Receptor
PDB id Resolution Class Description Source Keywords
3F7B 2.05 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF SOLUBLE DOMAIN OF CA4 IN COMPLEX WITH S MOLECULE. HOMO SAPIENS STRUCTURE-BASED DRUG DESIGN. SMALL MOLECULE COMPLEX. CO-CRYSCELL MEMBRANE DISEASE MUTATION GLYCOPROTEIN GPI-ANCHOR LIPOPROTEIN LYASE MEMBRANE METAL-BINDING RETINITIS PIGMSENSORY TRANSDUCTION VISION ZINC
Ref.: THIOETHER BENZENESULFONAMIDE INHIBITORS OF CARBONIC ANHYDRASES II AND IV: STRUCTURE-BASED DRUG DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION. BIOORG.MED.CHEM. V. 18 3307 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AG5 A:302;
B:303;
Valid;
Valid;
none;
none;
ic50 = 64 nM
413.513 C20 H19 N3 O3 S2 c1ccc...
ZN A:300;
B:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FW3 1.72 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF SOLUBLE DOMAIN OF CA4 IN COMPLEX WITH D HOMO SAPIENS STRUCTURE-BASED DRUG DESIGN. SMALL MOLECULE COMPLEX. CO-CRYSMEMBRANE DISEASE MUTATION GLYCOPROTEIN GPI-ANCHOR LIPOPLYASE MEMBRANE METAL-BINDING POLYMORPHISM RETINITIS PIGSENSORY TRANSDUCTION VISION ZINC
Ref.: THIOETHER BENZENESULFONAMIDE INHIBITORS OF CARBONIC ANHYDRASES II AND IV: STRUCTURE-BASED DRUG DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION. BIOORG.MED.CHEM. V. 18 3307 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3F7U ic50 = 246 nM AG4 C16 H19 N3 O4 S2 COCCCNC(=O....
2 3FW3 ic50 = 43 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
3 3F7B ic50 = 64 nM AG5 C20 H19 N3 O3 S2 c1ccc(cc1)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3F7U ic50 = 246 nM AG4 C16 H19 N3 O4 S2 COCCCNC(=O....
2 3FW3 ic50 = 43 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
3 3F7B ic50 = 64 nM AG5 C20 H19 N3 O3 S2 c1ccc(cc1)....
50% Homology Family (435)
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 3P5A Ki = 0.95 nM IT2 C5 H9 N O S2 C1COCCN1C(....
10 2AW1 Ki = 43 nM COX C16 H14 N2 O3 S Cc1c(c(no1....
11 4M2W - ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
12 5J8Z Ki = 5 nM FC4 C20 H16 Cl N5 O4 S2 C[C@H](C(=....
13 4QTL Kd = 120 nM WWO C15 H15 F3 N2 O5 S2 c1ccc(cc1)....
14 5BYI Ki = 30.7 nM 4WA C12 H12 N4 O2 S c1cc(ccc1N....
15 4PYX Kd = 910 nM V90 C16 H23 F3 N2 O3 S2 C1CCCC(CCC....
16 5FLT Kd = 1280 uM VJJ C13 H10 O3 c1ccc(cc1)....
17 4RIV - LSA C7 H5 N O3 S c1ccc2c(c1....
18 5EKM Kd = 0.48 uM TG5 C12 H19 N3 O3 S CCCCNCC(=O....
19 3MHC Ki = 11 nM ARZ C13 H18 N4 O3 S2 C1C2CC3CC1....
20 5L6K - QUK QVS 6H0 QUJ QVE n/a n/a
21 3M96 Kd = 0.06 uM E38 C15 H11 Br Cl N3 O3 S2 c1cc(c(cc1....
22 4ITP Ki = 54 nM 1GD C15 H16 N2 O3 S c1ccc(cc1)....
23 2GD8 ic50 = 379 nM PO1 C19 H28 N2 O7 S2 C[C@]12CC[....
24 5G03 - OE2 C11 H14 Br N3 O5 S c1cc(c(cc1....
25 4QSI Kd = 50 nM EWZ C16 H18 Cl N3 O4 S2 CC(C)(C)C1....
26 1BNV Kd = 1.7 nM AL7 C14 H17 N3 O5 S3 CN[C@@H]1C....
27 1I9Q Kd = 3.9 nM IOF C14 H11 F3 N2 O3 S c1cc(ccc1C....
28 2Q1Q Ki = 7 nM OSP C10 H14 N2 O4 S2 c1cc(ccc1N....
29 5LJT Ki = 1.2 nM A6N C15 H16 N4 O3 S c1ccc(cc1)....
30 1G0E - 4MZ C4 H6 N2 Cc1c[nH]cn....
31 4QIY Kd = 50 nM WWX C22 H21 F3 N2 O6 S2 c1ccc(cc1)....
32 2OSF ic50 ~ 148 uM TH0 C6 H6 O2 S c1cc(c(cc1....
33 5BRV Kd = 0.96 nM 9TH C28 H31 Cl Ir N3 O4 S2 C[C-]12C3(....
34 5U0E Kd = 7.7 uM 7R4 C10 H9 N O S2 c1ccc(cc1)....
35 4PYY Kd = 29 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
36 1G45 Kd = 2.3 nM FSB C14 H13 F N2 O3 S c1ccc(c(c1....
37 5FNK Kd = 1005 uM 5OO C9 H6 Cl2 O2 c1cc(c(cc1....
38 2NNO Kd = 0.4 uM M28 C9 H11 N O4 S c1cc(ccc1C....
39 4Q81 Ki = 950 uM 7MH C7 H9 N O S CC1=CC(=S)....
40 3CA2 - AMS C6 H7 Hg N2 O2 S c1cc(c(cc1....
41 4Q7P Ki = 48 uM 3MH C6 H7 N O S CC1=CC=CN(....
42 4YYT Kd = 428.6 nM S2O C8 H11 N O3 S c1cc(ccc1C....
43 5E2K Ki = 9.3 nM BX4 C12 H12 N2 O2 S c1cc(cc(c1....
44 3M2N - J74 C12 H12 Cl N5 O4 S c1cc(ccc1C....
45 3OYS Ki = 9 nM OYS C14 H14 N2 O3 S c1ccc(cc1)....
46 3RYZ Kd = 2.4 nM RYZ C11 H9 F7 N2 O3 S c1cc(ccc1C....
47 4M2V - BZ1 C12 H21 N3 O5 S3 CCN[C@H]1C....
48 3S8X Kd = 0.07 uM E59 C13 H13 N3 O4 S2 CC1=CC(=O)....
49 5U0G - 7QY C12 H13 N O4 S COc1ccc(c(....
50 3K7K Kd ~ 8.86 nM KCS C H2 S3 C(=S)(S)S
51 3T83 Ki = 105 nM MG5 C15 H25 N O11 S CCC(=O)O[C....
52 3BL1 Ki = 2520 nM BL1 C16 H16 Cl N3 O3 S C[C@H]1Cc2....
53 5EH7 Kd = 330 uM 5O5 C8 H6 Cl2 N4 O c1cc(c(cc1....
54 4RUY Ki = 12.8 nM 3W6 C9 H13 N O3 S CCCOc1ccc(....
55 3MHO Kd = 0.32 uM J43 C12 H11 Cl N4 O3 S2 CSc1nc(c(c....
56 4YX4 Kd = 1135.3 nM FB2 C6 H7 N O2 S c1ccc(cc1)....
57 4N16 ic50 = 0.22 mM CHD C24 H40 O5 C[C@H](CCC....
