Receptor
PDB id Resolution Class Description Source Keywords
5DZ1 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE ER-ALPHA LIGAND-BINDING DOMAIN IN C WITH THE CYCLOFENIL DERIVATIVE 4,4'-[(4-ETHYLCYCLOHEXYLIDENM ETHANEDIYL]DIPHENOL HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR LIGAND BINDING PROTLIGAND COMPLEX TRANSCRIPTION
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
5JY A:900;
B:901;
Valid;
Valid;
none;
none;
submit data
308.414 C21 H24 O2 CCC1C...
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 309 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 263 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 221 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: 5JY; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 5JY 1 1
2 5JX 0.688889 0.774194
3 5KG 0.659574 0.685714
4 5K0 0.622222 0.862069
5 5K7 0.603774 0.764706
6 5K4 0.54717 1
7 5KA 0.533333 0.631579
8 7FL 0.5 0.766667
9 5HW 0.45283 0.896552
10 5K1 0.446429 0.8125
11 5KF 0.423729 0.685714
12 5K5 0.413793 0.793103
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: 4
This union binding pocket(no: 1) in the query (biounit: 5aav.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 6GGG EYN 32.9365
2 5HCV 60R 34.9206
3 3RY9 1CA 41.2
4 2Q1H AS4 43.2
Pocket No.: 2; Query (leader) PDB : 5AAV; Ligand: GW5; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 5aav.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 5LX9 OLB 2.77778
2 2A3I C0R 32.5397
3 6GGG EYN 32.9365
4 5HCV 60R 34.9206
5 3RY9 1CA 41.2
6 2Q1H AS4 43.2
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