Receptor
PDB id Resolution Class Description Source Keywords
4ZN7 1.93 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ER-ALPHA LIGAND-BINDING DOMAIN (Y53 COMPLEX WITH DIETHYLSTILBESTROL HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR NUCLEUS PROTEIN-LIGANDTRANSCRIPTION
Ref.: PREDICTIVE FEATURES OF LIGAND-SPECIFIC SIGNALING TH ESTROGEN RECEPTOR. MOL.SYST.BIOL. V. 12 864 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DES A:601;
B:600;
Valid;
Valid;
none;
none;
submit data
268.35 C18 H20 O2 CC/C(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AAV 1.95 Å NON-ENZYME: TRANSCRIPT_TRANSLATE OPTIMIZATION OF A NOVEL BINDING MOTIF TO TO (E)-3-(3,5- DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2-METHYLPROPYL)-3-METHYL-2,3 ,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC AC ID (AZD9496), A POTENT AND ORALLY BIOAVAILABLE SELECTIVE EST ROGEN RECEP HOMO SAPIENS SIGNALING PROTEIN BREAST CANCER ESTROGEN RECEPTOR DOWNREGUFULVESTRANT AZD9496 NUCLEAR HORMONE RECEPTOR
Ref.: OPTIMIZATION OF A NOVEL BINDING MOTIF TO (E)-3-(3,5 DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2-METHYLPROPYL)-3-M 3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOL-1-YL)PHENYL) ACID (AZD9496), A POTENT AND ORALLY BIOAVAILABLE SE ESTROGEN RECEPTOR DOWNREGULATOR AND ANTAGO
Members (130)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 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[....
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: DES; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DES 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AAV; Ligand: GW5; Similar sites found: 147
This union binding pocket(no: 1) in the query (biounit: 5aav.bio1) has 60 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XPL ACO 0.003548 0.45527 None
2 1QY8 RDI 0.007486 0.44287 None
3 3RET SAL 0.01446 0.43193 None
4 3RET PYR 0.01446 0.43193 None
5 1DZK PRZ 0.02854 0.41348 None
6 4UA3 COA 0.02108 0.41117 None
7 1D1G MTX 0.04893 0.40752 None
8 3GKJ HC3 0.03157 0.40276 None
9 3I9U DTU 0.04321 0.41507 1.98413
10 4ZU4 4TG 0.04868 0.40161 2.02703
11 4V3I ASP LEU THR ARG PRO 0.02424 0.43736 2.38095
12 5F5N 5VD 0.03556 0.41493 2.38095
13 2GMH UQ5 0.01426 0.41366 2.38095
14 2W90 6PG 0.01385 0.40904 2.38095
15 4X8D AVI 0.0473 0.40404 2.38095
16 2CNT COA 0.0174 0.40711 2.5
17 3KXC PLM 0.005672 0.42623 2.53165
18 3E3U NVC 0.03924 0.40945 2.53807
19 2GBB CIT 0.02685 0.42884 2.5641
20 4H07 IPH 0.01119 0.40361 2.5974
21 1ECM TSA 0.03391 0.4232 2.75229
22 5LX9 OLB 0.001434 0.4835 2.77778
23 5K53 STE 0.006333 0.43605 2.77778
24 2WH8 II2 0.03461 0.42271 2.77778
25 1W6F ISZ 0.03973 0.41709 2.77778
26 3MTW M3R 0.03952 0.40626 2.77778
27 2B4B B33 0.02143 0.44228 2.92398
28 3IA4 MTX 0.007446 0.44678 3.08642
29 4JZX 476 0.02556 0.41591 3.1746
30 2JAP J01 0.01465 0.44339 3.23887
31 5F5R ANP 0.01173 0.44872 3.36134
32 4XUB 43D 0.04289 0.41394 3.4188
33 1SBR VIB 0.006094 0.4693 3.5
34 3HP9 CF1 0.0191 0.4377 3.57143
35 1EWF PC1 0.0008771 0.42407 3.57143
36 1TMX HGX 0.02408 0.40573 3.57143
37 5DCH 1YO 0.02603 0.43382 3.64583
38 1RL4 BL5 0.009087 0.42937 3.7234
39 2FDW D3G 0.0216 0.43408 3.96825
40 3W68 VIV 0.02561 0.40712 3.96825
41 3B6C SDN 0.0008346 0.51779 4.2735
42 5EDE 5M6 0.04759 0.41497 4.36508
43 4QC6 30N 0.007685 0.42598 4.46927
44 1YC4 43P 0.001324 0.49011 4.7619
45 2ZPA ACO 0.01028 0.42018 4.7619
46 3NMV PYV 0.03322 0.41012 4.7619
47 3RDE OYP 0.02172 0.40783 4.7619
48 1N6B DMZ 0.04039 0.40578 4.7619
49 3ZLR X0B 0.001641 0.42079 5.06329
50 3ETG GWD 0.01584 0.42644 5.15873
51 3LCV SAM 0.0112 0.41575 5.55556
52 5K0S 0OU 0.0265 0.41207 5.55556
53 4XCL AGS 0.02364 0.40879 5.55556
54 3VVY ET 0.01061 0.41418 5.6701
55 5UGW GSH 0.002049 0.50833 5.71429
56 1Q1Y BB2 0.04913 0.40434 5.75916