58 3K2F Ki = 63 nM NKX C14 H20 N4 O12 S3 CCN([C@H]1....
59 2WEO Kd = 118 nM FBW C6 H6 F N O2 S c1cc(cc(c1....
60 3PO6 - DT9 C12 H18 N2 O4 S C[C@H]1c2c....
61 3V7X Ki = 2.7 nM D7A C17 H20 N2 O5 S COc1ccc(cc....
62 3IBU Ki = 0.7 nM O48 C10 H23 N O3 S CCCCCCCCCC....
63 1BNT Kd = 0.16 nM AL2 C13 H14 N2 O6 S3 COc1ccc(cc....
64 4YXU Kd = 60.6 nM 4JE C9 H13 N O2 S CCCc1ccc(c....
65 4Q09 Kd = 6.7 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
66 5FLS Kd = 905 uM 6ZX C10 H9 Cl O2 C/C(=CC(=O....
67 3DCS Ki = 11.4 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
68 5TYA Kd = 32.9 uM 7QS C9 H7 N O2 S c1ccc(cc1)....
69 3RYV Kd = 86 nM RYV C9 H12 N2 O3 S CCNC(=O)c1....
70 2WEJ Kd = 839 nM FB2 C6 H7 N O2 S c1ccc(cc1)....
71 3MYQ Kd = 0.03 uM E27 C18 H13 Cl N4 O3 S2 c1ccc2c(c1....
72 4ZWZ - 510 C12 H22 N2 O12 S2 COC(=O)[C@....
73 4Q6D Kd = 0.0435 uM WW3 C12 H18 N4 O2 S c1cc(ccc1/....
74 3V5G Ki = 74 nM 0F3 C6 H9 N3 O4 S2 c1cc(ccc1N....
75 1EOU ic50 = 36 nM SMS C9 H15 N O10 S2 CC1(O[C@H]....
76 4RFC Ki = 5.7 nM 3O1 C15 H24 N2 O5 S CC(C)(C)OC....
77 5VGY Kd = 65.5 uM 9AA C12 H14 N2 O4 S COc1ccc(c(....
78 1BN4 Kd = 0.49 nM AL9 C12 H14 N2 O5 S3 COc1ccc(cc....
79 1G4O Kd = 5.6 nM BSB C14 H14 N2 O3 S c1ccc(cc1)....
80 5SZ3 Ki = 2.5 nM 72H C15 H12 N2 O2 S c1ccc2c(c1....
81 4RUZ - 3W8 C8 H11 N O3 S CCOc1ccc(c....
82 3KIG ic50 = 245 nM DA4 C8 H7 N O2 S C#Cc1cccc(....
83 5SZ5 - 72E C13 H13 N O2 S Cc1ccccc1c....
84 3EFI - TRP C11 H12 N2 O2 c1ccc2c(c1....
85 3N0N Ki = 50 nM P9B C13 H8 F5 N3 O3 S c1cc(ccc1N....
86 4Q06 Kd = 15 nM V90 C16 H23 F3 N2 O3 S2 C1CCCC(CCC....
87 2X7T Ki = 232 nM WZB C20 H30 N2 O6 S2 CCc1cc2c(c....
88 4Z1J Kd = 7.7 nM 4KC C16 H16 N2 O3 S c1ccc2c(c1....
89 5U0F Kd = 3.4 uM 7R1 C12 H13 N O3 S2 COc1ccc(c(....
90 3T5Z Ki = 8.96 uM B09 C7 H9 N O3 S CONS(=O)(=....
91 4FIK - TH0 C6 H6 O2 S c1cc(c(cc1....
92 4E3D Ki = 5 mM GTQ C7 H6 O4 c1cc(c(cc1....
93 1G46 Kd = 1.6 nM F2B C14 H12 F2 N2 O3 S c1cc(c(c(c....
94 5JEP - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
95 3IBL Ki = 14.6 nM O59 C8 H20 N2 O6 S2 C(CCCCOS(=....
96 5CLU Ki = 78 uM S8A C9 H7 N O5 S c1ccc2c(c1....
97 5FLR Kd = 1.35 uM XCZ C5 H7 N3 O2 S Cc1ccnc(n1....
98 5EKH Kd = 1.11 uM 5RD C11 H18 N2 O2 S CCCCNCc1cc....
99 5JG5 - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
100 1IF6 - FBU C6 H5 F2 N O2 S c1c(cc(cc1....
101 2O4Z Ki = 566 nM HSW H4 N2 O3 S NS(=O)(=O)....
102 3T84 Ki = 106 nM SG6 C8 H15 N O9 S CC(=O)O[C@....
103 4Q78 - 25X C3 H5 B10 N2 O2 S B1234B567B....
104 5EH8 Kd = 791 uM 5O6 C11 H12 O3 C/C(=CC(=O....
105 5JGT - EVI C3 H4 N2 O2 S2 c1csc(n1)S....
106 2WD2 - MS5 C18 H22 N2 O5 S COc1cccc(c....
107 1CRA - TRI C2 H3 N3 c1[nH]cnn1
108 4KNJ Kd = 11.1 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
109 1OKM - SAB C11 H17 N3 O3 S c1cc(ccc1C....
110 3RZ5 Kd = 13 nM RZ5 C12 H18 N2 O3 S CCCCCNC(=O....
111 4Q7S Ki = 38 uM 2YU C6 H7 N O S CC1=CC(=S)....
112 3N4B Ki = 96 nM WWZ C13 H12 F N3 O3 S c1cc(ccc1N....
113 3M1K Ki = 4.1 uM BEW C5 H6 N O S c1cc[n+](c....
114 1CIM Ki = 1.52 nM PTS C8 H12 N2 O4 S3 C[C@H]1C[C....
115 4MLT Ki = 1.4 mM TM4 C6 H6 O2 S CC1=C(C(=S....
116 3HKN Ki = 4.51 uM MFS C26 H37 N O19 S CC(=O)OC[C....
117 4RFD Ki = 8.9 nM 3O5 C10 H16 N2 O3 S c1cc(ccc1O....
118 2GEH Ki = 28 uM NHY C H4 N2 O2 C(=O)(N)NO
119 4ZX1 - 5L3 C13 H24 N2 O11 S2 CC(=O)O[C@....
120 4E49 Ki = 7.7 uM RCO C6 H6 O2 c1cc(cc(c1....
121 3M3X Kd = 0.15 uM JS7 C13 H15 N5 O5 S COc1c(c(nc....
122 3B4F Ki = 7.2 nM TUO C15 H14 N4 O3 S c1ccc(cc1)....
123 5SZ0 Ki = 0.8 nM 72D C12 H11 N O2 S c1ccc(cc1)....
124 4E3G Ki = 8 mM PHB C7 H6 O3 c1cc(ccc1C....
125 4M2U Ki = 9.1 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
126 4MDL Ki = 1.16 uM 25Y C3 H5 B10 N2 O2 S B1234B567B....
127 4R5B Ki = 185 nM 3J4 C10 H20 N2 O10 S2 C1CN(C[C@@....
128 4Q99 Ki = 52 uM HT4 C7 H8 O S Cc1ccc(c(c....
129 5N0E Ki = 3.6 nM 8F3 C22 H20 N2 O5 S c1ccc(cc1)....
130 4Z1E Ki = 5.7 nM DF5 C17 H15 N2 O4 S COc1ccc2c(....
131 1BNQ Kd = 0.32 nM AL4 C11 H19 N3 O5 S3 CCN[C@H]1C....
