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Receptor
PDB id Resolution Class Description Source Keywords
5TUO 2.5 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF THE COMPLEX OF HELICOBACTER PYLORI ALPH ANHYDRASE WITH 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE INHI HELICOBACTER PYLORI (STRAIN ATCC 7003926695) LYASE ALPHA-CARBONIC ANHYDRASE HELICOBACTER PYLORI ZINC METALLOENZYME 5-AMINO-1 3 4-THIADIAZOLE-2-SULFONAMIDE LLYASE INHIBITOR COMPLEX
Ref.: STRUCTURE-ACTIVITY RELATIONSHIP FOR SULFONAMIDE INH OF HELICOBACTER PYLORI ALPHA-CARBONIC ANHYDRASE. J. MED. CHEM. V. 59 11098 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN F:301;
G:301;
E:301;
B:301;
A:301;
D:301;
H:301;
C:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
1SA C:303;
H:303;
F:302;
B:303;
E:303;
A:303;
D:303;
G:303;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 323 nM
180.209 C2 H4 N4 O2 S2 c1(nn...
CL B:302;
D:302;
E:302;
A:302;
H:302;
G:302;
C:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YGF 2 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF THE COMPLEX OF HELICOBACTER PYLORI ALPH ANHYDRASE WITH ACETAZOLAMIDE HELICOBACTER PYLORI PERIPLASM ZINC METALLOENZYME LYASE
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF HELICOBACTER ALPHA-CARBONIC ANHYDRASE BY SULFONAMIDES. PLOS ONE V. 10 27149 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4YGF Ki = 21 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4YHA Ki = 225 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
3 5TT8 Ki = 315 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
4 5TT3 Ki = 193 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
5 5TUO Ki = 323 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4YGF Ki = 21 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4YHA Ki = 225 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
3 5TT8 Ki = 315 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
4 5TT3 Ki = 193 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
5 5TUO Ki = 323 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
50% Homology Family (494)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3K34 - SUA C13 H14 N2 O3 S3 c1cc(ccc1N....
2 4XE1 Ki = 77.3 nM IL5 C7 H6 N2 O5 S2 c1cc2c(cc1....
3 5JG3 - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
4 4HT0 Kd = 10 nM V50 C12 H9 F4 N3 O2 S2 Cc1cc(nc(n....
5 1IF8 Kd = 230 pM SBS C19 H21 N3 O3 S C[C@@H](CN....
6 1I9L Kd = 3.3 nM INV C14 H13 F N2 O3 S c1cc(ccc1C....
7 3VBD Ki = 8.6 nM 0FZ C16 H16 N2 O3 S COc1ccc2c(....
8 3M5E Kd = 0.043 uM JDR C13 H13 Cl N4 O3 S2 CSc1nc(c(c....
9 6BBS - BZ1 C12 H21 N3 O5 S3 CCN[C@H]1C....
10 3P5A Ki = 0.95 nM IT2 C5 H9 N O S2 C1COCCN1C(....
11 2AW1 Ki = 43 nM COX C16 H14 N2 O3 S Cc1c(c(no1....
12 4M2W - ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
13 5J8Z Ki = 5 nM FC4 C20 H16 Cl N5 O4 S2 C[C@H](C(=....
14 4QTL Kd = 120 nM WWO C15 H15 F3 N2 O5 S2 c1ccc(cc1)....
15 5BYI Ki = 30.7 nM 4WA C12 H12 N4 O2 S c1cc(ccc1N....
16 4PYX Kd = 910 nM V90 C16 H23 F3 N2 O3 S2 C1CCCC(CCC....
17 5WLT Ki = 155.5 nM 86B C12 H20 N2 O4 S CC(C)NC[C@....
18 5FLT Kd = 1280 uM VJJ C13 H10 O3 c1ccc(cc1)....
19 4RIV - LSA C7 H5 N O3 S c1ccc2c(c1....
20 5NEA Ki = 0.005 nM 8V8 C10 H10 N2 O3 S Cc1ncc(o1)....
21 5EKM Kd = 0.48 uM TG5 C12 H19 N3 O3 S CCCCNCC(=O....
22 3MHC Ki = 11 nM ARZ C13 H18 N4 O3 S2 C1C2CC3CC1....
23 5NXG Ki = 3 nM RA1 C13 H10 Cl N3 O5 S c1cc(ccc1N....
24 5L6K - QUK QVS 6H0 QUJ QVE n/a n/a
25 6B4D Kd = 0.78 uM 53X C15 H15 N3 O2 CCn1cc(c2c....
26 3M96 Kd = 0.06 uM E38 C15 H11 Br Cl N3 O3 S2 c1cc(c(cc1....
27 4ITP Ki = 54 nM 1GD C15 H16 N2 O3 S c1ccc(cc1)....
28 6CJV Ki = 300 nM G2Y C12 H19 Cl3 O8 C([C@@H]1[....
29 2GD8 ic50 = 379 nM PO1 C19 H28 N2 O7 S2 C[C@]12CC[....
30 5G03 - OE2 C11 H14 Br N3 O5 S c1cc(c(cc1....
31 4QSI Kd = 50 nM EWZ C16 H18 Cl N3 O4 S2 CC(C)(C)C1....
32 1BNV Kd = 1.7 nM AL7 C14 H17 N3 O5 S3 CN[C@@H]1C....
33 1I9Q Kd = 3.9 nM IOF C14 H11 F3 N2 O3 S c1cc(ccc1C....
34 2Q1Q Ki = 7 nM OSP C10 H14 N2 O4 S2 c1cc(ccc1N....
35 5LJT Ki = 1.2 nM A6N C15 H16 N4 O3 S c1ccc(cc1)....
36 1G0E - 4MZ C4 H6 N2 Cc1c[nH]cn....
37 4QIY Kd = 50 nM WWX C22 H21 F3 N2 O6 S2 c1ccc(cc1)....
38 2OSF ic50 ~ 148 uM TH0 C6 H6 O2 S c1cc(c(cc1....
39 5BRV Kd = 0.96 nM 9TH C28 H31 Cl Ir N3 O4 S2 C[C-]12C3(....
40 6D1L Ki = 7.6 nM FQV C10 H11 N O2 S Se CC#CC[Se]c....
41 5U0E Kd = 7.7 uM 7R4 C10 H9 N O S2 c1ccc(cc1)....
42 4PYY Kd = 29 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
43 1G45 Kd = 2.3 nM FSB C14 H13 F N2 O3 S c1ccc(c(c1....
44 5FNK Kd = 1005 uM 5OO C9 H6 Cl2 O2 c1cc(c(cc1....
45 2NNO Kd = 0.4 uM M28 C9 H11 N O4 S c1cc(ccc1C....
46 4Q81 Ki = 950 uM 7MH C7 H9 N O S CC1=CC(=S)....
47 3CA2 - AMS C6 H7 Hg N2 O2 S c1cc(c(cc1....
48 4Q7P Ki = 48 uM 3MH C6 H7 N O S CC1=CC=CN(....
49 4YYT Kd = 428.6 nM S2O C8 H11 N O3 S c1cc(ccc1C....
50 5E2K Ki = 9.3 nM BX4 C12 H12 N2 O2 S c1cc(cc(c1....
51 3M2N - J74 C12 H12 Cl N5 O4 S c1cc(ccc1C....
52 3OYS Ki = 9 nM OYS C14 H14 N2 O3 S c1ccc(cc1)....
53 6H29 Ki = 2.4 uM FK8 C8 H9 N O2 c1ccc(cc1)....
54 3RYZ Kd = 2.4 nM RYZ C11 H9 F7 N2 O3 S c1cc(ccc1C....
55 4M2V - BZ1 C12 H21 N3 O5 S3 CCN[C@H]1C....
56 3S8X Kd = 0.07 uM E59 C13 H13 N3 O4 S2 CC1=CC(=O)....
57 5U0G - 7QY C12 H13 N O4 S COc1ccc(c(....
58 3K7K Kd ~ 8.86 nM KCS C H2 S3 C(=S)(S)S
59 3T83 Ki = 105 nM MG5 C15 H25 N O11 S CCC(=O)O[C....
60 3BL1 Ki = 2520 nM BL1 C16 H16 Cl N3 O3 S C[C@H]1Cc2....
61 5EH7 Kd = 330 uM 5O5 C8 H6 Cl2 N4 O c1cc(c(cc1....
