Receptor
PDB id Resolution Class Description Source Keywords
1g48 1.86 Å EC: 4.2.1.1 CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4- (AMINOSULFONYL)-N-[(2,6-DIFLUOROPHENYL)METHYL]-BENZAMIDE HOMO SAPIENS CARBONIC ANHYDRASE II F131V 4-(AMINOSULFONYL)-N-[(26- DIFLUOROPHENYL)METHYL]-BENZAMIDE LYASE
Ref.: CONTRIBUTION OF FLOURINE TO PROTEIN-LIGAND AFFINITY IN THE BINDING OF FLOUROAROMATIC INHIBITORS TO CARBONIC ANHYDRASE II J.AM.CHEM.SOC. V. 122 12125 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F6B A:555;
Valid;
none;
Kd = 3.9 nM
326.318 C14 H12 F2 N2 O3 S c1cc(...
ZN A:262;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IF7 1.98 Å EC: 4.2.1.1 CARBONIC ANHYDRASE II COMPLEXED WITH (R)-N-(3-INDOL-1-YL-2- METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE HOMO SAPIENS CARBONIC ANHYDRASE II (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE LYASE
Ref.: COMBINATORIAL COMPUTATIONAL METHOD GIVES NEW PICOMOLAR LIGANDS FOR A KNOWN ENZYME. PROC.NATL.ACAD.SCI.USA V. 99 1270 2002
Members (246)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3K34 - SUA C13 H14 N2 O3 S3 c1cc(ccc1N....
2 2H15 Ki = 2135 nM B19 C12 H22 N2 O7 S CC1(O[C@@H....
3 3T82 Ki = 307 nM SG4 C10 H17 N O10 S CC(=O)O[C@....
4 1KWR ic50 = 0.25 uM SG2 C8 H8 N2 O3 S2 CN1c2ccc(c....
5 4HT0 Kd = 10 nM V50 C12 H9 F4 N3 O2 S2 Cc1cc(nc(n....
6 1OQ5 ic50 = 21 nM CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
7 1IF8 Kd = 230 pM SBS C19 H21 N3 O3 S C[C@@H](CN....
8 2HL4 Ki = 23 nM BO1 C12 H18 N2 O7 S c1cc(ccc1N....
9 2OSM ic50 = 1.05 uM HTS C6 H6 O S c1ccc(c(c1....
10 3P58 Ki = 25.4 nM P58 C9 H11 N S2 CN(Cc1cccc....
11 1G53 Kd = 0.91 nM F6B C14 H12 F2 N2 O3 S c1cc(c(c(c....
12 4MTY - SBW C14 H14 N2 O4 S c1cc(cc(c1....
13 3BL0 Ki = 121 nM BL0 C5 H10 N4 O2 S2 CN(C)c1nnc....
14 2QOA Ki = 52 nM MAJ C9 H11 N O2 S c1cc2c(cc1....
15 1I9L Kd = 3.3 nM INV C14 H13 F N2 O3 S c1cc(ccc1C....
16 3SAX Kd = 0.14 uM E50 C14 H14 Cl N3 O3 S2 CCc1cnc(nc....
17 4HEY - 4MZ C4 H6 N2 Cc1c[nH]cn....
18 1BCD Kd = 2 nM FMS C H2 F3 N O2 S C(F)(F)(F)....
19 3VBD Ki = 8.6 nM 0FZ C16 H16 N2 O3 S COc1ccc2c(....
20 3M5E Kd = 0.043 uM JDR C13 H13 Cl N4 O3 S2 CSc1nc(c(c....
21 3RZ7 Kd = 1.1 nM RZ7 C13 H9 F11 N2 O3 S c1cc(ccc1C....
22 3P5A Ki = 0.95 nM IT2 C5 H9 N O S2 C1COCCN1C(....
23 3MHL Kd = 0.056 uM J71 C12 H13 N5 O5 S COc1c(c(nc....
24 2AW1 Ki = 43 nM COX C16 H14 N2 O3 S Cc1c(c(no1....
25 2FNN Ki = 200 mM 4MZ C4 H6 N2 Cc1c[nH]cn....
26 3P5L Ki = 40.8 nM IT5 C13 H14 N2 S2 c1ccc(cc1)....