132 1XPZ Kd = 84 nM 4TZ C16 H14 N6 O3 S c1cc(ccc1C....
133 4Z1N Ki = 5.89 nM 4KD C18 H20 N2 O5 S COc1cc2c(c....
134 2NNV Kd = 0.03 uM M29 C11 H15 N O4 S CCOC(=O)CC....
135 4Q8X Ki = 270 uM 7FH C6 H4 F3 N O S C1=CC(=S)N....
136 4KV0 Ki = 12 nM MB7 C13 H14 N4 O5 S2 Cc1ccc(cc1....
137 1G1D Kd = 0.36 nM FSB C14 H13 F N2 O3 S c1ccc(c(c1....
138 4R5A Ki = 2 nM 3J4 C10 H20 N2 O10 S2 C1CN(C[C@@....
139 5SZ7 - 72H C15 H12 N2 O2 S c1ccc2c(c1....
140 4PZH Kd < 10 nM V13 C8 H7 F4 N O5 S2 C(CS(=O)(=....
141 4Q07 Kd < 5 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
142 3N3J Ki = 3.3 nM WWV C16 H19 N3 O3 S CC(C)c1ccc....
143 3CAJ Ki = 8 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
144 5DOH Kd = 32 nM 5DU C17 H17 F3 N2 O3 S2 c1ccc2c(c1....
145 5TI0 Ki = 61 uM 7CZ C7 H6 O S C1=CC=C(C(....
146 4RIU - 3QR C16 H18 N4 O9 S c1cc2c(cc1....
147 3NI5 Ki = 28 nM C1H C13 H15 N5 O9 S3 c1cc(cc(c1....
148 3SBH Kd = 0.033 uM E65 C14 H15 N3 O3 S2 Cc1cc(nc(n....
149 4QY3 Ki = 0.15 uM 3G1 C14 H12 O3 S c1ccc(cc1)....
150 3D9Z Ki = 2 nM D9Z C8 H6 Cl N3 O2 S2 c1ccc(c(c1....
151 4HEZ - 1MZ C4 H7 N2 Cn1cc[nH+]....
152 1G52 Kd = 0.29 nM F2B C14 H12 F2 N2 O3 S c1cc(c(c(c....
153 5TY8 Kd = 3.5 uM 7Q1 C9 H7 N O3 c1ccc(cc1)....
154 4Q87 Ki = 14 uM 4FH C6 H4 F3 N O S C1=CN(C(=S....
155 1I9O Kd = 3.8 nM IOC C14 H11 F3 N2 O3 S c1cc(ccc1C....
156 5FLQ Kd = 1080 uM IO2 C15 H14 O3 c1ccc(cc1)....
157 1YDD Kd = 86 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
158 2POV Ki = 75 nM I7B C6 H8 Cl N3 O4 S2 c1c(c(cc(c....
159 1G4J Kd = 2 nM FFB C14 H9 F5 N2 O3 S c1cc(ccc1C....
160 3D8W Ki = 7 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
161 5FNH - YIP C8 H6 Cl N4 O c1cc(cc(c1....
162 2WEH Kd = 1125 nM FB1 C6 H6 Cl N O2 S c1ccc(c(c1....
163 3M67 Kd = 0.18 uM E36 C17 H14 Cl N3 O5 S2 c1cc(c(cc1....
164 1I9M Kd = 3.3 nM INW C14 H12 F2 N2 O3 S c1cc(ccc1C....
165 5JE7 - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
166 2X7S Ki = 1660 nM WZC C19 H27 N O5 S C[C@]12CC[....
167 5BRU - 8TH C30 H35 Cl Ir N3 O4 S2 CCCC12C3([....
168 2FMG - PHE C9 H11 N O2 c1ccc(cc1)....
169 1TTM Kd ~ 45 nM 667 C14 H15 N O5 S c1cc2c(cc1....
170 3MHM Kd = 0.1 uM J75 C18 H18 N6 O4 S c1ccc(cc1)....
171 2POW Ki = 63 nM I7C C7 H8 F3 N3 O4 S2 c1c(c(cc(c....
172 5TXY Kd = 3.5 uM 7Q1 C9 H7 N O3 c1ccc(cc1)....
173 1AVN Kd = 0.125 mM HSM C5 H9 N3 c1c(nc[nH]....
174 5EHW Kd = 1005 uM 5OO C9 H6 Cl2 O2 c1cc(c(cc1....
175 1LUG - SUA C13 H14 N2 O3 S3 c1cc(ccc1N....
176 5LJQ Ki = 1 nM ANV C15 H16 N4 O3 S c1ccc(cc1)....
177 4E4A Ki = 9 mM JKE C7 H6 O2 S c1ccc(c(c1....
178 1ZE8 Ki = 21 nM PIU C16 H21 N2 O2 S Cc1cc([n+]....
179 1BNN Kd = 0.1 nM AL1 C13 H14 N2 O5 S3 COc1cccc(c....
180 4RUX Ki = 12 nM 3W3 C9 H11 N O3 S C=CCOc1ccc....
181 5BNL - 2HC C9 H8 O3 c1ccc(c(c1....
182 1XQ0 Kd = 454 nM 4TR C16 H13 Br N6 O3 S c1cc(ccc1C....
183 2Q1B Ki = 5950 nM LSA C7 H5 N O3 S c1ccc2c(c1....
184 4Q8Y Ki = 2300 uM HQT C9 H7 N O S c1ccc2c(c1....
185 5THN Ki = 96 uM 7CZ C7 H6 O S C1=CC=C(C(....
186 4YXO Kd = 125.4 nM 4JC C8 H11 N O2 S CCc1ccc(cc....
187 5DOG - 5DT C21 H19 F3 N2 O2 S2 c1ccc(cc1)....
188 3BET ic50 = 1.5 uM CTF C21 H28 N2 O4 S C[C@]12CC[....
189 4R59 Ki = 11 nM 3J3 C11 H22 N2 O10 S2 C1CN(CCC1O....
190 5DRS Kd = 1.1 nM 5EF C17 H17 F3 N2 O5 S2 c1ccc2c(c1....
191 5FDC Ki = 34.8 nM 5WN C9 H10 N2 O2 S2 c1ccc2c(c1....
192 1YDA Kd = 280 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
193 1CNX Kd = 43 nM EG2 C13 H21 N3 O5 S c1cc(ccc1C....
194 5LMD - RC4 C16 H18 B N2 O5 [B-]1(c2cc....
195 4BCW - TU0 C8 H7 Br O4 S c1cc(c(cc1....
196 5AML Ki = 0.7 nM 51J C11 H12 N2 O6 S2 CC#CCNS(=O....
197 4Q7V Ki = 260 uM 5MH C6 H7 N O S CC1=CN(C(=....
198 3RYX Kd = 7.3 nM RYX C10 H9 F5 N2 O3 S c1cc(ccc1C....
199 5EH5 Kd = 1.35 uM XCZ C5 H7 N3 O2 S Cc1ccnc(n1....
200 1IF9 - SBB C19 H21 N3 O3 S CC[C@H](CN....
201 5FNI Kd = 330 uM YIH C8 H5 Cl2 N4 O c1cc(c(cc1....
202 4RN4 Ki = 114 nM 3T7 C20 H24 N10 O7 S2 c1ccc(cc1)....
203 2H15 Ki = 2135 nM B19 C12 H22 N2 O7 S CC1(O[C@@H....
204 4Q8Z - 4HO C6 H7 N O2 CC1=CC(=O)....
