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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GW5 B:1546;
A:1552;
Valid;
Valid;
none;
none;
ic50 = 3.24 nM
354.441 C25 H22 O2 CC/C(...
View in 3D viewer
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 (131)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 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[....
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: GW5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GW5 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 with APoc: 412
This union binding pocket(no: 1) in the query (biounit: 5aav.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 4RJD TFP None
3 1DTL BEP None
4 4F4S EFO None
5 4DE3 DN8 None
6 4EKQ NPO None
7 6CS9 PIO None
8 5TVI MYR None
9 4XPL ACO None
10 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY None
11 3RET SAL None
12 3RET PYR None
13 6FHQ DE5 None
14 1UVC STE None
15 2F2G HMH None
16 1ZEI CRS None
17 5FBF DCM None
18 1DZK PRZ None
19 4UA3 COA None
20 5URY PAM None
21 1D1G MTX None
22 6D28 NEC None
23 3GKJ HC3 None
24 2CIX CEJ 0.793651
25 1BGQ RDC 0.888889
26 3L1N PLM 1.54639
27 2C9E PID 1.5873
28 3WCA FPS 1.5873
29 6GL8 F3Q 1.74419
30 5I8F ML1 1.81818
31 3O01 DXC 1.98413
32 4IA6 EIC 1.98413
33 3X01 AMP 1.98413
34 2UW1 GVM 1.98413
35 1SJD NPG 1.98413
36 4IP7 FLC 1.98413
37 3I9U DTU 1.98413
38 3EE4 MYR 1.98413
39 4RKK GLC GLC GLC GLC GLC GLC 1.98413
40 5M37 9SZ 2.17391
41 5X5M 7YU 2.31481
42 4IBF 1D5 2.32558
43 6CB2 OLC 2.38095
44 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.38095
45 1ZPD CIT 2.38095
46 3QCP FAD 2.38095
47 1Q7E MET 2.38095
48 4V3I ASP LEU THR ARG PRO 2.38095
49 3LKF PC 2.38095
50 3KVY URA 2.38095
51 3T58 FAD 2.38095
52 4WX0 HXD 2.38095
53 4LAX FK5 2.38095
54 5F5N 5VD 2.38095
55 2GMH UQ5 2.38095
56 5KOR GDP 2.38095
57 4F97 GDP 2.38095
58 1J78 OLA 2.38095
59 4X8D AVI 2.38095
60 2CNT COA 2.5
61 3KXC PLM 2.53165
62 3E3U NVC 2.53807
63 4H07 IPH 2.5974
64 4RC8 STE 2.7027
65 1ECM TSA 2.75229
66 4DOL PLM 2.76498
67 5AZC PGT 2.77778
68 3B9Z CO2 2.77778
69 5K53 STE 2.77778
70 2WH8 II2 2.77778
71 1AUA BOG 2.77778
72 1W6F ISZ 2.77778
73 3EUF BAU 2.77778
74 3LDQ 3P1 2.77778
75 3MTW M3R 2.77778
76 5LX9 OLB 2.77778
77 2B4B B33 2.92398
78 4NB5 2JT 2.92398
79 3KO0 TFP 2.9703