62 4RUY Ki = 12.8 nM 3W6 C9 H13 N O3 S CCCOc1ccc(....
63 3MHO Kd = 0.32 uM J43 C12 H11 Cl N4 O3 S2 CSc1nc(c(c....
64 4YX4 Kd = 1135.3 nM FB2 C6 H7 N O2 S c1ccc(cc1)....
65 4N16 ic50 = 0.22 mM CHD C24 H40 O5 C[C@H](CCC....
66 3K2F Ki = 63 nM NKX C14 H20 N4 O12 S3 CCN([C@H]1....
67 2WEO Kd = 118 nM FBW C6 H6 F N O2 S c1cc(cc(c1....
68 3PO6 - DT9 C12 H18 N2 O4 S C[C@H]1c2c....
69 3V7X Ki = 2.7 nM D7A C17 H20 N2 O5 S COc1ccc(cc....
70 3IBU Ki = 0.7 nM O48 C10 H23 N O3 S CCCCCCCCCC....
71 1BNT Kd = 0.16 nM AL2 C13 H14 N2 O6 S3 COc1ccc(cc....
72 4YXU Kd = 60.6 nM 4JE C9 H13 N O2 S CCCc1ccc(c....
73 4Q09 Kd = 6.7 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
74 5FLS Kd = 905 uM 6ZX C10 H9 Cl O2 C/C(=CC(=O....
75 3DCS Ki = 11.4 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
76 5TYA Kd = 32.9 uM 7QS C9 H7 N O2 S c1ccc(cc1)....
77 3RYV Kd = 86 nM RYV C9 H12 N2 O3 S CCNC(=O)c1....
78 2WEJ Kd = 839 nM FB2 C6 H7 N O2 S c1ccc(cc1)....
79 3MYQ Kd = 0.03 uM E27 C18 H13 Cl N4 O3 S2 c1ccc2c(c1....
80 4ZWZ - 510 C12 H22 N2 O12 S2 COC(=O)[C@....
81 4Q6D Kd = 0.0435 uM WW3 C12 H18 N4 O2 S c1cc(ccc1/....
82 3V5G Ki = 74 nM 0F3 C6 H9 N3 O4 S2 c1cc(ccc1N....
83 1EOU ic50 = 36 nM SMS C9 H15 N O10 S2 CC1(O[C@H]....
84 4RFC Ki = 5.7 nM 3O1 C15 H24 N2 O5 S CC(C)(C)OC....
85 6H33 Ki = 0.6 nM FKQ C18 H20 N2 O4 S c1ccc(cc1)....
86 5VGY Kd = 65.5 uM 9AA C12 H14 N2 O4 S COc1ccc(c(....
87 1BN4 Kd = 0.49 nM AL9 C12 H14 N2 O5 S3 COc1ccc(cc....
88 5NY3 Ki = 34 nM 9E8 C15 H16 Cl N3 O3 S c1cc(ccc1C....
89 1G4O Kd = 5.6 nM BSB C14 H14 N2 O3 S c1ccc(cc1)....
90 5SZ3 Ki = 2.5 nM 72H C15 H12 N2 O2 S c1ccc2c(c1....
91 4RUZ - 3W8 C8 H11 N O3 S CCOc1ccc(c....
92 3KIG ic50 = 245 nM DA4 C8 H7 N O2 S C#Cc1cccc(....
93 5SZ5 - 72E C13 H13 N O2 S Cc1ccccc1c....
94 3EFI - TRP C11 H12 N2 O2 c1ccc2c(c1....
95 3N0N Ki = 50 nM P9B C13 H8 F5 N3 O3 S c1cc(ccc1N....
96 4Q06 Kd = 15 nM V90 C16 H23 F3 N2 O3 S2 C1CCCC(CCC....
97 6CEH Ki = 36.5 nM EZ1 C9 H11 N O2 S Se C=CC[Se]c1....
98 2X7T Ki = 232 nM WZB C20 H30 N2 O6 S2 CCc1cc2c(c....
99 4Z1J Kd = 7.7 nM 4KC C16 H16 N2 O3 S c1ccc2c(c1....
100 5U0F Kd = 3.4 uM 7R1 C12 H13 N O3 S2 COc1ccc(c(....
101 3T5Z Ki = 8.96 uM B09 C7 H9 N O3 S CONS(=O)(=....
102 4FIK - TH0 C6 H6 O2 S c1cc(c(cc1....
103 4E3D Ki = 5 mM GTQ C7 H6 O4 c1cc(c(cc1....
104 1G46 Kd = 1.6 nM F2B C14 H12 F2 N2 O3 S c1cc(c(c(c....
105 5JEP - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
106 3IBL Ki = 14.6 nM O59 C8 H20 N2 O6 S2 C(CCCCOS(=....
107 5CLU Ki = 78 uM S8A C9 H7 N O5 S c1ccc2c(c1....
108 5FLR Kd = 1.35 uM XCZ C5 H7 N3 O2 S Cc1ccnc(n1....
109 5EKH Kd = 1.11 uM 5RD C11 H18 N2 O2 S CCCCNCc1cc....
110 5JG5 - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
111 6GOT Ki = 0.4 nM F6W C14 H15 N O2 S2 c1ccc(cc1)....
112 5ULN Ki = 14.2 nM 8JS C13 H12 F N3 O2 S2 c1cc(ccc1N....
113 1IF6 - FBU C6 H5 F2 N O2 S c1c(cc(cc1....
114 2O4Z Ki = 566 nM HSW H4 N2 O3 S NS(=O)(=O)....
115 3T84 Ki = 106 nM SG6 C8 H15 N O9 S CC(=O)O[C@....
116 4Q78 - 25X C3 H5 B10 N2 O2 S B1234B567B....
117 5EH8 Kd = 791 uM 5O6 C11 H12 O3 C/C(=CC(=O....
118 6C7X Ki = 65.2 nM EO7 C10 H13 Cl N6 O6 S c1nc2c(nc(....
119 5JGT - EVI C3 H4 N2 O2 S2 c1csc(n1)S....
120 2WD2 - MS5 C18 H22 N2 O5 S COc1cccc(c....
121 1CRA - TRI C2 H3 N3 c1[nH]cnn1
122 5W8B - A57 C17 H26 N3 Cc1cc([n+]....
123 4KNJ Kd = 11.1 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
124 1OKM - SAB C11 H17 N3 O3 S c1cc(ccc1C....
125 3RZ5 Kd = 13 nM RZ5 C12 H18 N2 O3 S CCCCCNC(=O....
126 4Q7S Ki = 38 uM 2YU C6 H7 N O S CC1=CC(=S)....
127 3N4B Ki = 96 nM WWZ C13 H12 F N3 O3 S c1cc(ccc1N....
128 3M1K Ki = 4.1 uM BEW C5 H6 N O S c1cc[n+](c....
129 1CIM Ki = 1.52 nM PTS C8 H12 N2 O4 S3 C[C@H]1C[C....
130 4MLT Ki = 1.4 mM TM4 C6 H6 O2 S CC1=C(C(=S....
131 3HKN Ki = 4.51 uM MFS C26 H37 N O19 S CC(=O)OC[C....
132 4RFD Ki = 8.9 nM 3O5 C10 H16 N2 O3 S c1cc(ccc1O....
133 2GEH Ki = 28 uM NHY C H4 N2 O2 C(=O)(N)NO
134 4ZX1 - 5L3 C13 H24 N2 O11 S2 CC(=O)O[C@....
135 4E49 Ki = 7.7 uM RCO C6 H6 O2 c1cc(cc(c1....
136 6EDA Ki = 0.21 uM J3V C14 H11 F3 N4 O6 S c1cc(ccc1C....
137 3M3X Kd = 0.15 uM JS7 C13 H15 N5 O5 S COc1c(c(nc....
138 6B5A - CQS C15 H17 N7 O3 S c1cc(ccc1C....
139 3B4F Ki = 7.2 nM TUO C15 H14 N4 O3 S c1ccc(cc1)....
140 5SZ0 Ki = 0.8 nM 72D C12 H11 N O2 S c1ccc(cc1)....
141 4E3G Ki = 8 mM PHB C7 H6 O3 c1cc(ccc1C....
142 4M2U Ki = 9.1 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
143 6EEO Ki = 0.37 uM J6V C14 H13 F N4 O6 S Cc1cc(ccc1....