205 3T82 Ki = 307 nM SG4 C10 H17 N O10 S CC(=O)O[C@....
206 1KWR ic50 = 0.25 uM SG2 C8 H8 N2 O3 S2 CN1c2ccc(c....
207 5THI Ki = 245 uM 0TR C7 H6 O2 C1=CC=C(C(....
208 1OQ5 ic50 = 21 nM CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
209 2HL4 Ki = 23 nM BO1 C12 H18 N2 O7 S c1cc(ccc1N....
210 2OSM ic50 = 1.05 uM HTS C6 H6 O S c1ccc(c(c1....
211 3P58 Ki = 25.4 nM P58 C9 H11 N S2 CN(Cc1cccc....
212 1G53 Kd = 0.91 nM F6B C14 H12 F2 N2 O3 S c1cc(c(c(c....
213 4MTY - SBW C14 H14 N2 O4 S c1cc(cc(c1....
214 3BL0 Ki = 121 nM BL0 C5 H10 N4 O2 S2 CN(C)c1nnc....
215 2QOA Ki = 52 nM MAJ C9 H11 N O2 S c1cc2c(cc1....
216 3SAX Kd = 0.14 uM E50 C14 H14 Cl N3 O3 S2 CCc1cnc(nc....
217 4HEY - 4MZ C4 H6 N2 Cc1c[nH]cn....
218 1BCD Kd = 2 nM FMS C H2 F3 N O2 S C(F)(F)(F)....
219 5E2R Ki = 86.2 nM 520 C19 H16 N2 O3 S c1cc(ccc1c....
220 3RZ7 Kd = 1.1 nM RZ7 C13 H9 F11 N2 O3 S c1cc(ccc1C....
221 3MHL Kd = 0.056 uM J71 C12 H13 N5 O5 S COc1c(c(nc....
222 2FNN Ki = 200 mM 4MZ C4 H6 N2 Cc1c[nH]cn....
223 3P5L Ki = 40.8 nM IT5 C13 H14 N2 S2 c1ccc(cc1)....
224 5E2S Ki = 0.98 nM 5CX C15 H17 N O2 S CC(C)c1ccc....
225 4Q08 Kd = 500 nM V90 C16 H23 F3 N2 O3 S2 C1CCCC(CCC....
226 2WD3 ic50 = 86 nM MS4 C16 H12 Cl N5 O3 S c1cc(c(cc1....
227 2POU Ki = 38 nM I7A C6 H6 Cl2 N2 O4 S2 c1c(cc(c(c....
228 4E3F Ki = 3 mM GRE C7 H6 O4 c1cc(c(c(c....
229 3NB5 Ki = 18 nM R21 C16 H17 Cl N2 O4 S c1cc(ccc1C....
230 5AMG Ki = 6 nM IW7 C12 H18 N2 O6 S2 CCCCCNS(=O....
231 2HOC Ki = 0.3 nM 1CN C8 H7 Cl F N5 O4 S3 c1c(cc(c(c....
232 1I9N Kd = 2.2 nM IOA C14 H12 F2 N2 O3 S c1cc(ccc1C....
233 3DD8 Ki = 14 nM 2C7 C16 H21 N O5 S2 c1cc2c(cc1....
234 4Q9Y Ki = 2.1 uM M3T C7 H8 S Cc1cccc(c1....
235 5FLP Kd = 631 uM 6J5 C8 H7 Cl N4 O c1ccc(c(c1....
236 2WEG Kd = 314 nM FBV C6 H6 F N O2 S c1ccc(c(c1....
237 3RZ0 Kd = 28 nM RZ0 C11 H16 N2 O3 S CCCCNC(=O)....
238 4ZWY Ki = 10 nM 4SN C19 H32 N2 O14 S2 CC(=O)OC[C....
239 1CNY Kd = 14 nM EG3 C22 H30 N4 O6 S c1ccc(cc1)....
240 3MMF Ki = 37 nM D9H C11 H13 Cl N6 O3 S c1cc(ccc1N....
241 5TFX Ki = 60.9 nM 7B1 C14 H11 N3 O4 S c1ccc(cc1)....
242 4WW6 Kd = 0.062 nM 3TV C9 H9 F4 N O2 S2 CCCSc1c(c(....
243 3SAP Kd = 0.014 uM E2I C16 H19 N3 O3 S2 CCCCc1cnc(....
244 2FOV Kd = 28 nM B30 C13 H15 Cu N3 O7 S c1cc(ccc1C....
245 2X7U Ki = 5340 nM WZA C19 H27 N O5 S C[C@]12CC[....
246 5JEG - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
247 2NNS Kd = 0.9 uM M25 C10 H14 N2 O3 S CC(=O)NCCc....
248 4Q6E Kd = 0.667 uM KR5 C14 H18 N4 O3 S Cc1cc(n(n1....
249 4JSZ Ki = 5000 uM FB2 C6 H7 N O2 S c1ccc(cc1)....
250 5FDI Ki = 18.5 nM 5WM C9 H10 N2 O4 S2 c1ccc2c(c1....
251 5GMN Kd = 18.8 uM 949 C18 H16 F N O4 S CC1(C(=O)C....
252 3FFP Ki = 72.5 nM LC1 C10 H8 N4 O2 S2 c1cc2c(cc1....
253 3R17 Ki = 390 nM 5UM C12 H11 F N2 O3 S2 c1cc(sc1)C....
254 5SZ2 Ki = 2 nM 72G C13 H11 N O3 S c1cc(cc(c1....
255 2HD6 Ki = 16 nM BOS C13 H12 N2 O3 S2 c1ccc(c(c1....
256 2QO8 Ki = 3.4 nM 3CC C17 H26 N2 O3 S CCCC(CCC)C....
257 5FNJ Kd = 5150 uM YI6 C10 H12 O3 CCOc1ccc(c....
258 1I91 ic50 = 1.15 nM INQ C17 H19 N3 O6 S3 c1cc(cc(c1....
259 4YXI Kd = 331.7 nM 4J8 C7 H9 N O2 S Cc1ccc(cc1....
260 1BN1 Kd = 0.46 nM AL5 C12 H14 N2 O4 S3 Cc1ccc(cc1....
261 5JQT Ki = 8180 nM 6M9 C7 H7 B O2 B1(c2ccccc....
262 1G48 Kd = 3.9 nM F6B C14 H12 F2 N2 O3 S c1cc(c(c(c....
263 5SZ4 - 72D C12 H11 N O2 S c1ccc(cc1)....
264 1AM6 ic50 = 47 uM HAE C2 H5 N O2 CC(=O)NO
265 1OKL Kd = 0.93 uM MNS C12 H14 N2 O2 S CN(C)c1ccc....
266 3OY0 Ki = 10.1 nM OY0 C15 H24 N2 O3 S CCC[C@H](C....
267 2FOS Kd = 27 nM B17 C17 H23 Cu N3 O9 S c1cc(ccc1C....
268 2EZ7 Kd = 43.5 uM DHI C6 H10 N3 O2 c1c([nH+]c....
269 3MZC Ki = 226 nM S6I C12 H17 N3 O3 S c1cc(ccc1N....
270 5A6H Ki = 88 nM OE2 C11 H14 Br N3 O5 S c1cc(c(cc1....
271 1IF7 Kd = 30 pM SBR C19 H21 N3 O3 S C[C@H](CNC....
272 3DCW Ki < 1 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
273 5JGS - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
274 3C7P ic50 = 0.1 nM POF C24 H27 N3 O5 S C[C@]12CC[....
