JR8 FAD 0.01758 0.40122 9.40171
7 5JKG 6LF 0.03674 0.40127 31.5789
Pocket No.: 3; Query (leader) PDB : 4J24; Ligand: EST; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 4j24.bio4) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YNC YNC 0.03634 0.40053 0.833333
2 1R6N 434 0.01647 0.40421 3.31754
3 5JNN 6LM 0.01093 0.41274 5.26316
4 5U98 1KX 0.04137 0.4014 6.06061
5 2WCJ M21 0.01845 0.40021 7.0922
Pocket No.: 4; Query (leader) PDB : 4J24; Ligand: EST; Similar sites found: 2
This union binding pocket(no: 4) in the query (biounit: 4j24.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EWC MCF 0.02136 0.40012 2.91667
2 4QEK GLC 0.027 0.40319 5.98007
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