57 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.007934 0.41218 5.88235
58 1ID0 ANP 0.03004 0.41883 5.92105
59 3TDC 0EU 0.0007649 0.52772 5.95238
60 4UBS DIF 0.03006 0.42701 5.95238
61 3N7S 3N7 0.02754 0.43823 6.25
62 3R1V AZB 0.006426 0.42383 6.29921
63 1W2D ADP 0.03583 0.4182 6.34921
64 2WPX ACO 0.01758 0.41787 6.34921
65 4ELG 52J 0.0131 0.41535 6.62651
66 5VRH OLB 0.04138 0.42385 6.74603
67 1A05 IPM 0.04219 0.42295 6.74603
68 1M48 FRG 0.01714 0.44397 6.76692
69 3K3K A8S 0.02968 0.40405 7.109
70 1G27 BB1 0.02065 0.41446 7.14286
71 5B25 4QJ 0.0317 0.41115 7.14286
72 3DFR MTX 0.0323 0.41716 7.40741
73 1TV5 N8E 0.001716 0.50785 7.53968
74 1OW4 2AN 0.0176 0.43113 7.75194
75 3ZCB ATP 0.01365 0.43324 8.08081
76 1KPH 10A 0.02496 0.41045 8.33333
77 3IX9 MTX 0.009271 0.43469 8.42105
78 2PRG BRL 0.000009693 0.5814 8.73016
79 2HFP NSI 0.0007604 0.46827 8.73016
80 3FUR Z12 0.00003364 0.42493 8.73016
81 3G9E RO7 0.00002244 0.40162 8.73016
82 4YSX E23 0.02617 0.43356 8.97436
83 5AHS COA 0.009477 0.44139 9.12698
84 5OCA 9QZ 0.0004037 0.57151 9.52381
85 4DOO DAO 0.01703 0.42827 9.7561
86 2VWA PTY 0.02045 0.44596 9.90099
87 4EJ1 FOL 0.01464 0.42819 10.4478
88 1GNI OLA 0.0151 0.40264 11.5079
89 5IXK 6EW 0.003424 0.44872 12.2807
90 2BIF BOG 0.02956 0.40153 12.3016
91 4ZOM 4Q3 0.001875 0.40007 12.4444
92 3JRX S1A 0.04452 0.40079 12.6984
93 3SP6 IL2 0.000004449 0.59157 13.0952
94 1K7L 544 0.00001028 0.54249 13.0952
95 2NPA MMB 0.00003268 0.53926 13.0952
96 3FEI CTM 0.00004732 0.5224 13.0952
97 3KDU NKS 0.00002829 0.4326 13.0952
98 1Y7P RIP 0.005955 0.45687 15.2466
99 4LWU 20U 0.002566 0.47054 15.2941
100 5LOF 70R 0.003287 0.42568 17.8571
101 4XRZ SI6 0.01347 0.41756 18.254
102 2YOO K2B 0.03294 0.40455 18.254
103 4HBM 0Y7 0.01279 0.43114 18.3333
104 4I67 G G G RPC 0.0008871 0.50455 18.3908
105 5LWY OLB 0.0006704 0.50042 18.6916
106 2Z9I GLY ALA THR VAL 0.01988 0.44057 19.4444
107 3HR1 PF9 0.01706 0.41275 20.2381
108 3JZB 4HY 0.003901 0.42516 20.6349
109 4WT2 3UD 0.001778 0.43951 20.9524
110 1N46 PFA 0.01302 0.40776 22.619
111 4OAS 2SW 0.0004272 0.51045 22.9167
112 3BEJ MUF 0.0001907 0.49935 25.2101
113 3W54 RNB 0.003455 0.45584 27.7778
114 2AX9 BHM 0.000001923 0.51922 30.9524
115 3V49 PK0 0.00000005584 0.43206 30.9524
116 2A3I C0R 0.00000001294 0.69742 32.5397
117 4UDB CV7 0.000000007369 0.68594 32.9365
118 5L7G 6QE 0.0000000003091 0.4634 32.9365
119 5TWO 7MV 0.000005226 0.5821 33.3333
120 5HCV 60R 0.0000000054 0.72346 34.9206
121 4S15 4D8 0.01759 0.41213 35.3175
122 4DK7 0KS 0.0002703 0.50552 36.4372
123 4Q0A 4OA 0.003338 0.45282 37.3016
124 3DCT 064 0.0003611 0.47904 38.2979
125 3L0E G58 0.0006092 0.46226 38.4921
126 3KMZ EQO 0.000007794 0.54306 39.2857
127 2O4J VD4 0.002383 0.43696 39.2857
128 5ICK FEZ 0.001593 0.46834 39.3013
129 4OIV XX9 0.0009547 0.42497 40.2655
130 3VRV YSD 0.0002849 0.40416 40.4762
131 4P6X HCY 0.000000154 0.40131 40.4762
132 3RY9 1CA 0.00000002088 0.71257 41.2
133 4P6W MOF 0.0000002138 0.63407 41.2698
134 1M2Z DEX 0.0000001284 0.6583 41.6667
135 5G5W R8C 0.0000001406 0.61747 41.6667
136 1M2Z BOG 0.001857 0.52333 41.6667
137 1NHZ 486 0.001184 0.4038 41.6667
138 1RDT L79 0.000002408 0.59803 41.7355
139 1RDT 570 0.00001004 0.54767 41.7355
140 4LSJ LSJ 0.00000009871 0.41181 42.0635
141 2Q1H AS4 0.000000005097 0.73345 43.2
142 4E2J MOF 0.00000006268 0.6584 43.2
143 3GN8 DEX 0.00000005476 0.40641 43.3735
144 5UFS 1TA 0.00000005745 0.66013 43.5484
145 1SR7 MOF 0.00000003548 0.45974 44.0476
146 4OAR 2S0 0.00000001475 0.42302 44.0476
147 3OKI OKI 0.0008687 0.42422 44.206
Pocket No.: 2; Query (leader) PDB : 5AAV; Ligand: GW5; 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: 5aav.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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