275 5O07 Ki = 33.8 nM 1VQ C6 H10 N4 O5 S Cc1ncc(n1C....
276 5TH4 - BEW C5 H6 N O S c1cc[n+](c....
277 3DAZ Ki = 11.8 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
278 4PQ7 Ki = 9.5 nM IL3 C11 H14 N2 O3 S CC#CCOc1cc....
279 5L3O - QUJ QUK 6H0 QVS QVE n/a n/a
280 1G54 Kd = 1.5 nM FFB C14 H9 F5 N2 O3 S c1cc(ccc1C....
281 4Z1K Ki = 4.7 nM 4KB C16 H16 N2 O5 S c1cc(ccc1C....
282 4JSS Ki = 500 uM BEW C5 H6 N O S c1cc[n+](c....
283 2Q38 Ki = 5950 nM LSA C7 H5 N O3 S c1ccc2c(c1....
284 3HS4 Ki = 10 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
285 4BF6 Ki = 4.5 nM X0Q C13 H9 N5 O2 S2 c1cc(cc(c1....
286 2HKK Ka = 96 M^-1 ALE C9 H13 N O3 CNC[C@@H](....
287 2NNG Kd = 4.4 uM ZYX C8 H12 N2 O2 S c1cc(ccc1C....
288 3F8E Ki = 59 nM TE1 C15 H20 O5 CC(C)C[C@@....
289 5FLO Kd = 709 uM J4K C8 H7 Cl N4 O c1cc(ccc1O....
290 3DD0 Ki < 1 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
291 3ML2 Ki = 9.1 nM SU0 C18 H16 N2 O6 S COc1ccc2c(....
292 4M2R Ki = 3.2 nM BZ1 C12 H21 N3 O5 S3 CCN[C@H]1C....
293 4JSA Ki = 11 uM FB2 C6 H7 N O2 S c1ccc(cc1)....
294 3CYU Kd = 60 nM 0CR C74 H74 N10 O18 S COc1cc2c3c....
295 1IF4 - FBS C6 H6 F N O2 S c1cc(ccc1F....
296 1BNW Kd = 0.83 nM TPD C9 H10 N2 O4 S4 c1cc(sc1)C....
297 2EU3 - FF3 C3 H4 F2 N4 O2 S2 c1(nnc(s1)....
298 2QP6 Ki = 58.9 nM MB1 C6 H5 Cl N2 O4 S c1cc(c(cc1....
299 5JES - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
300 5JDV - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
301 4MDM Ki = 6.79 uM 26E C3 H5 B9 N2 O2 S B123B45B16....
302 3RZ8 Kd = 6.7 nM RZ8 C13 H20 N2 O3 S CCCCCCNC(=....
303 3EFT Ki = 12 nM 3BS C16 H25 Cl N4 O3 S2 CC1(CC(CC(....
304 5U0D Kd = 28.6 uM 7R7 C11 H11 N O4 S COc1ccc(c(....
305 1CIN Ki = 1.88 nM MTS C9 H14 N2 O4 S3 C[C@H]1C[C....
306 4MLX Kd = 0.65 mM TM7 C6 H6 O2 S CC1=CC(=S)....
307 2FMZ Ki = 35 nM DPN C9 H11 N O2 c1ccc(cc1)....
308 5SZ6 - 72G C13 H11 N O3 S c1cc(cc(c1....
309 3IEO Ki = 331 nM AMJ C13 H18 N2 O3 CC(=O)N[C@....
310 3F4X Ki = 138 nM KLT C14 H11 Cl N2 O4 S c1ccc2c(c1....
311 3T5U Ki = 5.47 uM A09 C6 H7 N O3 S c1ccc(cc1)....
312 1BNU Kd = 0.2 nM AL3 C11 H12 N2 O5 S4 c1cc(sc1)C....
313 1OKN Kd = 2.3 nM STB C12 H19 N3 O3 S2 c1cc(ccc1C....
314 3DBU Ki = 8.8 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
315 4MO8 Ki = 10.1 nM 2VQ C6 H11 N5 O4 S Cc1ncc(n1C....
316 1I9P Kd = 3.9 nM IOE C14 H11 F3 N2 O3 S c1cc(ccc1C....
317 3N2P Ki = 15 nM AYX C13 H12 N4 O5 S c1cc(cc(c1....
318 4QJM Kd = 6.7 nM V1F C21 H19 F3 N2 O4 S2 c1ccc(cc1)....
319 3M40 Kd = 0.17 uM J45 C10 H8 Cl N5 O4 S c1cc(ccc1N....
320 5TY9 Kd = 6.1 uM 7QV C11 H11 N O5 COc1ccc(c(....
321 2FOU Kd = 80 nM B22 C21 H22 Cu N4 O8 S c1cc(cc(c1....
322 4QSA Kd = 40 nM EWW C13 H12 Cl N3 O4 S2 CC1=CC(=O)....
323 5FNG Kd = 1105 uM YIE C8 H6 Cl N4 c1cc(ccc1C....
324 4BF1 Ki = 2.4 nM 9FK C16 H12 N4 O2 S2 c1ccc2c(c1....
325 4ZWI - 62I C13 H24 N2 O11 S2 CC(=O)OC[C....
326 1BN3 Kd = 0.13 nM AL6 C13 H12 N2 O5 S3 COc1cccc(c....
327 4Q90 Ki = 7 mM 4H2 C6 H7 N S CC1=CC(=S)....
328 5EHV Kd = 826 uM 5ON C18 H16 O5 c1cc(cc(c1....
329 4MDG Ki = 0.7 uM 25X C3 H5 B10 N2 O2 S B1234B567B....
330 5JQ0 - 6M4 C7 H8 B O3 [B+]1(c2cc....
331 3MNU Ki = 48 nM BON C12 H19 B N2 O4 S B1(OC(C(O1....
332 2ABE Ki = 113 uM HIS C6 H10 N3 O2 c1c([nH+]c....
333 4HEW - 2MZ C4 H6 N2 Cc1[nH]ccn....
334 5G01 - OE2 C11 H14 Br N3 O5 S c1cc(c(cc1....
335 3RYY Kd = 38 nM RYY C10 H14 N2 O3 S CCCNC(=O)c....
336 3SBI Kd = 0.017 uM E90 C12 H11 N3 O3 S2 c1cnc(nc1)....
337 5FNL Kd = 826 uM 5ON C18 H16 O5 c1cc(cc(c1....
338 3RZ1 Kd = 1.8 nM RZ1 C12 H9 F9 N2 O3 S c1cc(ccc1C....
339 4QSB Kd = 1300 nM EWY C13 H13 N3 O4 S2 CC1=CC(=O)....
340 1YDB Kd = 5.8 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
341 5EKJ Kd = 1 uM TG4 C14 H23 N3 O3 S CCCCNCC(=O....
342 4Q7W Ki = 2300 uM 6MH C6 H7 N O S CC1=CC=CC(....
343 2EU2 - 5DS C5 H11 N5 O2 S2 CN(C)c1nnc....
344 4CQ0 - SXS C7 H6 N2 O3 S c1cc2c(cc1....
345 1MOO - 4MZ C4 H6 N2 Cc1c[nH]cn....
346 3DC3 Ki = 4.9 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
347 3MNA Ki = 41 nM DWH C12 H13 Cl N6 O4 S COC(=O)CNc....
348 1CNW Kd = 19 nM EG1 C15 H24 N4 O6 S c1cc(ccc1C....