144 4MDL Ki = 1.16 uM 25Y C3 H5 B10 N2 O2 S B1234B567B....
145 4R5B Ki = 185 nM 3J4 C10 H20 N2 O10 S2 C1CN(C[C@@....
146 4Q99 Ki = 52 uM HT4 C7 H8 O S Cc1ccc(c(c....
147 5N0E Ki = 3.6 nM 8F3 C22 H20 N2 O5 S c1ccc(cc1)....
148 4Z1E Ki = 5.7 nM DF5 C17 H15 N2 O4 S COc1ccc2c(....
149 5WEX Ki = 14.2 8JS C13 H12 F N3 O2 S2 c1cc(ccc1N....
150 1BNQ Kd = 0.32 nM AL4 C11 H19 N3 O5 S3 CCN[C@H]1C....
151 1XPZ Kd = 84 nM 4TZ C16 H14 N6 O3 S c1cc(ccc1C....
152 6H34 Kd = 0.5 nM FKK C18 H20 F N3 O3 S c1cc(ccc1C....
153 4Z1N Ki = 5.89 nM 4KD C18 H20 N2 O5 S COc1cc2c(c....
154 6H2Z Ki = 0.5 nM FKE C18 H20 N2 O3 S c1ccc(cc1)....
155 2NNV Kd = 0.03 uM M29 C11 H15 N O4 S CCOC(=O)CC....
156 4Q8X Ki = 270 uM 7FH C6 H4 F3 N O S C1=CC(=S)N....
157 4KV0 Ki = 12 nM MB7 C13 H14 N4 O5 S2 Cc1ccc(cc1....
158 1G1D Kd = 0.36 nM FSB C14 H13 F N2 O3 S c1ccc(c(c1....
159 4R5A Ki = 2 nM 3J4 C10 H20 N2 O10 S2 C1CN(C[C@@....
160 5SZ7 - 72H C15 H12 N2 O2 S c1ccc2c(c1....
161 4PZH Kd < 10 nM V13 C8 H7 F4 N O5 S2 C(CS(=O)(=....
162 4Q07 Kd < 5 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
163 3N3J Ki = 3.3 nM WWV C16 H19 N3 O3 S CC(C)c1ccc....
164 3CAJ Ki = 8 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
165 5DOH Kd = 32 nM 5DU C17 H17 F3 N2 O3 S2 c1ccc2c(c1....
166 5TI0 Ki = 61 uM 7CZ C7 H6 O S C1=CC=C(C(....
167 4RIU - 3QR C16 H18 N4 O9 S c1cc2c(cc1....
168 3NI5 Ki = 28 nM C1H C13 H15 N5 O9 S3 c1cc(cc(c1....
169 3SBH Kd = 0.033 uM E65 C14 H15 N3 O3 S2 Cc1cc(nc(n....
170 4QY3 Ki = 0.15 uM 3G1 C14 H12 O3 S c1ccc(cc1)....
171 3D9Z Ki = 2 nM D9Z C8 H6 Cl N3 O2 S2 c1ccc(c(c1....
172 5MJN Ki = 2.9 nM 7O8 C11 H10 Cl N O2 S3 c1cc(ccc1C....
173 4HEZ - 1MZ C4 H7 N2 Cn1cc[nH+]....
174 1G52 Kd = 0.29 nM F2B C14 H12 F2 N2 O3 S c1cc(c(c(c....
175 5TY8 Kd = 3.5 uM 7Q1 C9 H7 N O3 c1ccc(cc1)....
176 4Q87 Ki = 14 uM 4FH C6 H4 F3 N O S C1=CN(C(=S....
177 1I9O Kd = 3.8 nM IOC C14 H11 F3 N2 O3 S c1cc(ccc1C....
178 5FLQ Kd = 1080 uM IO2 C15 H14 O3 c1ccc(cc1)....
179 1YDD Kd = 86 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
180 2POV Ki = 75 nM I7B C6 H8 Cl N3 O4 S2 c1c(c(cc(c....
181 1G4J Kd = 2 nM FFB C14 H9 F5 N2 O3 S c1cc(ccc1C....
182 3D8W Ki = 7 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
183 5FNH - YIP C8 H6 Cl N4 O c1cc(cc(c1....
184 2WEH Kd = 1125 nM FB1 C6 H6 Cl N O2 S c1ccc(c(c1....
185 5NXP Ki = 10 nM 9DH C15 H17 N3 O3 S CN(CC(=O)N....
186 3M67 Kd = 0.18 uM E36 C17 H14 Cl N3 O5 S2 c1cc(c(cc1....
187 1I9M Kd = 3.3 nM INW C14 H12 F2 N2 O3 S c1cc(ccc1C....
188 5JE7 - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
189 2X7S Ki = 1660 nM WZC C19 H27 N O5 S C[C@]12CC[....
190 5BRU - 8TH C30 H35 Cl Ir N3 O4 S2 CCCC12C3([....
191 2FMG - PHE C9 H11 N O2 c1ccc(cc1)....
192 1TTM Kd ~ 45 nM 667 C14 H15 N O5 S c1cc2c(cc1....
193 5NY6 Ki = 14 nM R92 C15 H15 Cl N2 O4 S C[C@@H](c1....
194 3MHM Kd = 0.1 uM J75 C18 H18 N6 O4 S c1ccc(cc1)....
195 2POW Ki = 63 nM I7C C7 H8 F3 N3 O4 S2 c1c(c(cc(c....
196 5TXY Kd = 3.5 uM 7Q1 C9 H7 N O3 c1ccc(cc1)....
197 1AVN Kd = 0.125 mM HSM C5 H9 N3 c1c(nc[nH]....
198 5EHW Kd = 1005 uM 5OO C9 H6 Cl2 O2 c1cc(c(cc1....
199 1LUG - SUA C13 H14 N2 O3 S3 c1cc(ccc1N....
200 5LJQ Ki = 1 nM ANV C15 H16 N4 O3 S c1ccc(cc1)....
201 4E4A Ki = 9 mM JKE C7 H6 O2 S c1ccc(c(c1....
202 1ZE8 Ki = 21 nM PIU C16 H21 N2 O2 S Cc1cc([n+]....
203 1BNN Kd = 0.1 nM AL1 C13 H14 N2 O5 S3 COc1cccc(c....
204 4RUX Ki = 12 nM 3W3 C9 H11 N O3 S C=CCOc1ccc....
205 5BNL - 2HC C9 H8 O3 c1ccc(c(c1....
206 1XQ0 Kd = 454 nM 4TR C16 H13 Br N6 O3 S c1cc(ccc1C....
207 2Q1B Ki = 5950 nM LSA C7 H5 N O3 S c1ccc2c(c1....
208 4Q8Y Ki = 2300 uM HQT C9 H7 N O S c1ccc2c(c1....
209 5THN Ki = 96 uM 7CZ C7 H6 O S C1=CC=C(C(....
210 4YXO Kd = 125.4 nM 4JC C8 H11 N O2 S CCc1ccc(cc....
211 5DOG - 5DT C21 H19 F3 N2 O2 S2 c1ccc(cc1)....
212 3BET ic50 = 1.5 uM CTF C21 H28 N2 O4 S C[C@]12CC[....
213 4R59 Ki = 11 nM 3J3 C11 H22 N2 O10 S2 C1CN(CCC1O....
214 5DRS Kd = 1.1 nM 5EF C17 H17 F3 N2 O5 S2 c1ccc2c(c1....
215 5FDC Ki = 34.8 nM 5WN C9 H10 N2 O2 S2 c1ccc2c(c1....
216 1YDA Kd = 280 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
217 5NXI Ki = 217 nM 9DE C12 H11 Br N2 O4 S2 c1cc(ccc1N....
218 1CNX Kd = 43 nM EG2 C13 H21 N3 O5 S c1cc(ccc1C....
219 5LMD - RC4 C16 H18 B N2 O5 [B-]1(c2cc....
220 4BCW - TU0 C8 H7 Br O4 S c1cc(c(cc1....
221 5AML Ki = 0.7 nM 51J C11 H12 N2 O6 S2 CC#CCNS(=O....
222 4Q7V Ki = 260 uM 5MH C6 H7 N O S CC1=CN(C(=....
223 3RYX Kd = 7.3 nM RYX C10 H9 F5 N2 O3 S c1cc(ccc1C....
224 5EH5 Kd = 1.35 uM XCZ C5 H7 N3 O2 S Cc1ccnc(n1....