80 2WOR 2AN 3
81 3IA4 MTX 3.08642
82 2YLD CMO 3.14961
83 2GWH PCI 3.1746
84 6BMS POV 3.1746
85 1D8C SOR 3.1746
86 4DXJ 0M9 3.1746
87 3KC1 2T6 3.1746
88 4JZX 476 3.1746
89 3OJI PYV 3.1746
90 4K10 NI9 3.1746
91 3ZS7 ATP 3.1746
92 3P0K FAD 3.1746
93 5B0I BOG 3.207
94 2JAP J01 3.23887
95 6AC9 ANP 3.24324
96 5F5R ANP 3.36134
97 1HBK MYR 3.37079
98 1HBK COA 3.37079
99 4NTO 1PW 3.38164
100 1JR8 FAD 3.4188
101 4WQ2 3SU 3.46821
102 5M36 9SZ 3.49345
103 1SBR VIB 3.5
104 2V5E SCR 3.5
105 5U97 PIT 3.57143
106 4G86 BNT 3.57143
107 3NB0 G6P 3.57143
108 3HP9 CF1 3.57143
109 5IM3 DTP 3.57143
110 2FV1 GAD NDG 3.57143
111 4B7E OGA 3.57143
112 5K52 OCD 3.57143
113 1EWF PC1 3.57143
114 4QGE 35O 3.57143
115 1TMX HGX 3.57143
116 2OBD PCW 3.57143
117 2QZT PLM 3.6036
118 5UC4 83S 3.63636
119 5DCH 1YO 3.64583
120 3AQT RCO 3.67347
121 1RL4 BL5 3.7234
122 5ZBK AMP 3.94089
123 6BR8 6OU 3.96825
124 5OLK DTP 3.96825
125 6CGN DA 3.96825
126 3LLI FAD 3.96825
127 6BR8 PGV 3.96825
128 2FDW D3G 3.96825
129 2VL8 UDP 3.96825
130 3GFZ FMN 3.96825
131 2VL8 CTS 3.96825
132 3W68 VIV 3.96825
133 2X5W K2B 3.96825
134 3NJQ NJQ 4.14508
135 3B6C SDN 4.2735
136 1NF8 BOG 4.34783
137 1YKD CMP 4.36508
138 2OHV NHL 4.36508
139 1LSH PLD 4.36508
140 5EDE 5M6 4.36508
141 3H78 BE2 4.36508
142 4GBD MCF 4.36508
143 4OGQ 1O2 4.375
144 4OGQ SQD 4.375
145 4OGQ UMQ 4.375
146 4OGQ 7PH 4.375
147 4OGQ 2WM 4.375
148 4OGQ 2WD 4.375
149 3TL1 JRO 4.40252
150 3QKD HI0 4.41989
151 1Y4Z PCI 4.44444
152 4QC6 30N 4.46927
153 4JE7 BB2 4.56853
154 1XW6 GSH 4.58716
155 6GD6 EVB 4.62963
156 3EYK EYK 4.65116
157 1YC4 43P 4.7619
158 2ZPA ACO 4.7619
159 3SRV S19 4.7619
160 4KCF AKM 4.7619
161 3R9V DXC 4.7619
162 3NMV PYV 4.7619
163 6AP6 TLF 4.7619
164 3RDE OYP 4.7619
165 1N6B DMZ 4.7619
166 3B96 MYA 4.7619
167 5N5U 7N8 4.7619
168 1UUY PPI 4.79042
169 3G4Q MCH 4.79452
170 1OQC FAD 4.8
171 1X0P FAD 4.8951
172 5N26 CPT 4.94506
173 5W7B MYR 4.96454
174 3MBG FAD 5.03597
175 3ZLR X0B 5.06329
176 3W5N RAM 5.15873
177 6DIO CIT 5.15873
178 5OSW DIU 5.15873
179 5OSW AE4 5.15873
180 3ETG GWD 5.15873
181 1EBL COA 5.15873
182 3ETG GTP 5.15873
183 2HU5 GLY PHE 5.15873
184 6C7D EOJ 5.15873
185 1O6U PLM 5.15873
186 3RLB VIB 5.20833
187 4DS8 A8S 5.26316
188 3T50 FMN 5.46875
189 4RHP PEF 5.53191
190 1XMY ROL 5.55556
191 3HYW DCQ 5.55556