349 4Z0Q Ki = 6.8 nM 4K9 C16 H16 N2 O3 S c1ccc2c(c1....
350 4LP6 - Q4I C68 H64 N12 O16 S CC(C)COc1c....
351 5THJ Ki = 1350 uM 0TR C7 H6 O2 C1=CC=C(C(....
352 2HNC Ki = 60 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
353 3S9T Kd = 0.22 uM E49 C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
354 4ILX Ki = 233 nM 1EZ C18 H24 N2 O3 S c1cc(ccc1N....
355 5AMD Ki = 2.8 nM 45I C15 H16 N2 O6 S2 c1ccc(cc1)....
356 3P4V Ki = 8 uM PMX C14 H14 Cl N O6 COC(=O)/C=....
357 3IBI Ki = 2.6 nM BOW C8 H19 N O3 S CCCCCCCCOS....
358 5JEH - EVF C7 H6 N2 O2 S2 c1ccc2c(c1....
359 2H4N Ki = 2 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
360 5FNM Kd = 791 uM 5O6 C11 H12 O3 C/C(=CC(=O....
361 1ZSB Kd = 250 mM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
362 3OYQ Ki = 10.3 nM OYQ C13 H20 N2 O3 S CC[C@H](C)....
363 3T85 Ki = 11.3 nM SG7 C10 H17 N O10 S CC(=O)O[C@....
364 1IF5 - FBT C6 H5 F2 N O2 S c1cc(c(c(c....
365 3IBN Ki = 24.5 nM O60 C10 H24 N2 O6 S2 C(CCCCCOS(....
366 4KAP - 1QV C7 H2 F4 N2 O2 S2 c12c(c(c(c....
367 5E28 Ki = 12.3 nM BC5 C12 H12 N2 O2 S c1cc(ccc1c....
368 5LVS - QUJ QUK 6H0 QVS QVE n/a n/a
369 5SZ1 Ki = 1.2 nM 72E C13 H13 N O2 S Cc1ccccc1c....
370 1I90 ic50 = 1.28 nM INM C10 H15 N3 O5 S3 COCCC[N@]1....
371 4IWZ Ki = 51 nM 1GO C8 H8 N4 O3 S3 c1cc(sc1)C....
372 4E3H Ki = 90 nM HQE C6 H6 O2 c1cc(ccc1O....
373 1I8Z ic50 = 1.27 nM INL C18 H21 N3 O6 S3 COc1cccc(c....
374 2F14 Ki = 45 nM FL1 C29 H23 N3 O7 S2 c1cc(ccc1C....
375 3R16 Ki = 50 nM 5UN C12 H12 N2 O3 S2 c1cc(sc1)C....
376 1CIL Ki = 0.372 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
377 4ZX0 - 5L2 C14 H24 N2 O13 S2 CC(=O)OC[C....
378 3MHI Kd = 0.2 uM J90 C11 H11 N5 O5 S c1cc(ccc1C....
379 3DCC Ki = 1.1 nM D9Z C8 H6 Cl N3 O2 S2 c1ccc(c(c1....
380 4KNI Kd = 16.7 nM E1E C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
381 3IGP ic50 = 94.5 nM DT7 C11 H16 N2 O4 S COc1cc2c(c....
382 3RYJ Kd = 16 nM RYJ C9 H9 F3 N2 O3 S c1cc(ccc1C....
383 2FOQ Kd = 235 nM B15 C20 H21 Cu N3 O7 S c1cc(ccc1C....
384 4ZWX Ki = 2 nM 5KZ C19 H32 N2 O14 S2 CC(=O)OC[C....
385 5N0D Ki = 3.3 nM 8F2 C22 H20 N2 O5 S c1ccc(cc1)....
386 4Q83 Ki = 64 uM 3FH C6 H4 F3 N O S C1=CN(C(=S....
387 4QJX Kd = 52 nM WWO C15 H15 F3 N2 O5 S2 c1ccc(cc1)....
388 4HU1 Kd = 29 nM V13 C8 H7 F4 N O5 S2 C(CS(=O)(=....
389 4KNN Kd = 16.7 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
390 4KNM Kd = 10 nM E1E C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
391 4QIZ Kd = 7.1 nM WWX C22 H21 F3 N2 O6 S2 c1ccc(cc1)....
392 5E2N Kd = 0.29 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
393 3CZV Ki = 16 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
394 4QJP Kd = 2.5 nM V1F C21 H19 F3 N2 O4 S2 c1ccc(cc1)....
395 4QSJ Kd = 5 nM EWW C13 H12 Cl N3 O4 S2 CC1=CC(=O)....
396 4COQ - SAN C6 H8 N2 O2 S c1cc(ccc1N....
397 4UOV - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
398 5TT3 Ki = 193 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
399 5TUO Ki = 323 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
400 4X5S - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
401 4QJ0 Kd = 48 nM WWX C22 H21 F3 N2 O6 S2 c1ccc(cc1)....
402 4QJO Kd = 40 nM V1F C21 H19 F3 N2 O4 S2 c1ccc(cc1)....
403 4KP8 Kd = 3330 nM E1G C12 H11 N3 O3 S2 c1cc(cc(c1....
404 4KP5 Kd = 833 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
405 1JD0 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
406 4QJW Kd = 16 nM WWO C15 H15 F3 N2 O5 S2 c1ccc(cc1)....
407 4HT2 Kd = 290 nM V50 C12 H9 F4 N3 O2 S2 Cc1cc(nc(n....
408 4WW8 Kd = 0.067 nM VD9 C9 H13 N O2 S2 CCCSc1ccc(....
409 4Q0L Kd < 10 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
410 1FLJ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
411 5FL6 Ki = 43.6 nM Y0R C13 H12 N4 O2 S2 Cc1ccc(cc1....
412 5FL4 Ki = 101 nM 9FK C16 H12 N4 O2 S2 c1ccc2c(c1....
413 3IAI - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
414 5FL5 Ki = 6.4 nM 82E C13 H12 N4 O3 S2 COc1ccc(cc....
415 1DMY - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
416 3ML5 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
417 2NMX Kd = 2.7 uM M25 C10 H14 N2 O3 S CC(=O)NCCc....
418 1BZM - MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
419 2FW4 Kd = 30 nM HIS C6 H10 N3 O2 c1c([nH+]c....
420 3LXE Ki = 250 nM TOR C12 H21 N O8 S CC1(O[C@@H....
421 2IT4 Ki = 24.1 mM PPF C H3 O5 P C(=O)(O)P(....
422 2NN7 Kd = 0.3 uM M29 C11 H15 N O4 S CCOC(=O)CC....
423 5E2M Kd = 59 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
424 4WR7 Kd = 0.002 uM 3TV C9 H9 F4 N O2 S2 CCCSc1c(c(....
425 4WUQ - 3UG C11 H12 F4 N2 O2 S C1CCN(CC1)....
426 1CZM - AAS C8 H10 Hg N2 O4 S CC(=O)O[Hg....
427 2NN1 Kd = 1.5 uM M28 C9 H11 N O4 S c1cc(ccc1C....
428 4WUP Kd = 0.15 nM 3UF C8 H11 N O3 S2 c1cc(ccc1S....
429 2FOY Kd = 120 nM B30 C13 H15 Cu N3 O7 S c1cc(ccc1C....
430 5GMM Kd = 29.1 uM 949 C18 H16 F N O4 S CC1(C(=O)C....