225 1IF9 - SBB C19 H21 N3 O3 S CC[C@H](CN....
226 5FNI Kd = 330 uM YIH C8 H5 Cl2 N4 O c1cc(c(cc1....
227 4RN4 Ki = 114 nM 3T7 C20 H24 N10 O7 S2 c1ccc(cc1)....
228 2H15 Ki = 2135 nM B19 C12 H22 N2 O7 S CC1(O[C@@H....
229 4Q8Z - 4HO C6 H7 N O2 CC1=CC(=O)....
230 3T82 Ki = 307 nM SG4 C10 H17 N O10 S CC(=O)O[C@....
231 1KWR ic50 = 0.25 uM SG2 C8 H8 N2 O3 S2 CN1c2ccc(c....
232 5THI Ki = 245 uM 0TR C7 H6 O2 C1=CC=C(C(....
233 1OQ5 ic50 = 21 nM CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
234 2HL4 Ki = 23 nM BO1 C12 H18 N2 O7 S c1cc(ccc1N....
235 2OSM ic50 = 1.05 uM HTS C6 H6 O S c1ccc(c(c1....
236 3P58 Ki = 25.4 nM P58 C9 H11 N S2 CN(Cc1cccc....
237 1G53 Kd = 0.91 nM F6B C14 H12 F2 N2 O3 S c1cc(c(c(c....
238 5WG7 - AUD C4 H5 N O4 S CC1=CC(=O)....
239 4MTY - SBW C14 H14 N2 O4 S c1cc(cc(c1....
240 3BL0 Ki = 121 nM BL0 C5 H10 N4 O2 S2 CN(C)c1nnc....
241 2QOA Ki = 52 nM MAJ C9 H11 N O2 S c1cc2c(cc1....
242 3SAX Kd = 0.14 uM E50 C14 H14 Cl N3 O3 S2 CCc1cnc(nc....
243 4HEY - 4MZ C4 H6 N2 Cc1c[nH]cn....
244 1BCD Kd = 2 nM FMS C H2 F3 N O2 S C(F)(F)(F)....
245 5NEE Ki = 0.02 nM 8V5 C12 H13 N3 O5 S2 c1cc(sc1c2....
246 5E2R Ki = 86.2 nM 520 C19 H16 N2 O3 S c1cc(ccc1c....
247 3RZ7 Kd = 1.1 nM RZ7 C13 H9 F11 N2 O3 S c1cc(ccc1C....
248 3MHL Kd = 0.056 uM J71 C12 H13 N5 O5 S COc1c(c(nc....
249 2FNN Ki = 200 mM 4MZ C4 H6 N2 Cc1c[nH]cn....
250 3P5L Ki = 40.8 nM IT5 C13 H14 N2 S2 c1ccc(cc1)....
251 5E2S Ki = 0.98 nM 5CX C15 H17 N O2 S CC(C)c1ccc....
252 4Q08 Kd = 500 nM V90 C16 H23 F3 N2 O3 S2 C1CCCC(CCC....
253 2WD3 ic50 = 86 nM MS4 C16 H12 Cl N5 O3 S c1cc(c(cc1....
254 2POU Ki = 38 nM I7A C6 H6 Cl2 N2 O4 S2 c1c(cc(c(c....
255 6G3Q Ki = 57.9 nM FO9 C8 H17 N7 O2 S3 C1C(=NC(=S....
256 4E3F Ki = 3 mM GRE C7 H6 O4 c1cc(c(c(c....
257 3NB5 Ki = 18 nM R21 C16 H17 Cl N2 O4 S c1cc(ccc1C....
258 6EBE Ki = 0.2 uM J3V C14 H11 F3 N4 O6 S c1cc(ccc1C....
259 5AMG Ki = 6 nM IW7 C12 H18 N2 O6 S2 CCCCCNS(=O....
260 2HOC Ki = 0.3 nM 1CN C8 H7 Cl F N5 O4 S3 c1c(cc(c(c....
261 1I9N Kd = 2.2 nM IOA C14 H12 F2 N2 O3 S c1cc(ccc1C....
262 3DD8 Ki = 14 nM 2C7 C16 H21 N O5 S2 c1cc2c(cc1....
263 4Q9Y Ki = 2.1 uM M3T C7 H8 S Cc1cccc(c1....
264 5FLP Kd = 631 uM 6J5 C8 H7 Cl N4 O c1ccc(c(c1....
265 2WEG Kd = 314 nM FBV C6 H6 F N O2 S c1ccc(c(c1....
266 3RZ0 Kd = 28 nM RZ0 C11 H16 N2 O3 S CCCCNC(=O)....
267 4ZWY Ki = 10 nM 4SN C19 H32 N2 O14 S2 CC(=O)OC[C....
268 1CNY Kd = 14 nM EG3 C22 H30 N4 O6 S c1ccc(cc1)....
269 3MMF Ki = 37 nM D9H C11 H13 Cl N6 O3 S c1cc(ccc1N....
270 5TFX Ki = 60.9 nM 7B1 C14 H11 N3 O4 S c1ccc(cc1)....
271 4WW6 Kd = 0.062 nM 3TV C9 H9 F4 N O2 S2 CCCSc1c(c(....
272 3SAP Kd = 0.014 uM E2I C16 H19 N3 O3 S2 CCCCc1cnc(....
273 2FOV Kd = 28 nM B30 C13 H15 Cu N3 O7 S c1cc(ccc1C....
274 2X7U Ki = 5340 nM WZA C19 H27 N O5 S C[C@]12CC[....
275 5JEG - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
276 2NNS Kd = 0.9 uM M25 C10 H14 N2 O3 S CC(=O)NCCc....
277 4Q6E Kd = 0.667 uM KR5 C14 H18 N4 O3 S Cc1cc(n(n1....
278 4JSZ Ki = 5000 uM FB2 C6 H7 N O2 S c1ccc(cc1)....
279 5FDI Ki = 18.5 nM 5WM C9 H10 N2 O4 S2 c1ccc2c(c1....
280 5GMN Kd = 18.8 uM 949 C18 H16 F N O4 S CC1(C(=O)C....
281 3FFP Ki = 72.5 nM LC1 C10 H8 N4 O2 S2 c1cc2c(cc1....
282 3R17 Ki = 390 nM 5UM C12 H11 F N2 O3 S2 c1cc(sc1)C....
283 5SZ2 Ki = 2 nM 72G C13 H11 N O3 S c1cc(cc(c1....
284 2HD6 Ki = 16 nM BOS C13 H12 N2 O3 S2 c1ccc(c(c1....
285 2QO8 Ki = 3.4 nM 3CC C17 H26 N2 O3 S CCCC(CCC)C....
286 5FNJ Kd = 5150 uM YI6 C10 H12 O3 CCOc1ccc(c....
287 1I91 ic50 = 1.15 nM INQ C17 H19 N3 O6 S3 c1cc(cc(c1....
288 4YXI Kd = 331.7 nM 4J8 C7 H9 N O2 S Cc1ccc(cc1....
289 1BN1 Kd = 0.46 nM AL5 C12 H14 N2 O4 S3 Cc1ccc(cc1....
290 5JQT Ki = 8180 nM 6M9 C7 H7 B O2 B1(c2ccccc....
291 1G48 Kd = 3.9 nM F6B C14 H12 F2 N2 O3 S c1cc(c(c(c....
292 5SZ4 - 72D C12 H11 N O2 S c1ccc(cc1)....
293 1AM6 ic50 = 47 uM HAE C2 H5 N O2 CC(=O)NO
294 1OKL Kd = 0.93 uM MNS C12 H14 N2 O2 S CN(C)c1ccc....
295 3OY0 Ki = 10.1 nM OY0 C15 H24 N2 O3 S CCC[C@H](C....
296 2FOS Kd = 27 nM B17 C17 H23 Cu N3 O9 S c1cc(ccc1C....
297 2EZ7 Kd = 43.5 uM DHI C6 H10 N3 O2 c1c([nH+]c....
298 6HX5 Ki = 2.2 uM GXE C6 H6 Se c1ccc(cc1)....
299 3MZC Ki = 226 nM S6I C12 H17 N3 O3 S c1cc(ccc1N....
300 5A6H Ki = 88 nM OE2 C11 H14 Br N3 O5 S c1cc(c(cc1....
301 1IF7 Kd = 30 pM SBR C19 H21 N3 O3 S C[C@H](CNC....
