Receptor
PDB id Resolution Class Description Source Keywords
4J26 2.3 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 A:600;
B:600;
Valid;
Valid;
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
4J26 2.3 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 4J26 - 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 : 4J26; Ligand: EST; Similar sites found: 118
This union binding pocket(no: 1) in the query (biounit: 4j26.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.04874 0.41073 None
2 2GFD RDA 0.01547 0.40545 1.27119
3 2A1L PCW 0.01458 0.42744 2.08333
4 4B7P 9UN 0.01979 0.42231 2.17391
5 1OLM VTQ 0.007258 0.42585 2.5
6 2ZCQ B65 0.04576 0.40169 2.5
7 4CLI 5P8 0.04479 0.40134 2.5
8 4G6I RS3 0.03159 0.40047 2.85714
9 5AZC PGT 0.04183 0.42305 2.91667
10 2QE0 NAP 0.01862 0.42017 2.91667
11 4RW3 TDA 0.01841 0.4127 2.91667
12 3EWC MCF 0.01891 0.4027 2.91667
13 4XBT 3ZQ 0.00649 0.40812 3.22581
14 1R6N 434 0.01154 0.41342 3.31754
15 3LOO B4P 0.0138 0.42185 3.33333
16 3EE4 MYR 0.007847 0.41636 3.33333
17 1RQJ RIS 0.01505 0.40753 3.33333
18 4KCF AKM 0.005229 0.42817 3.75
19 5UR1 YY9 0.01374 0.42694 3.75
20 5CKS GAL 0.005371 0.42316 3.75
21 3JRS A8S 0.01156 0.40832 3.75
22 3D9F FAD 0.008387 0.44655 4.16667
23 3Q8G PEE 0.0232 0.42408 4.16667
24 1JQI FAD 0.02737 0.4078 4.16667
25 3KDJ A8S 0.006057 0.41804 4.45545
26 3LXI CAM 0.003283 0.43884 4.58333
27 2Q2Y ADP 0.02359 0.41303 5
28 2Q2Y MKR 0.02259 0.41303 5
29 2WTN FER 0.008621 0.41107 5
30 4F4P 0SB 0.04831 0.40912 5
31 5K7K 6RJ 0.01901 0.40401 5
32 4NAT 2W5 0.03791 0.40153 5
33 3KP6 SAL 0.003909 0.4455 5.29801
34 1YC4 43P 0.002814 0.42477 5.30303
35 5OCA 9QZ 0.006715 0.43601 5.55556
36 1QV1 CZH 0.0106 0.41917 5.64103
37 5U98 1KX 0.03803 0.4033 6.06061
38 5L2J 6UL 0.00934 0.45116 6.12245
39 4DXJ IPE 0.007747 0.42978 6.25
40 4DXJ 0M9 0.008275 0.4258 6.25
41 2J7T 274 0.01009 0.42156 6.25
42 4ZBR DIF 0.02161 0.40876 6.25
43 4ZBR NPS 0.0205 0.40876 6.25
44 5UI2 EQ3 0.02548 0.40627 6.25
45 5XNA SHV 0.0123 0.41186 6.52174
46 4M73 SAH 0.02053 0.41416 7.08333
47 4DOO DAO 0.007129 0.41275 7.31707
48 1UVC STE 0.0007504 0.47547 7.69231
49 3KDU NKS 0.00007105 0.55041 7.91667
50 3ET1 ET1 0.001124 0.4503 7.91667
51 4XNV BUR 0.01477 0.40886 7.91667
52 3G08 FEE 0.01997 0.42751 8.08081
53 3G9E RO7 0.0001683 0.51506 8.33333
54 3ET3 ET1 0.0001178 0.50086 8.33333
55 3T03 3T0 0.001256 0.44576 8.33333
56 1TV5 N8E 0.00523 0.43848 8.33333
57 2HFP NSI 0.01104 0.41253 8.33333
58 4HEE 14R 0.0007733 0.41089 8.33333
59 1ZOA 140 0.03207 0.40429 8.75
60 2QZT PLM 0.007594 0.42629 9.00901
61 1NF8 BOG 0.004679 0.43945 9.17874
62 2FKW RG1 0.02303 0.40128 9.43396
63 1EWF PC1 0.01915 0.41862 9.58333