431 1AZM - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
432 3F7B ic50 = 64 nM AG5 C20 H19 N3 O3 S2 c1ccc(cc1)....
433 4LU3 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
434 5CJF Ki = 0.26 nM 520 C19 H16 N2 O3 S c1cc(ccc1c....
435 4G7A - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AG5; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AG5 1 1
2 AG4 0.666667 0.821918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FW3; Ligand: GLC; Similar sites found: 137
This union binding pocket(no: 1) in the query (biounit: 3fw3.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ALG DAO 0.04099 0.41385 None
2 2ALG HP6 0.04099 0.41385 None
3 1XX6 ADP 0.03934 0.42445 1.04712
4 5COU ATP 0.02061 0.42064 1.12782
5 2IMF GSH 0.01092 0.47415 1.47783
6 2IMF TOM 0.01092 0.47415 1.47783
7 2B9H ADP 0.01465 0.41245 1.50376
8 4CS4 AXZ 0.005597 0.525 1.8797
9 5TT5 NAD 0.007894 0.47007 1.8797
10 5E72 SAM 0.005658 0.44769 1.8797
11 4M0R 644 0.04847 0.42163 1.8797
12 3PE2 E1B 0.04029 0.4195 1.8797
13 4C0X AQN 0.0299 0.42602 1.97044
14 4C0X FMN 0.02552 0.42602 1.97044
15 1IM8 SAI 0.00973 0.45174 2.04918
16 1PR9 NAP 0.04086 0.42469 2.04918
17 3D3W NAP 0.038 0.42256 2.04918
18 3QP4 HL0 0.02842 0.40084 2.1978
19 1U7Z PMT 0.03767 0.41126 2.21239
20 1FS5 16G 0.005535 0.50646 2.25564
21 2PTZ PAH 0.003243 0.48776 2.25564
22 1XMV ADP 0.04462 0.45429 2.25564
23 1ZGA HMK 0.009246 0.44837 2.25564
24 4CTA ATP 0.01384 0.43081 2.25564
25 2OWZ F6P 0.032 0.42458 2.25564
26 2Q8M AMP 0.04862 0.41872 2.25564
27 3DER ALA LYS 0.04393 0.40765 2.25564
28 4HVA 4HV 0.02356 0.41541 2.26415
29 2FPU HSO 0.01333 0.40699 2.27273
30 2P8O BVA 0.02384 0.4379 2.29008
31 1O0D 163 0.01448 0.46721 2.3166
32 1C4U IH1 0.03567 0.44265 2.3166
33 1KHT AMP 0.02304 0.40775 2.60417
34 4CC6 L5Y 0.007421 0.43097 2.63158
35 3DDN HPV 0.04433 0.41642 2.63158
36 1B8U NAD 0.03994 0.40493 2.63158
37 3P9C SAH 0.03012 0.47134 3.00752
38 1ITZ TPP 0.002058 0.45594 3.00752
39 2W62 BGC BGC BGC BGC BGC 0.02411 0.43002 3.00752
40 1KYZ SAH 0.04071 0.42659 3.00752
41 1I2B USQ 0.03301 0.414 3.00752
42 1I2B UPG 0.03301 0.414 3.00752
43 1I2B NAD 0.03301 0.414 3.00752
44 4I54 1C1 0.03265 0.41089 3.00752
45 3MD0 GDP 0.03877 0.40862 3.00752
46 3QP6 HL6 0.03105 0.42604 3.01887
47 1DAK DPU 0.02273 0.44735 3.125
48 1DAK ADP 0.02273 0.44735 3.125
49 1RYA GDP 0.01165 0.42853 3.125
50 1E4X VAL VAL SER HIS PHE ASN ASP 0.01017 0.4551 3.22581
51 5F1H 5U6 0.006479 0.40704 3.25203
52 1PIP SIN GLN VAL VAL ALA ALA NIT 0.01524 0.40081 3.30189
53 1DY4 SNP 0.00214 0.48313 3.38346
54 5XHA FRU FRU 0.008062 0.45993 3.38346
55 3B1F NAD 0.03797 0.44725 3.38346
56 1P72 ADP 0.04897 0.43684 3.38346
57 1P72 THM 0.03745 0.41779 3.38346
58 3CXO 1N5 0.04703 0.41308 3.38346
59 4WBD CIT 0.02003 0.40585 3.38346
60 3C88 ARG ARG GLY CYS NH2 0.00993 0.40449 3.38346
61 1I7L ATP 0.0431 0.40277 3.38346
62 2Z9C FMN 0.02945 0.41224 3.5
63 2Z9C DTC 0.03755 0.41224 3.5
64 1S68 AMP 0.03198 0.407 3.61446
65 1WKL ADP 0.03148 0.40321 3.64964
66 3D91 REM 0.02396 0.47435 3.7594
67 4EPM AMP 0.02726 0.45269 3.7594
68 4QCK ASD 0.02282 0.44899 3.7594
69 1RYI FAD 0.01172 0.44084 3.7594
70 5MDH NAD 0.0204 0.42906 3.7594
71 4C25 13P 0.03591 0.43795 3.77358
72 5AFN OJD 0.03865 0.41368 3.86473
73 3CBG SAH 0.01134 0.42709 3.87931
74 5W2I I3P 0.03408 0.42104 3.89105
75 5W2I ADP 0.03408 0.42104 3.89105
76 5DTF 5CT 0.003006 0.4191 3.91304
77 3B20 NAD 0.02173 0.44683 4.13534
78 2D2I NAP 0.01763 0.44164 4.13534
79 3DAG FEG 0.03984 0.4348 4.13534
80 4E93 GUI 0.01664 0.41745 4.13534
81 4HPP GLU 0.04972 0.4131 4.13534
82 1TZD ADP 0.01849 0.40499 4.13534
83 4DX5 MIY 0.0413 0.40534 4.14201
84 2AE2 NAP 0.03803 0.4439 4.23077
85 2AE2 PTO 0.03803 0.4439 4.23077
86 1ZJ6 G3D 0.00723 0.43108 4.27807
87 1B74 DGN 0.004562 0.41639 4.33071
88 4U9W COA 0.02987 0.42965 4.34783
89 1HV9 UD1 0.02794 0.46004 4.51128
90 4TTS 6DD 0.0121 0.45144 4.51128
91 1UDB NAD 0.034 0.45046 4.51128
92 1UDB UFG 0.034 0.45046 4.51128
93 3H22 B53 0.0297 0.43845 4.51128
94 3LST SAH 0.03893 0.43841 4.51128
95 1CSI OAA 0.01236 0.41454 4.51128
96 1CSI CMX 0.01236 0.41454 4.51128
97 5LJ0 6XX 0.02894 0.41185 4.61538
98 4M7F BM3 0.006332 0.48547 4.86726
99 2WK1 SAH 0.006567 0.45501 4.88722
100 1WUR 8DG 0.04512 0.40738 5
101 2HNK SAH 0.00816 0.46186 5.02092
102 5G4R LF1 0.009233 0.40429 5.08475
103 3EQO LGC 0.007478 0.42512 5.26316
104 3PN1 IVH 0.01514 0.41323 5.26316
105 1X92 M7P 0.02665 0.40947 5.52764
106 2R7K AMZ 0.04057 0.42302 5.6391
107 5FI4 5XV 0.02436 0.41112 5.6391
108 1B8O IMH 0.02335 0.40412 5.6391
109 2BVE PH5 0.007723 0.40839 5.88235