302 3DCW Ki < 1 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
303 5JGS - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
304 3C7P ic50 = 0.1 nM POF C24 H27 N3 O5 S C[C@]12CC[....
305 5O07 Ki = 33.8 nM 1VQ C6 H10 N4 O5 S Cc1ncc(n1C....
306 5TH4 - BEW C5 H6 N O S c1cc[n+](c....
307 3DAZ Ki = 11.8 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
308 4PQ7 Ki = 9.5 nM IL3 C11 H14 N2 O3 S CC#CCOc1cc....
309 5L3O - QUJ QUK 6H0 QVS QVE n/a n/a
310 1G54 Kd = 1.5 nM FFB C14 H9 F5 N2 O3 S c1cc(ccc1C....
311 4Z1K Ki = 4.7 nM 4KB C16 H16 N2 O5 S c1cc(ccc1C....
312 4JSS Ki = 500 uM BEW C5 H6 N O S c1cc[n+](c....
313 2Q38 Ki = 5950 nM LSA C7 H5 N O3 S c1ccc2c(c1....
314 3HS4 Ki = 10 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
315 4BF6 Ki = 4.5 nM X0Q C13 H9 N5 O2 S2 c1cc(cc(c1....
316 2HKK Ka = 96 M^-1 ALE C9 H13 N O3 CNC[C@@H](....
317 2NNG Kd = 4.4 uM ZYX C8 H12 N2 O2 S c1cc(ccc1C....
318 3F8E Ki = 59 nM TE1 C15 H20 O5 CC(C)C[C@@....
319 5NYA Ki = 416 nM FB2 C6 H7 N O2 S c1ccc(cc1)....
320 5FLO Kd = 709 uM J4K C8 H7 Cl N4 O c1cc(ccc1O....
321 3DD0 Ki < 1 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
322 3ML2 Ki = 9.1 nM SU0 C18 H16 N2 O6 S COc1ccc2c(....
323 4M2R Ki = 3.2 nM BZ1 C12 H21 N3 O5 S3 CCN[C@H]1C....
324 4JSA Ki = 11 uM FB2 C6 H7 N O2 S c1ccc(cc1)....
325 3CYU Kd = 60 nM 0CR C74 H74 N10 O18 S COc1cc2c3c....
326 6EEA Ki = 0.21 uM J3V C14 H11 F3 N4 O6 S c1cc(ccc1C....
327 1IF4 - FBS C6 H6 F N O2 S c1cc(ccc1F....
328 1BNW Kd = 0.83 nM TPD C9 H10 N2 O4 S4 c1cc(sc1)C....
329 2EU3 - FF3 C3 H4 F2 N4 O2 S2 c1(nnc(s1)....
330 2QP6 Ki = 58.9 nM MB1 C6 H5 Cl N2 O4 S c1cc(c(cc1....
331 5JES - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
332 5JDV - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
333 4MDM Ki = 6.79 uM 26E C3 H5 B9 N2 O2 S B123B45B16....
334 3RZ8 Kd = 6.7 nM RZ8 C13 H20 N2 O3 S CCCCCCNC(=....
335 3EFT Ki = 12 nM 3BS C16 H25 Cl N4 O3 S2 CC1(CC(CC(....
336 5U0D Kd = 28.6 uM 7R7 C11 H11 N O4 S COc1ccc(c(....
337 1CIN Ki = 1.88 nM MTS C9 H14 N2 O4 S3 C[C@H]1C[C....
338 6ECZ Ki = 0.27 uM J4D C13 H6 F5 N4 O8 S c1c(cc(c(c....
339 4MLX Kd = 0.65 mM TM7 C6 H6 O2 S CC1=CC(=S)....
340 2FMZ Ki = 35 nM DPN C9 H11 N O2 c1ccc(cc1)....
341 5SZ6 - 72G C13 H11 N O3 S c1cc(cc(c1....
342 3IEO Ki = 331 nM AMJ C13 H18 N2 O3 CC(=O)N[C@....
343 3F4X Ki = 138 nM KLT C14 H11 Cl N2 O4 S c1ccc2c(c1....
344 3T5U Ki = 5.47 uM A09 C6 H7 N O3 S c1ccc(cc1)....
345 1BNU Kd = 0.2 nM AL3 C11 H12 N2 O5 S4 c1cc(sc1)C....
346 1OKN Kd = 2.3 nM STB C12 H19 N3 O3 S2 c1cc(ccc1C....
347 3DBU Ki = 8.8 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
348 4MO8 Ki = 10.1 nM 2VQ C6 H11 N5 O4 S Cc1ncc(n1C....
349 1I9P Kd = 3.9 nM IOE C14 H11 F3 N2 O3 S c1cc(ccc1C....
350 6B59 Ki = 8.2 nM CQS C15 H17 N7 O3 S c1cc(ccc1C....
351 3N2P Ki = 15 nM AYX C13 H12 N4 O5 S c1cc(cc(c1....
352 4QJM Kd = 6.7 nM V1F C21 H19 F3 N2 O4 S2 c1ccc(cc1)....
353 3M40 Kd = 0.17 uM J45 C10 H8 Cl N5 O4 S c1cc(ccc1N....
354 5TY9 Kd = 6.1 uM 7QV C11 H11 N O5 COc1ccc(c(....
355 5NXV Ki = 4 nM 9E2 C12 H12 Cl N5 O5 S Cc1c(c(nn1....
356 5NXO Ki = 5 nM 9HK C13 H12 N2 O4 S c1cc(ccc1C....
357 2FOU Kd = 80 nM B22 C21 H22 Cu N4 O8 S c1cc(cc(c1....
358 4QSA Kd = 40 nM EWW C13 H12 Cl N3 O4 S2 CC1=CC(=O)....
359 5FNG Kd = 1105 uM YIE C8 H6 Cl N4 c1cc(ccc1C....
360 4BF1 Ki = 2.4 nM 9FK C16 H12 N4 O2 S2 c1ccc2c(c1....
361 6C7W Ki = 3410 nM LMS C10 H14 N6 O6 S c1nc(c2c(n....
362 4ZWI - 62I C13 H24 N2 O11 S2 CC(=O)OC[C....
363 1BN3 Kd = 0.13 nM AL6 C13 H12 N2 O5 S3 COc1cccc(c....
364 4Q90 Ki = 7 mM 4H2 C6 H7 N S CC1=CC(=S)....
365 5EHV Kd = 826 uM 5ON C18 H16 O5 c1cc(cc(c1....
366 4MDG Ki = 0.7 uM 25X C3 H5 B10 N2 O2 S B1234B567B....
367 5JQ0 - 6M4 C7 H8 B O3 [B+]1(c2cc....
368 3MNU Ki = 48 nM BON C12 H19 B N2 O4 S B1(OC(C(O1....
369 2ABE Ki = 113 uM HIS C6 H10 N3 O2 c1c([nH+]c....
370 4HEW - 2MZ C4 H6 N2 Cc1[nH]ccn....
371 5G01 - OE2 C11 H14 Br N3 O5 S c1cc(c(cc1....
372 3RYY Kd = 38 nM RYY C10 H14 N2 O3 S CCCNC(=O)c....
373 5NXW Ki = 57 nM RA9 C10 H11 N5 O3 S3 c1cc(ccc1N....
374 3SBI Kd = 0.017 uM E90 C12 H11 N3 O3 S2 c1cnc(nc1)....
375 5FNL Kd = 826 uM 5ON C18 H16 O5 c1cc(cc(c1....
376 3RZ1 Kd = 1.8 nM RZ1 C12 H9 F9 N2 O3 S c1cc(ccc1C....
377 4QSB Kd = 1300 nM EWY C13 H13 N3 O4 S2 CC1=CC(=O)....
378 1YDB Kd = 5.8 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
379 5EKJ Kd = 1 uM TG4 C14 H23 N3 O3 S CCCCNCC(=O....
380 4Q7W Ki = 2300 uM 6MH C6 H7 N O S CC1=CC=CC(....
381 2EU2 - 5DS C5 H11 N5 O2 S2 CN(C)c1nnc....
382 4CQ0 - SXS C7 H6 N2 O3 S c1cc2c(cc1....
383 1MOO - 4MZ C4 H6 N2 Cc1c[nH]cn....
384 3DC3 Ki = 4.9 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
385 3MNA Ki = 41 nM DWH C12 H13 Cl N6 O4 S COC(=O)CNc....