27 2WD3 ic50 = 86 nM MS4 C16 H12 Cl N5 O3 S c1cc(c(cc1....
28 4M2W - ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
29 2POU Ki = 38 nM I7A C6 H6 Cl2 N2 O4 S2 c1c(cc(c(c....
30 4E3F Ki = 3 mM GRE C7 H6 O4 c1cc(c(c(c....
31 3NB5 Ki = 18 nM R21 C16 H17 Cl N2 O4 S c1cc(ccc1C....
32 2HOC Ki = 0.3 nM 1CN C8 H7 Cl F N5 O4 S3 c1c(cc(c(c....
33 1I9N Kd = 2.2 nM IOA C14 H12 F2 N2 O3 S c1cc(ccc1C....
34 3DD8 Ki = 14 nM 2C7 C16 H21 N O5 S2 c1cc2c(cc1....
35 3MHC Ki = 11 nM ARZ C13 H18 N4 O3 S2 C1C2CC3CC1....
36 2WEG Kd = 314 nM FBV C6 H6 F N O2 S c1ccc(c(c1....
37 3RZ0 Kd = 28 nM RZ0 C11 H16 N2 O3 S CCCCNC(=O)....
38 1CNY Kd = 14 nM EG3 C22 H30 N4 O6 S c1ccc(cc1)....
39 3MMF Ki = 37 nM D9H C11 H13 Cl N6 O3 S c1cc(ccc1N....
40 3M96 Kd = 0.06 uM E38 C15 H11 Br Cl N3 O3 S2 c1cc(c(cc1....
41 4ITP Ki = 54 nM 1GD C15 H16 N2 O3 S c1ccc(cc1)....
42 3SAP Kd = 0.014 uM E2I C16 H19 N3 O3 S2 CCCCc1cnc(....
43 2FOV Kd = 28 nM B30 C13 H15 Cu N3 O7 S c1cc(ccc1C....
44 2X7U Ki = 5340 nM WZA C19 H27 N O5 S C[C@]12CC[....
45 2NNS Kd = 0.9 uM M25 C10 H14 N2 O3 S CC(=O)NCCc....
46 2GD8 ic50 = 379 nM PO1 C19 H28 N2 O7 S2 C[C@]12CC[....
47 4Q6E Kd = 0.667 uM KR5 C14 H18 N4 O3 S Cc1cc(n(n1....
48 1BNV Kd = 1.7 nM AL7 C14 H17 N3 O5 S3 CN[C@@H]1C....
49 4JSZ Ki = 5000 uM FB2 C6 H7 N O2 S c1ccc(cc1)....
50 1I9Q Kd = 3.9 nM IOF C14 H11 F3 N2 O3 S c1cc(ccc1C....
51 2Q1Q Ki = 7 nM OSP C10 H14 N2 O4 S2 c1cc(ccc1N....
52 3FFP Ki = 72.5 nM LC1 C10 H8 N4 O2 S2 c1cc2c(cc1....
53 1G0E - 4MZ C4 H6 N2 Cc1c[nH]cn....
54 3R17 Ki = 390 nM 5UM C12 H11 F N2 O3 S2 c1cc(sc1)C....
55 2OSF ic50 ~ 148 uM TH0 C6 H6 O2 S c1cc(c(cc1....
56 2HD6 Ki = 16 nM BOS C13 H12 N2 O3 S2 c1ccc(c(c1....
57 2QO8 Ki = 3.4 nM 3CC C17 H26 N2 O3 S CCCC(CCC)C....
58 1I91 ic50 = 1.15 nM INQ C17 H19 N3 O6 S3 c1cc(cc(c1....
59 1BN1 Kd = 0.46 nM AL5 C12 H14 N2 O4 S3 Cc1ccc(cc1....
60 1G48 Kd = 3.9 nM F6B C14 H12 F2 N2 O3 S c1cc(c(c(c....
61 1G45 Kd = 2.3 nM FSB C14 H13 F N2 O3 S c1ccc(c(c1....
62 1AM6 ic50 = 47 uM HAE C2 H5 N O2 CC(=O)NO
63 2NNO Kd = 0.4 uM M28 C9 H11 N O4 S c1cc(ccc1C....