192 1UBY DMA 5.55556
193 5K0S 0OU 5.55556
194 3LDW ZOL 5.55556
195 1TIQ COA 5.55556
196 4XCL AGS 5.55556
197 4ZBR DIF 5.55556
198 3O55 FAD 5.6
199 3VVY ET 5.6701
200 4B8V NDG NAG NAG NAG 5.70175
201 5UGW GSH 5.71429
202 1Q1Y BB2 5.75916
203 4KVX ACO 5.76923
204 1S8G DAO 5.78512
205 5LXB 7A9 5.78512
206 4WGF HX2 5.85366
207 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.85774
208 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 5.88235
209 1ID0 ANP 5.92105
210 3TDC 0EU 5.95238
211 6C1R EFD 5.95238
212 4UBS DIF 5.95238
213 4COL DTP 5.95238
214 5G57 6M5 5.95238
215 5B4B LP5 6.04839
216 4Q9M 2ZW 6.09756
217 3N7S 3N7 6.25
218 4OIC A8S 6.28019
219 3R1V AZB 6.29921
220 2O1V ADP 6.34921
221 3E70 GDP 6.34921
222 4EIL FOL 6.34921
223 1W2D ADP 6.34921
224 2WPX ACO 6.34921
225 2WPW ACO 6.34921
226 1W96 S1A 6.34921
227 5BQS 4VN 6.34921
228 3G4G D71 6.4133
229 2QJY UQ2 6.41711
230 4UCC ZKW 6.43777
231 4RYV ZEA 6.45161
232 2BHW NEX 6.46552
233 4ELG 52J 6.62651
234 4ELG 52I 6.62651
235 3I6B KDO 6.66667
236 6B21 C9V 6.74603
237 1A05 IPM 6.74603
238 5MBC FMN 6.74603
239 6H8S FSZ 6.74603
240 4NKW PLO 6.74603
241 2BCG GER 6.79612
242 2D5X L35 6.84932
243 5B25 4QJ 7.14286
244 1G27 BB1 7.14286
245 2O5L MNR 7.18954
246 3OGN 3OG 7.25806
247 5VX5 FUC GAL NAG GAL BGC 7.40741
248 3DFR MTX 7.40741
249 4IS0 1R4 7.46888
250 1TV5 N8E 7.53968
251 3WQM B29 7.53968
252 2EV1 OLA 7.65766
253 3JRS A8S 7.69231
254 5UR6 8KM 7.73481
255 4K7O EKZ 7.7381
256 1OW4 2AN 7.75194
257 4XB4 45D 7.89474
258 2QS8 MET 7.89474
259 2RH1 CLR 7.93651
260 1ZED PNP 7.93651
261 3ROE THM 7.93651
262 5C1M OLC 8
263 3ZCB ATP 8.08081
264 2HHP FLC 8.33333
265 1KPH 10A 8.33333
266 3IX9 MTX 8.42105
267 2HFN FMN 8.49673
268 2PRG BRL 8.73016
269 2HFP NSI 8.73016
270 3FUR Z12 8.73016
271 2P1C GG3 8.73016
272 3G9E RO7 8.73016
273 4YSX E23 8.97436
274 1GHE ACO 9.03955
275 2EFJ 37T 9.12698
276 6A56 LAT 9.14634
277 4DR9 BB2 9.375
278 4AIG FLX 9.45274
279 5OCA 9QZ 9.52381
280 5OKL PAM 9.52381
281 4DOO DAO 9.7561
282 2VWA PTY 9.90099
283 1S17 GNR 10
284 5LGD PLM 10.0559
285 3KDJ A8S 10.3175
286 4UCF GLA 10.3175
287 5J6A P46 10.3175
288 4EJ1 FOL 10.4478
289 5C9J DAO 11.1111
290 6GMN F4E 11.1111
291 5C9J STE 11.1111
292 6ESN BWE 11.1111
293 5APK 76E 11.1111
294 6BR9 6OU 11.5079
295 6BR9 PGV 11.5079