386 1CNW Kd = 19 nM EG1 C15 H24 N4 O6 S c1cc(ccc1C....
387 4Z0Q Ki = 6.8 nM 4K9 C16 H16 N2 O3 S c1ccc2c(c1....
388 4LP6 - Q4I C68 H64 N12 O16 S CC(C)COc1c....
389 5THJ Ki = 1350 uM 0TR C7 H6 O2 C1=CC=C(C(....
390 2HNC Ki = 60 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
391 3S9T Kd = 0.22 uM E49 C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
392 4ILX Ki = 233 nM 1EZ C18 H24 N2 O3 S c1cc(ccc1N....
393 5AMD Ki = 2.8 nM 45I C15 H16 N2 O6 S2 c1ccc(cc1)....
394 3P4V Ki = 8 uM PMX C14 H14 Cl N O6 COC(=O)/C=....
395 3IBI Ki = 2.6 nM BOW C8 H19 N O3 S CCCCCCCCOS....
396 5JEH - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
397 2H4N Ki = 2 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
398 6EQU Ki = 419 nM BVE C31 H27 N2 O2 S c1ccc(cc1)....
399 5TY1 Kd = 3.5 uM 7QV C11 H11 N O5 COc1ccc(c(....
400 5FNM Kd = 791 uM 5O6 C11 H12 O3 C/C(=CC(=O....
401 1ZSB Kd = 250 mM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
402 3OYQ Ki = 10.3 nM OYQ C13 H20 N2 O3 S CC[C@H](C)....
403 3T85 Ki = 11.3 nM SG7 C10 H17 N O10 S CC(=O)O[C@....
404 1IF5 - FBT C6 H5 F2 N O2 S c1cc(c(c(c....
405 3IBN Ki = 24.5 nM O60 C10 H24 N2 O6 S2 C(CCCCCOS(....
406 4KAP - 1QV C7 H2 F4 N2 O2 S2 c12c(c(c(c....
407 5E28 Ki = 12.3 nM BC5 C12 H12 N2 O2 S c1cc(ccc1c....
408 5WGP - AUD C4 H5 N O4 S CC1=CC(=O)....
409 5LVS - QUJ QUK 6H0 QVS QVE n/a n/a
410 5SZ1 Ki = 1.2 nM 72E C13 H13 N O2 S Cc1ccccc1c....
411 1I90 ic50 = 1.28 nM INM C10 H15 N3 O5 S3 COCCC[N@]1....
412 6D1M Ki = 6.3 nM FQY C12 H17 N O2 S Se c1cc(ccc1S....
413 5NY1 Ki = 367 nM 9E5 C19 H20 N2 O4 S Cc1ccc2c(c....
414 4IWZ Ki = 51 nM 1GO C8 H8 N4 O3 S3 c1cc(sc1)C....
415 4E3H Ki = 90 nM HQE C6 H6 O2 c1cc(ccc1O....
416 1I8Z ic50 = 1.27 nM INL C18 H21 N3 O6 S3 COc1cccc(c....
417 2F14 Ki = 45 nM FL1 C29 H23 N3 O7 S2 c1cc(ccc1C....
418 3R16 Ki = 50 nM 5UN C12 H12 N2 O3 S2 c1cc(sc1)C....
419 6EEH Ki = 0.29 uM J4D C13 H6 F5 N4 O8 S c1c(cc(c(c....
420 1CIL Ki = 0.372 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
421 5WLV Ki = 3 nM 42G C21 H29 N3 O5 S CC(C)NC[C@....
422 4ZX0 - 5L2 C14 H24 N2 O13 S2 CC(=O)OC[C....
423 3MHI Kd = 0.2 uM J90 C11 H11 N5 O5 S c1cc(ccc1C....
424 3DCC Ki = 1.1 nM D9Z C8 H6 Cl N3 O2 S2 c1ccc(c(c1....
425 4KNI Kd = 16.7 nM E1E C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
426 3IGP ic50 = 94.5 nM DT7 C11 H16 N2 O4 S COc1cc2c(c....
427 3RYJ Kd = 16 nM RYJ C9 H9 F3 N2 O3 S c1cc(ccc1C....
428 2FOQ Kd = 235 nM B15 C20 H21 Cu N3 O7 S c1cc(ccc1C....
429 4ZWX Ki = 2 nM 5KZ C19 H32 N2 O14 S2 CC(=O)OC[C....
430 5N0D Ki = 3.3 nM 8F2 C22 H20 N2 O5 S c1ccc(cc1)....
431 4Q83 Ki = 64 uM 3FH C6 H4 F3 N O S C1=CN(C(=S....
432 4QJX Kd = 52 nM WWO C15 H15 F3 N2 O5 S2 c1ccc(cc1)....
433 4HU1 Kd = 29 nM V13 C8 H7 F4 N O5 S2 C(CS(=O)(=....
434 4KNN Kd = 16.7 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
435 4KNM Kd = 10 nM E1E C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
436 4QIZ Kd = 7.1 nM WWX C22 H21 F3 N2 O6 S2 c1ccc(cc1)....
437 5E2N Kd = 0.29 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
438 3CZV Ki = 16 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
439 4QJP Kd = 2.5 nM V1F C21 H19 F3 N2 O4 S2 c1ccc(cc1)....
440 4QSJ Kd = 5 nM EWW C13 H12 Cl N3 O4 S2 CC1=CC(=O)....
441 4COQ - SAN C6 H8 N2 O2 S c1cc(ccc1N....
442 4UOV - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
443 5TT3 Ki = 193 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
444 5TUO Ki = 323 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
445 4X5S - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
446 4QJ0 Kd = 48 nM WWX C22 H21 F3 N2 O6 S2 c1ccc(cc1)....
447 4QJO Kd = 40 nM V1F C21 H19 F3 N2 O4 S2 c1ccc(cc1)....
448 4KP8 Kd = 3330 nM E1G C12 H11 N3 O3 S2 c1cc(cc(c1....
449 4KP5 Kd = 833 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
450 1JD0 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
451 4QJW Kd = 16 nM WWO C15 H15 F3 N2 O5 S2 c1ccc(cc1)....
452 4HT2 Kd = 290 nM V50 C12 H9 F4 N3 O2 S2 Cc1cc(nc(n....
453 5MSB Kd = 35 nM V13 C8 H7 F4 N O5 S2 C(CS(=O)(=....
454 4WW8 Kd = 0.067 nM VD9 C9 H13 N O2 S2 CCCSc1ccc(....
455 4Q0L Kd < 10 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
456 6H36 Ki = 0.45 nM FKE C18 H20 N2 O3 S c1ccc(cc1)....
457 6H37 Ki = 2.6 nM FKQ C18 H20 N2 O4 S c1ccc(cc1)....
458 6H38 Ki = 7.8 nM FKK C18 H20 F N3 O3 S c1cc(ccc1C....
459 3ML5 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
460 6G9U Kd = 0.2 nM ETK C23 H27 F3 N2 O4 S2 c1cc(ccc1C....
461 6G98 Kd = 0.16 nM ER5 C27 H35 F3 N2 O4 S2 c1cc(ccc1C....
462 5FL6 Ki = 43.6 nM Y0R C13 H12 N4 O2 S2 Cc1ccc(cc1....
463 6FE0 Kd = 1.1 nM V90 C16 H23 F3 N2 O3 S2 C1CCCC(CCC....
464 5FL4 Ki = 101 nM 9FK C16 H12 N4 O2 S2 c1ccc2c(c1....
465 3IAI - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
466 6FE1 Kd = 0.05 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
467 5FL5 Ki = 6.4 nM 82E C13 H12 N4 O3 S2 COc1ccc(cc....
468 6EVR Ki = 8.8 nM BZW C20 H23 N3 O4 S CC(=O)N1CC....
469 2NMX Kd = 2.7 uM M25 C10 H14 N2 O3 S CC(=O)NCCc....
470 6HWZ Ki = 6.7 uM GXE C6 H6 Se c1ccc(cc1)....
471 6FAF Ki = 306.1 nM D3B C15 H17 N3 O4 S Cc1ccc(c(c....
472 1BZM - MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
473 2FW4 Kd = 30 nM HIS C6 H10 N3 O2 c1c([nH+]c....
474 6F3B Ki = 273.3 nM CJK C15 H17 N3 O4 S Cc1ccc(cc1....