110 4YNU FAD 0.02397 0.43218 6.01504
111 4YNU LGC 0.02659 0.43218 6.01504
112 1FP1 SAH 0.001639 0.44953 6.76692
113 3KLL MAL 0.01912 0.41632 6.76692
114 2DWU DGL 0.01955 0.40682 6.76692
115 1XP8 AGS 0.01341 0.47337 7.14286
116 3VPD ANP 0.02693 0.45731 7.14286
117 4AGQ P96 0.03001 0.40353 7.30594
118 1KDK DHT 0.01402 0.4786 7.34463
119 2CWH NDP 0.01096 0.44515 7.89474
120 2CWH PYC 0.01294 0.44515 7.89474
121 1TU3 GNP 0.03798 0.4292 8.18713
122 3ZLB ANP 0.00648 0.43454 8.27068
123 2AQJ FAD 0.02713 0.46238 9.02256
124 2AQJ TRP 0.0266 0.46238 9.02256
125 5UOX 8GY 0.03653 0.41435 9.02256
126 4CKL SM8 0.01558 0.45571 9.3985
127 2WIC GNP 0.04655 0.40319 9.73783
128 5EY0 GTP 0.01795 0.40179 11.3139
129 3EW2 BTN 0.01831 0.43917 11.8519
130 1JNR FAD 0.02939 0.4512 12
131 3I28 34N 0.01419 0.44798 12.0301
132 4X9M FAD 0.0215 0.40287 12.406
133 1NU4 MLA 0.006112 0.45693 14.433
134 1DKU ABM 0.01355 0.46395 15.0376
135 1NVV GNP 0.04613 0.44449 15.4135
136 1VE3 SAM 0.01186 0.41671 17.1806
137 2DTJ THR 0.01359 0.41368 17.4157
Pocket No.: 2; Query (leader) PDB : 3FW3; Ligand: ETS; Similar sites found: 60
This union binding pocket(no: 2) in the query (biounit: 3fw3.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1W6P NDG GAL 0.007869 0.41707 None
2 3OYW TDG 0.003585 0.41177 None
3 3SAO NKN 0.007543 0.41164 None
4 4IAW LIZ 0.00994 0.4057 1.06383
5 4EIP K2C 0.01769 0.43028 1.8797
6 4EIP FAD 0.01769 0.43028 1.8797
7 3AVR OGA 0.01665 0.40091 1.8797
8 4P7X YCP 0.01432 0.40244 2.25564
9 4P7X AKG 0.01432 0.40244 2.25564
10 2GJ5 VD3 0.01942 0.41915 2.46914
11 5IXH OTP 0.0466 0.40375 2.48447
12 2WPF WPF 0.04411 0.43084 2.63158
13 4AZT LY2 0.009295 0.4027 2.63158
14 4ZOM 4Q3 0.03056 0.40002 2.66667
15 2GQR ADP 0.003669 0.42874 2.95359
16 2GQS ADP 0.004838 0.42301 2.95359
17 3W8X FTK 0.00495 0.41798 3.00752
18 4JNA FAD 0.02725 0.41699 3.00752
19 1OLM VTQ 0.01947 0.40863 3.00752
20 2AGC DAO 0.0002629 0.4813 3.08642
21 2A1L PCW 0.03497 0.41124 3.38346
22 1AUA BOG 0.01447 0.4023 3.38346
23 5EPQ OLA 0.008727 0.41078 3.65854
24 5DRB 5FJ 0.01744 0.42811 3.7594
25 4I9B 1KA 0.003858 0.40689 3.7594
26 1YKD CMP 0.01168 0.40671 3.7594
27 4ZU4 4TG 0.01195 0.40424 4.05405
28 4USF 6UI 0.01303 0.41302 4.13534
29 5J75 6GQ 0.004318 0.42536 4.16667
30 4WN5 MVC 0.00589 0.4284 4.34783
31 4MLO PAM 0.009175 0.4076 4.51128
32 5T7I LAT NAG GAL 0.003536 0.40239 4.51613
33 4Y24 TD2 0.0091 0.40313 4.54545
34 3S7O LBV 0.01702 0.41662 4.88722
35 2CDO GAL AAL GAL AAL GAL AAL 0.02368 0.4001 5
36 5IQT AKG 0.02305 0.40218 5.26316
37 3G6K POP 0.03499 0.40058 5.6391
38 3G6K FAD 0.03499 0.40058 5.6391
39 3PFG TLO 0.01285 0.4324 6.01504
40 4MNS 2AX 0.02134 0.42593 6.91824
41 3VQ2 LP4 LP5 MYR DAO 0.007092 0.44686 6.94444
42 2E56 MYR 0.01556 0.41739 6.94444
43 4OPC FDA 0.04349 0.432 7.14286
44 4OPC PGT 0.04836 0.432 7.14286
45 2CM4 RCL 0.001252 0.45947 7.33333
46 4XBA 5GP 0.009949 0.40593 7.5
47 4XBA GMP 0.01187 0.40006 7.5
48 3ZJX BOG 0.01782 0.4016 7.89474
49 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0007698 0.4124 8.84956
50 2ZMF CMP 0.01447 0.4041 8.99471
51 4CCN OGA 0.007007 0.41863 9.02256
52 4CCO OGA 0.01209 0.40617 9.02256
53 3PUR 2HG 0.01306 0.40742 9.77444
54 5U98 1KX 0.01847 0.4232 10.1504
55 2OVD DAO 0.008019 0.41673 10.4396
56 2YG2 FLC 0.01476 0.41328 11.6279
57 2YG2 S1P 0.0139 0.41006 11.6279
58 4XT2 43L 0.006581 0.42603 17.3554
59 5EOB 5QQ 0.0161 0.43556 19.9248
60 4TWL ASC 0.00000000837 0.64969 44.7154
Pocket No.: 3; Query (leader) PDB : 3FW3; Ligand: ETS; Similar sites found: 25
This union binding pocket(no: 3) in the query (biounit: 3fw3.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1C1L GAL BGC 0.02387 0.40328 None
2 2X32 OTP 0.03056 0.40019 1.67598
3 3PE2 E1B 0.01137 0.41983 1.8797
4 5ML3 DL3 0.006576 0.42412 2.01342
5 3EKK GS2 0.01203 0.41089 2.25564
6 1ZB6 GST 0.01034 0.4068 2.25564
7 3PDT ADP 0.009016 0.40598 2.63158
8 3KV5 OGA 0.01947 0.40176 2.63158
9 3KA2 2NC 0.0352 0.4003 2.95567
10 3E2M E2M 0.03603 0.40263 3.24324
11 5C5T AKG 0.02057 0.40064 3.94737
12 2WA4 069 0.002995 0.43245 4.13534
13 3AJH BL3 0.004274 0.41686 4.43548
14 3SHR CMP 0.001993 0.4457 4.51128
15 1GUI BGC BGC BGC BGC BGC BGC 0.01708 0.40902 4.51613
16 3MTX PGT 0.01135 0.40749 4.63576
17 1EPB REA 0.00829 0.40392 4.87805
18 5F3I 5UJ 0.02565 0.40916 5.26316
19 4D06 NAR 0.007615 0.4022 6.76692
20 4OFG PCG 0.003278 0.43061 7.63889
21 4KU7 PCG 0.004813 0.42275 7.84314
22 3LVW GSH 0.02019 0.40046 7.89474
23 3PNA CMP 0.004943 0.43142 9.09091
24 2Z5Y HRM 0.01603 0.40605 10.1504
25 3G08 FEE 0.03042 0.40555 17.1717
Feedback