296 3GXO MQA 11.5079
297 1GNI OLA 11.5079
298 5NTP 98E 11.7647
299 1M13 HYF 11.9048
300 5IXK 6EW 12.2807
301 2BIF BOG 12.3016
302 3RMK BML 12.3016
303 5X1M DHB 12.3016
304 3JRX S1A 12.6984
305 1XVB 3BR 12.9412
306 3SP6 IL2 13.0952
307 1K7L 544 13.0952
308 2NPA MMB 13.0952
309 3FEI CTM 13.0952
310 3ET1 ET1 13.0952
311 2P54 735 13.0952
312 3KDU NKS 13.0952
313 1Y7P RIP 15.2466
314 4LWU 20U 15.2941
315 5CHR 4NC 15.3285
316 5V3Y 5V8 15.4762
317 3B99 U51 15.4762
318 6F6E PLM 15.8228
319 2HJ3 FAD 16
320 3UP3 XCA 16.0494
321 5CX6 CDP 16.2698
322 4ZGM 32M 17.2131
323 3RLF MAL 17.4603
324 5MTE BB2 17.5182
325 1MID LAP 17.5824
326 3EWK FAD 17.6211
327 5FH7 5XL 17.7419
328 5IUY BOG 17.8571
329 5LOF 70R 17.8571
330 2YOO K2B 18.254
331 4HBM 0Y7 18.3333
332 4I67 G G G RPC 18.3908
333 5LWY OLB 18.6916
334 5LWY OLA 18.6916
335 3JZB 4HY 20.6349
336 4OGN 2U5 20.9524
337 4WT2 3UD 20.9524
338 2XCM ADP 21.6216
339 1N46 PFA 22.619
340 4OAS 2SW 22.9167
341 6D5V FVY 24.5509
342 5W97 CHD 25
343 5Z84 CHD 25
344 5ZCO CHD 25
345 2DYR PGV 25
346 2DYS PGV 25
347 2DYS TGL 25
348 6FS0 E4W 25.1572
349 3BEJ MUF 25.2101
350 1WS1 BB2 25.641
351 1RV1 IMZ 25.8824
352 2Y69 CHD 26.25
353 3W54 RNB 27.7778
354 2AX9 BHM 30.9524
355 3V49 PK0 30.9524
356 2A3I C0R 32.5397
357 5MWY YNU 32.5397
358 4UDB CV7 32.9365
359 5L7G 6QE 32.9365
360 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 32.9365
361 5TWO 7MV 33.3333
362 5HCV 60R 34.9206
363 4S15 4D8 35.3175
364 4DK7 0KS 36.4372
365 3KFC 61X 36.9048
366 5LGA 6VH 37.3016
367 5E7V M7E 37.3016
368 4Q0A 4OA 37.3016
369 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 37.3016
370 5K13 6Q7 37.3984
371 3IPQ 965 37.6984
372 3DCT 064 38.2979
373 3L0E G58 38.4921
374 6FX0 E9T 38.8889
375 3KMZ EQO 39.2857
376 3KMR EQN 39.2857
377 2O4J VD4 39.2857
378 3RUU 37G 39.3013
379 5ICK FEZ 39.3013
380 4DM8 REA 40.0794
381 4OIV XX9 40.2655
382 4P6X HCY 40.4762
383 3VRV YSD 40.4762
384 5XPL 8C9 40.4762
385 3RY9 1CA 41.2
386 4P6W MOF 41.2698
387 1NHZ 486 41.6667
388 1M2Z BOG 41.6667
389 5G5W R8C 41.6667
390 1M2Z DEX 41.6667
391 3BQD DAY 41.6667
392 3FAL REA 41.7355
393 1RDT L79 41.7355
394 1RDT 570 41.7355
395 3FAL LO2 41.7355
396 4LSJ LSJ 42.0635
397 2R40 EPH 42.0635
398 2R40 20E 42.0635
399 3H0A 9RA 42.1053
400 3H0A D30 42.1053
401 6A5Y 9CR 42.437