475 3LXE Ki = 250 nM TOR C12 H21 N O8 S CC1(O[C@@H....
476 2IT4 Ki = 24.1 mM PPF C H3 O5 P C(=O)(O)P(....
477 2NN7 Kd = 0.3 uM M29 C11 H15 N O4 S CCOC(=O)CC....
478 5E2M Kd = 59 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
479 4WR7 Kd = 0.002 uM 3TV C9 H9 F4 N O2 S2 CCCSc1c(c(....
480 6G3V Ki = 922 nM FO9 C8 H17 N7 O2 S3 C1C(=NC(=S....
481 4WUQ - 3UG C11 H12 F4 N2 O2 S C1CCN(CC1)....
482 1CZM - AAS C8 H10 Hg N2 O4 S CC(=O)O[Hg....
483 2NN1 Kd = 1.5 uM M28 C9 H11 N O4 S c1cc(ccc1C....
484 4WUP Kd = 0.15 nM 3UF C8 H11 N O3 S2 c1cc(ccc1S....
485 2FOY Kd = 120 nM B30 C13 H15 Cu N3 O7 S c1cc(ccc1C....
486 5GMM Kd = 29.1 uM 949 C18 H16 F N O4 S CC1(C(=O)C....
487 1AZM - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
488 6EX1 Ki = 49.4 nM N19 C18 H21 N3 O3 S c1ccc(cc1)....
489 1FLJ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
490 1DMY - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
491 3F7B ic50 = 64 nM AG5 C20 H19 N3 O3 S2 c1ccc(cc1)....
492 4LU3 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
493 5CJF Ki = 0.26 nM 520 C19 H16 N2 O3 S c1cc(ccc1c....
494 4G7A - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1SA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1SA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 104
This union binding pocket(no: 1) in the query (biounit: 4ygf.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1P0Z FLC None
2 3WUC GLC GAL 1.45985
3 5O9W AKG 1.7094
4 5LI1 ANP 1.7094
5 2AGC DAO 1.85185
6 2D6M LBT 1.88679
7 2QX0 PH2 1.88679
8 3KO0 TFP 1.9802
9 4I9B 1KA 2.13675
10 4M1U A2G MBG 2.13675
11 4IMO PWZ 2.27273
12 5JSP DQY 2.48756
13 5YBN AKG 2.5641
14 1YKD CMP 2.5641
15 1EWF PC1 2.5641
16 3HPY MCT 2.5641
17 1ULE GLA GAL NAG 2.66667
18 1EX7 5GP 2.68817
19 3ZJX BOG 2.99145
20 4P25 FUC GAL NAG FUC 2.99145
21 4WHZ 3NL 2.99145
22 3NNF AKG 2.99145
23 4OMJ 2TX 2.99145
24 4CS9 AMP 3.1746
25 3ZO7 K6H 3.19149
26 2E56 MYR 3.47222
27 4FGC PQ0 3.63636
28 2AG4 LP3 3.65854
29 2AG4 OLA 3.65854
30 3WUD GLC GAL 3.67647
31 1A78 TDG 3.73134
32 5GLT BGC GAL NAG GAL 3.84615
33 4J36 FAD 3.84615
34 5LUN OGA 3.84615
35 2VE3 REA 3.84615
36 1ZB6 GST 3.84615
37 1ZB6 DIN 3.84615
38 5H9Q TD2 3.87097
39 4RYV ZEA 3.87097
40 4Y24 TD2 3.8961
41 2ET1 GLV 3.9801
42 5FQK 6NT 4.2735
43 4RDL FUC GAL NDG FUC 4.2735
44 1GT4 UNA 4.40252
45 1DZK PRZ 4.4586
46 1SLT NDG GAL 4.47761
47 3OYW TDG 4.47761
48 1GZW GAL BGC 4.47761
49 1W6O LAT 4.47761
50 3ZXE PGZ 4.51128
51 1M6P M6P 4.60526
52 2XOC ADP 4.70085
53 1T27 PCW 4.70085
54 3HCH RSM 4.79452
55 3SAO DBH 5
56 3SAO NKN 5
57 5NLD LBT 5.03597
58 3PG7 PTY 5.12821
59 5W1E PHB 5.12821
60 2P7Q GG6 5.26316
61 1ZZ7 S0H 5.55556
62 6FOF LAT 5.61225
63 5H9P TD2 5.6962
64 3E85 BSU 5.6962
65 1C1L GAL BGC 5.83942
66 4YLZ LAT NAG GAL 5.88235
67 2VQ5 HBA 5.97015
68 2A1X AKG 5.98291
69 2OVD DAO 6.04396
70 5NFB 8VT 6.25
71 1O7Q UDP 6.83761
72 5TZO 7V7 6.91489
73 2YMZ LAT 6.92308
74 5FPX GLY SER SER HIS HIS HIS HIS HIS 7.07965
75 2XMY CDK 7.26496
76 5EO8 TFU 7.26496
77 1QFT HSM 7.42857
78 5VX9 FUC GAL NAG GAL BGC 7.45342
79 4IE6 UN9 7.69231
80 5H62 UDP 7.69231
81 1S20 TLA 7.69231
82 3WV6 GAL BGC 8.11966
83 1IS3 LAT 8.14815
84 4IAW LIZ 8.51064
85 4KYS VIB 8.54701
86 5VNF VAL THR SER VAL VAL 8.54701
87 6GNO XDI 8.88889
88 3WG3 A2G GAL NAG FUC 8.98876
89 4WVW SLT 9.02778
90 2R0H CTO 9.14634
91 2YJ0 420 10.1449
92 5KOD IAC 10.2564
93 5T7I LAT NAG GAL 10.9677
94 4XMF HSM 12.5
95 3VV1 GAL FUC 13.125
96 3NV3 GAL NAG MAN 13.7681
97 3KFF XBT 14.1975
98 3KFF ZBT 14.1975
99 5Z84 CHD 17.0213
100 5ZCO CHD 17.0213
101 4MNS 2AX 20.1258
102 4K55 H6P 21.7742
103 5KEW 6SB 26.5957
104 4TWL ASC 44.0171
Pocket No.: 2; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 94
This union binding pocket(no: 2) in the query (biounit: 4ygf.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2VFT SOR 1.7094
2 2E3N 6CM 1.7094
3 5FI3 NAP 1.7094
4 4ER2 IVA VAL VAL STA ALA STA 1.7094
5 1IZE IVA VAL VAL STA ALA STA 1.7094
6 4IEN GDP 1.84049
7 3M3E GAL A2G NPO 1.86335
8 4OFG PCG 2.08333
9 5DRB 5FJ 2.13675
10 4NV7 COA 2.13675
11 5U5G NAP 2.13675
12 5DG2 GAL GLC 2.22222
13 5EZU MYR 2.24719
14 1LN1 DLP 2.33645
15 5L13 6ZE 2.5641
16 6C9B EGV 2.5641
17 5W10 CMP 2.5641
18 4J7Q B7N 2.5641
19 2I74 MAN MAN MAN MAN 2.6455
20 1UNB PN1 2.99145
21 1UNB AKG 2.99145
22 5VAD 91Y 2.99145
23 3QVL 5HY 2.99145
24 5ML3 DL3 3.3557
25 3I8T LBT 3.4188
26 3OH3 UAD 3.4188
27 1IOW PHY 3.4188
28 1IOW ADP 3.4188
29 3ACL 3F1 3.4188
30 1LVG 5GP 3.53535
31 3FW9 SLX 3.63636
32 2ZMF CMP 3.7037
33 1MDC PLM 3.78788
34 4J36 1HR 3.84615
35 3MYZ TFX 4
36 4WO4 JLS 4
37 5IXG OTP 4.14201
38 2BVL GLC 4.2735
39 2BVL UDP 4.2735
40 5FXD H7Y 4.2735
41 1IND EOT 4.42478
42 1W6P NDG GAL 4.47761
43 4BVA T3 4.70085
44 3PGL RZX 5
45 2ZRU FMN 5.12821
46 2YG2 FLC 5.23256
47 2YG2 S1P 5.23256
48 1N5S ADL 5.35714
49 1MH5 HAL 5.47945
50 5X7Q GLC GLC GLC GLC GLC 5.55556
51 5X7Q GLC GLC GLC GLC 5.55556
52 3FSY SCA 5.55556
53 6D61 4AA 5.64103
54 2DKH 3HB 6.41026
55 1PN0 IPH 6.83761
56 1PN0 FAD 6.83761
57 5N2D 8J8 6.94444
58 5JKG 6LF 7.26496
59 3QP8 HL0 7.6087