64 1BGQ RDC 0.009244 0.42072 10.2222
65 3ANP DCC 0.02118 0.40438 10.7843
66 1N4H REA 0.001302 0.45539 10.8333
67 4OMJ 2TX 0.01325 0.41938 11.25
68 1O6U PLM 0.007324 0.40799 11.25
69 3KRO DST 0.007713 0.42311 12.5
70 3KRO IPE 0.007713 0.42311 12.5
71 1DB1 VDX 0.0000697 0.53258 13.75
72 3L9R L9Q 0.0236 0.40795 15.3061
73 3L9R L9R 0.02821 0.40404 15.3061
74 1OW4 2AN 0.005427 0.41169 17.8295
75 1M13 HYF 0.001253 0.46895 20.4167
76 2PRG BRL 0.0003363 0.47478 20.4545
77 5X8Q 82R 0.01696 0.40197 22.9167
78 3IPQ 965 0.00003618 0.41518 25
79 3GYT DL4 0.00004015 0.52974 25.4167
80 4DK7 0KS 0.00006524 0.46447 25.4167
81 3BEJ MUF 0.000006468 0.56546 25.6303
82 3B1M KRC 0.0006225 0.40668 26.3158
83 3RUU 37G 0.000008066 0.43233 26.6376
84 5ICK FEZ 0.0006302 0.42734 26.6376
85 3DCT 064 0.00002347 0.54307 28.5714
86 1N83 CLR 0.005554 0.42851 30
87 1RL4 BL5 0.01169 0.41689 33.3333
88 3BQD DAY 0.0000001227 0.64485 33.75
89 2A3I C0R 0.0000000001242 0.78717 34.1667
90 5HCV 60R 0.00000000008416 0.66326 34.1667
91 1HG4 LPP 0.000008524 0.5685 35.8333
92 1G2N EPH 0.00007687 0.5162 35.9848
93 2LBD REA 0.00001715 0.54963 38.75
94 4DM8 REA 0.000002521 0.58501 39.1667
95 1XAP TTB 0.000003428 0.57348 39.1667
96 3KMR EQN 0.000004564 0.50863 39.1667
97 1FCZ 156 0.000009236 0.56038 39.5745
98 1FBY REA 0.00000008599 0.53163 41.4226
99 1FM9 9CR 0.0000001395 0.63921 41.5966
100 1FM9 570 0.00044 0.48994 41.5966
101 1DKF OLA 0.00000003972 0.65089 42.4893
102 1DKF BMS 0.000001491 0.59591 42.4893
103 4POJ 2VP 0.00000001883 0.68955 42.8571
104 4M8E 29V 0.0000000159 0.56556 42.8571
105 3OKI OKI 0.001021 0.40822 42.8571
106 3H0A 9RA 0.00000004186 0.66065 42.9825
107 3H0A D30 0.002105 0.45206 42.9825
108 1PZL MYR 0.00000003158 0.60253 43.8819
109 1XIU REA 0.0000001024 0.63908 43.913
110 1YMT DR9 0.00000869 0.57009 45
111 1YP0 PEF 0.000007622 0.56205 45.1883
112 3FS1 MYR 0.000000009821 0.68286 45.2174
113 4QJR PIZ 0.000009852 0.56338 46.1224
114 1ZDT PEF 0.000007341 0.44594 46.888
115 1YOK P6L 0.0000003391 0.65295 48.3333
116 1YUC EPH 0.000002844 0.58727 48.3333
117 1ZDU P3A 0.000007584 0.56889 48.3333
118 5UNJ RJW 0.00000247 0.53819 48.3333
119 4P3H 25G 0.004928 0.42227 50
120 1JGS SAL 0.004774 0.41796 50
121 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 0.02947 0.40901 50
122 2DYR PGV 0.03621 0.4016 50
Pocket No.: 2; Query (leader) PDB : 4J26; Ligand: EST; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 4j26.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OO8 RAJ 0.009806 0.41174 2.08333
2 3D78 NBB 0.02735 0.4243 2.52101
3 4JB1 FAD 0.0398 0.40952 4.58333
4 4XV1 904 0.03221 0.40005 7.5
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