402 6A5Y 9R0 42.437
403 2Q1H AS4 43.2
404 4E2J MOF 43.2
405 3GN8 DEX 43.3735
406 5UFS 1TA 43.5484
407 1SR7 MOF 44.0476
408 4OAR 2S0 44.0476
409 3OKI OKI 44.206
410 5NTW 98N 45
411 5UC1 486 46.8468
412 3KPE TM3 47.0588
Pocket No.: 2; Query (leader) PDB : 5AAV; Ligand: GW5; Similar sites found with APoc: 201
This union binding pocket(no: 2) in the query (biounit: 5aav.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 5V4R MGT None
2 1L0I PSR None
3 2XRH NIO None
4 6EIZ FOH None
5 2RKN LP3 None
6 2Q4X HMH None
7 4WUJ FMN None
8 2ALG DAO None
9 2ALG HP6 None
10 5MT9 ARG None
11 3ZQE DXC None
12 5MT9 SRO None
13 5Y79 3PG 1.19048
14 2XZ9 PYR 1.5873
15 5J32 IPM 1.5873
16 1NE7 AGP 1.5873
17 6BYM HC3 1.97044
18 5EEH P9P 1.98413
19 5YAS FAC 1.98413
20 2PX6 DH9 1.98413
21 4N6H EJ4 1.98413
22 4IHL 1F5 2.12766
23 4URN NOV 2.22222
24 1I06 TZL 2.22222
25 2Z6D FMN 2.30769
26 1J78 VDY 2.38095
27 3CV2 OXL 2.38095
28 4LH7 NMN 2.38095
29 1KI6 AHU 2.38095
30 4I90 CHT 2.38095
31 3N9O OGA 2.38095
32 3N9P OGA 2.38095
33 3KFF ZBT 2.46914
34 3KFF XBT 2.46914
35 2VPY PCI 2.5641
36 2GBB CIT 2.5641
37 1FX8 BOG 2.77778
38 2CDC XYS 2.77778
39 1VBH PEP 2.77778
40 2QCX PF1 2.77778
41 1T27 PCW 2.77778
42 6F4T OGA 2.77778
43 1B4N GUA 2.77778
44 1OJ4 CDM 2.77778
45 5LDQ NAP 2.82486
46 3SHZ 5CO 3.1746
47 5WGC AFY 3.1746
48 1LOX RS7 3.1746
49 1P7T PYR 3.1746
50 2Z7I 742 3.1746
51 3WYJ H78 3.1746
52 1Y7I SAL 3.1746
53 4QCK ASD 3.1746
54 4QHP 32Q 3.1746
55 3OTH CLJ 3.1746
56 5JO1 6LM 3.24324
57 2WT9 NIO 3.40426
58 4XUB 43D 3.4188
59 1XZ3 ICF 3.44828
60 5XJ7 87O 3.48259
61 5JSP DQY 3.48259
62 3KV4 OGA 3.57143
63 2Q8G AZX 3.57143
64 3F70 MLZ 3.57143
65 4QDF 30Q 3.57143
66 2X1L MET 3.57143
67 4XNV BUR 3.57143
68 4DO1 ANN 3.57143
69 4RQL SNE 3.57143
70 1P1M MET 3.57143
71 3PMA SCR 3.57143
72 2ZBL BMA 3.57143
73 3R9C ECL 3.57143
74 3HQ9 OXL 3.57143
75 5KAX RHQ 3.61446
76 4OR7 25U 3.63636
77 4MNS 2AX 3.77358
78 1JNQ EGT 3.96825
79 4MRP GSH 3.96825
80 5YSQ INS 3.96825
81 3OQJ 3CX 3.96825
82 5ZKC 3C0 3.96825
83 3MKK GLC BGC 3.96825
84 4P3H 25G 4.14508
85 4JGP PYR 4.14747
86 5YZC 95C 4.25532
87 2Z77 NCA 4.31655
88 5GZK BGC 4.36508
89 2V95 HCY 4.36508
90 3CHT 4NB 4.36508
91 3UNG ADP 4.36508
92 4ZXF 4S7 4.36508
93 5LPZ ADP 4.36508
94 5MIL DUP 4.45545
95 2WG9 OCA 4.61538
96 2C91 TLA 4.7619