60 5ODY 9SK 7.97101
61 4BR5 ANP 8.11966
62 5MRH Q9Z 8.11966
63 3L5R 47X 8.19672
64 3QRC SCR 8.28025
65 4B2Z P5S 8.54701
66 1JQ3 AAT 8.54701
67 2WA4 069 8.54701
68 5IH9 6BF 8.97436
69 5D3X 4IP 8.98204
70 5W4W 9WG 9.40171
71 4KBA 1QM 9.40171
72 2E9L PLM 9.82906
73 2E9L OLA 9.82906
74 2E9L BGC 9.82906
75 1WW5 SGA BGC 10
76 1M1B SPV 10.6838
77 2XXP DSL 11.1111
78 5HRA DAS 11.5385
79 1WUB OTP 11.5385
80 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 11.9658
81 5JAX 6J7 12.5926
82 2ZYI STE 13.2479
83 3SHR CMP 14.1026
84 6CAY ERG 14.2012
85 3VQ2 LP4 LP5 MYR DAO 14.5833
86 3G08 FEE 16.1616
87 4WN5 MVC 16.5217
88 6E8I PTR 16.568
89 3UH0 TSB 18.8034
90 4ZU4 4TG 18.9189
91 4NG2 OHN 19.0217
92 3MTX PGT 19.2053
93 6MPT C30 19.2308
94 1Y0G 8PP 23.5602
Pocket No.: 3; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 26
This union binding pocket(no: 3) in the query (biounit: 4ygf.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2EQA AMP 2.5641
2 2A1L PCW 2.99145
3 3IQE F42 2.99145
4 5MUA GAL 2.99145
5 1ZQ5 E04 3.84615
6 1ZQ5 NAP 3.84615
7 3W68 VIV 3.84615
8 6C1S EFV 3.84615
9 5C8W PCG 4.1958
10 1QY1 PRZ 4.2735
11 1OVD ORO 4.2735
12 1OVD FMN 4.2735
13 4WVO 3UZ 4.2735
14 6A63 LAT 4.34783
15 4EU7 COA 4.70085
16 4EU7 CIT 4.70085
17 4LIT AKG 5.12821
18 3NBC LAT 5.40541
19 1I06 TZL 5.55556
20 4LY9 S6P 6.41026
21 4LY9 1YY 6.41026
22 1Z03 OCH 8.97436
23 4RFM 3P6 9.40171
24 5N6C TLA 11.5385
25 2TPS TPS 19.8238
26 6D6L FY4 20.5882
Pocket No.: 4; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 72
This union binding pocket(no: 4) in the query (biounit: 4ygf.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1WUW TSU None
2 3E2M E2M 1.08108
3 3O03 GCO 1.7094
4 5DEY 59T 1.7094
5 1GYM MYG 2.13675
6 3ZGJ RMN 2.13675
7 3THR C2F 2.13675
8 3H7J PPY 2.46914
9 3AVR OGA 2.5641
10 3JU6 ANP 2.5641
11 1VRP ADP 2.99145
12 5VKI THR NGA GAL NAG 3.125
13 2CM4 RCL 3.33333
14 5HZX 2GE 3.40909
15 3WSG CIT 3.4188
16 5H5A 6OU 3.4188
17 5FQ0 FLC 3.50877
18 1NKI PPF 3.7037
19 2YNE YNE 3.84615
20 2YNE NHW 3.84615
21 4GN8 ASO 3.84615
22 3KV5 OGA 3.84615
23 2JIG PD2 4.01786
24 4OCT AKG 4.05405
25 4L4J NAG NAG BMA MAN NAG 4.0724
26 2QK4 ATP 4.2735
27 4QXB OGA 4.41176
28 2BOS GLA GAL GLC 4.41176
29 6F6D AKG 4.70085
30 5AVF TAU 4.70085
31 1J3R 6PG 4.73684
32 2GC0 PAN 4.78723
33 4N14 WR7 5.12821
34 5AB1 BCD TA5 HP6 MAN 5.12821
35 3PNA CMP 5.19481
36 2BS5 BGC GAL FUC 5.55556
37 2XN5 FUN 5.55556
38 1Y2F WAI 5.7554
39 6EOZ AKG 5.98291
40 3VMG 9CA 6.08696
41 6GR0 F8W 6.32184
42 3U6W KIV 6.41026
43 1Z2P ACP 6.41026
44 1Z2P I3S 6.41026
45 5C5T AKG 7.01754
46 2YKL NLD 7.07547
47 2QL9 CIT 7.2165
48 3PUR 2HG 7.69231
49 3AJH BL3 7.69231
50 1SIV PSI 8.08081
51 3WV6 GAL GLC 8.11966
52 1F1V DHY 8.11966
53 1KJ1 MAN 8.25688
54 1I82 BGC BGC 8.46561
55 2GJ5 VD3 8.64198
56 1SR9 KIV 8.97436
57 1KR3 113 9.05172
58 4M8X KGQ 9.09091
59 1HSL HIS 9.82906
60 4JX1 CAH 9.82906
61 4KU7 PCG 11.1111
62 5EPQ OLA 11.5854
63 2Z49 AMG 11.9658
64 5U98 1KX 12.8205
65 1QIN GIP 13.1148
66 4JH6 FCN 14.4928
67 2P3B 3TL 15.1515
68 5AIG VPR 16
69 5Z84 TGL 17.0213
70 5ZCO TGL 17.0213
71 2Z77 HE7 18.705
72 1UW1 ADP 18.75
Pocket No.: 5; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 19
This union binding pocket(no: 5) in the query (biounit: 4ygf.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4D52 GIV 1.7094
2 4D4U FUC NDG GAL FUC 1.7094
3 4DC2 ADE 1.7094
4 1ORR CDP 2.5641
5 2UVF AD0 2.5641
6 1QKQ MAN 2.8169
7 4CCK OGA 2.99145
8 4CCN OGA 2.99145
9 3WIR BGC 2.99145
10 6B9T 2HE 2.99145
11 4RL4 PPV 3.30189
12 6B9R 2HE 3.4188
13 1OJK GLC BGC 5.12821
14 1FDJ 2FP 5.55556
15 2Q09 DI6 7.69231
16 5FU3 BGC BGC BGC 8.49057
17 4Y8D 49J 10.2564
18 5WXU FLC 11.9658
19 4MZU TYD 12.8205
Pocket No.: 6; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 18
This union binding pocket(no: 6) in the query (biounit: 4ygf.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2OVW CBI 1.7094
2 1LH0 ORO 1.87793
3 3NW7 LGV 2.5641
4 1I7E IBS 2.99145
5 2V73 SIA 3.14136
6 6GKV F2W 3.84615
7 6FA4 D1W 4.04624
8 1O5Q PYR 4.2735
9 5HV0 AKG 5.99078
10 3K4Z CBI 6.22837
11 2GQR ADP 8.54701
12 4JX1 CAM 9.82906
13 1V08 NTZ 9.82906
14 1TT8 PHB 14.0244
15 1H4H XYP XYS XYP 16.7464
16 2DYS TGL 17.0213
17 2DYR TGL 17.0213
18 3T7V MD0 17.9487
Pocket No.: 7; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 4ygf.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1DCP HBI 4.80769
2 3FW4 CAQ 5.05618
Pocket No.: 8; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 19
This union binding pocket(no: 8) in the query (biounit: 4ygf.bio4) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZHL NAG GAL GAL NAG 2.02703
2 5Z74 SUC 2.5641
3 3Q60 ATP 2.5641
4 5LXB 7A9 2.5641
5 3RWP ABQ 2.99145
6 4KIB 56D 2.99145
7 4GC1 MAN MAN 3.4188
8 2IUW AKG 3.84615
9 3A16 PXO 3.84615
10 4UHL VFV 3.84615
11 5A61 3PO 4.2735
12 2BOS GLA GAL 4.41176
13 5EW9 5VC 5.12821
14 2FPU HSO 5.68182
15 5TPV TYD 5.88235
16 1M3U KPL 6.83761
17 1OI6 TMP 8.29268
18 1GUI BGC BGC BGC BGC BGC BGC 13.5484
19 4BA5 PXG 18.3761
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