97 3SE5 ANP 4.87805
98 4WH9 3M8 4.91803
99 4M4Q 21A 4.97925
100 1DQE BOM 5.10949
101 5OM2 DXT 5.15873
102 3RS8 ALA TRP LEU PHE GLU ALA 5.15873
103 4OKD GLC GLC GLC 5.15873
104 1ZGA HMK 5.15873
105 5HCN DAO 5.15873
106 4BNU 9KQ 5.15873
107 4MC3 28U 5.15873
108 4LY9 1YY 5.15873
109 2WTN FER 5.17928
110 5MZI FYK 5.20607
111 2C3Q GTX 5.26316
112 6B5Q PPI CZS 2KY MLY 1XY 5.33333
113 5DKK FMN 5.51724
114 4OB6 S2T 5.55556
115 5KD8 TNR 5.55556
116 1XM4 PIL 5.55556
117 4CC6 L5Y 5.55556
118 1XMU ROF 5.55556
119 3HW5 AMP 5.55556
120 3U5S FAD 5.55556
121 5OHJ 9VE 5.55556
122 2GN2 C5P 5.55556
123 2VDY HCY 5.55556
124 3BJC WAN 5.55556
125 3RV5 DXC 5.61798
126 2CB8 MYA 5.74713
127 4R29 SAM 5.80357
128 4V1F BQ1 5.81395
129 5YEE LAB 5.88235
130 5ZZB LAB 5.88235
131 2XN3 ID8 5.95238
132 3GL0 HXX 5.95238
133 4UMJ BFQ 5.95238
134 1OPK MYR 5.95238
135 6F5U CQN 5.95238
136 1Q3A NGH 6.06061
137 5A4W QCT 6.13208
138 2W9S TOP 6.21118
139 2JC9 ADN 6.34921
140 6BJO DUY 6.4
141 5VRH OLB 6.74603
142 5EW9 5VC 6.74603
143 1M48 FRG 6.76692
144 2DUA OXL 6.89655
145 3SLS 77D 7.14286
146 6B2M COA 7.14286
147 1J1R ADE 7.14286
148 5YJS SAL 7.14286
149 4RLT FSE 7.48299
150 3AI3 SOL 7.53968
151 6CIB ADP 7.53968
152 3OUM TOF 7.53968
153 1TV5 A26 7.53968
154 4O4Z N2O 7.79221
155 2RH1 CAU 7.93651
156 3AHQ FAD 7.93651
157 5LY1 PPI 7.93651
158 5XNA SHV 7.97101
159 5C1M CLR 8
160 1N8V BDD 8.03571
161 5N18 8HZ 8.25688
162 5VJN IR8 8.55615
163 1I0B PEL 8.73016
164 5UV1 0FV 8.73016
165 6GK6 MYR 9.12698
166 5AHS COA 9.12698
167 1N9L FMN 9.17431
168 6F05 GTS 9.30233
169 4V1T ADP 9.52381
170 3SQP 3J8 9.92064
171 4KWD JF2 9.92064
172 2HFK E4H 10.3175
173 4YV5 SVR 10.6557
174 2OZ5 7XY 10.7143
175 5MYD DUP 10.7143
176 4Q86 AMP 10.7143
177 3G58 988 11.1111
178 5WL1 D3D 11.1111
179 1XQP 8HG 11.1111
180 5MWE TCE 11.4286
181 3GXO SAH 11.5079
182 5ZZA LAB 11.5079
183 5A86 D7E 11.9048
184 5UPK ANP 12.5
185 3G5K BB2 12.5683
186 3TKY N7I 12.6984
187 4XCZ T3Q 13.0952
188 2GNK ATP 16.0714
189 5KAU RHQ 16.3636
190 1MFI FHC 16.6667
191 2BYC FMN 16.7883
192 5FUS DAO 17.4603
193 2Z9I GLY ALA THR VAL 19.4444
194 3HR1 PF9 20.2381
195 4URX FK1 21.0811
196 4V2O CLQ 24.3902
197 2P7Q GG6 24.812
198 5ZCO PEK 25
199 5ZCO PGV 25
200 5Z84 PEK 25
201 4REF 3N0 36.5079
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