64 1OKL Kd = 0.93 uM MNS C12 H14 N2 O2 S CN(C)c1ccc....
65 3CA2 - AMS C6 H7 Hg N2 O2 S c1cc(c(cc1....
66 3OY0 Ki = 10.1 nM OY0 C15 H24 N2 O3 S CCC[C@H](C....
67 2FOS Kd = 27 nM B17 C17 H23 Cu N3 O9 S c1cc(ccc1C....
68 2EZ7 Kd = 43.5 uM DHI C6 H10 N3 O2 c1c([nH+]c....
69 3MZC Ki = 226 nM S6I C12 H17 N3 O3 S c1cc(ccc1N....
70 3M2N - J74 C12 H12 Cl N5 O4 S c1cc(ccc1C....
71 3OYS Ki = 9 nM OYS C14 H14 N2 O3 S c1ccc(cc1)....
72 1IF7 Kd = 30 pM SBR C19 H21 N3 O3 S C[C@H](CNC....
73 3RYZ Kd = 2.4 nM RYZ C11 H9 F7 N2 O3 S c1cc(ccc1C....
74 4M2V - BZ1 C12 H21 N3 O5 S3 CCN[C@H]1C....
75 3DCW Ki < 1 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
76 3S8X Kd = 0.07 uM E59 C13 H13 N3 O4 S2 CC1=CC(=O)....
77 3C7P ic50 = 0.1 nM POF C24 H27 N3 O5 S C[C@]12CC[....
78 3K7K Kd ~ 8.86 nM KCS C H2 S3 C(=S)(S)S
79 3T83 Ki = 105 nM MG5 C15 H25 N O11 S CCC(=O)O[C....
80 3BL1 Ki = 2520 nM BL1 C16 H16 Cl N3 O3 S C[C@H]1Cc2....
81 3MHO Kd = 0.32 uM J43 C12 H11 Cl N4 O3 S2 CSc1nc(c(c....
82 4N16 ic50 = 0.22 mM CHD C24 H40 O5 C[C@H](CCC....
83 3DAZ Ki = 11.8 nM MZM C5 H9 N4 O3 S2 CC(=O)Nc1[....
84 4PQ7 Ki = 9.5 nM IL3 C11 H14 N2 O3 S CC#CCOc1cc....
85 3K2F Ki = 63 nM NKX C14 H20 N4 O12 S3 CCN([C@H]1....
86 2WEO Kd = 118 nM FBW C6 H6 F N O2 S c1cc(cc(c1....
87 1G54 Kd = 1.5 nM FFB C14 H9 F5 N2 O3 S c1cc(ccc1C....
88 3PO6 - DT9 C12 H18 N2 O4 S C[C@H]1c2c....
89 3V7X Ki = 2.7 nM D7A C17 H20 N2 O5 S COc1ccc(cc....
90 4JSS Ki = 500 uM BEW C5 H6 N O S c1cc[n+](c....
91 2Q38 Ki = 5950 nM LSA C7 H5 N O3 S c1ccc2c(c1....
92 3IBU Ki = 0.7 nM O48 C10 H23 N O3 S CCCCCCCCCC....
93 1BNT Kd = 0.16 nM AL2 C13 H14 N2 O6 S3 COc1ccc(cc....
94 3HS4 Ki = 10 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
95 4BF6 Ki = 4.5 nM X0Q C13 H9 N5 O2 S2 c1cc(cc(c1....
96 2HKK Ka = 96 M^-1 ALE C9 H13 N O3 CNC[C@@H](....
97 3DCS Ki = 11.4 nM MZM C5 H9 N4 O3 S2 CC(=O)Nc1[....
98 2NNG Kd = 4.4 uM ZYX C8 H12 N2 O2 S c1cc(ccc1C....
99 3RYV Kd = 86 nM RYV C9 H12 N2 O3 S CCNC(=O)c1....
100 2WEJ Kd = 839 nM FB2 C6 H7 N O2 S c1ccc(cc1)....
101 3F8E Ki = 59 nM TE1 C15 H20 O5 CC(C)C[C@@....
102 3MYQ Kd = 0.03 uM E27 C18 H13 Cl N4 O3 S2 c1ccc2c(c1....
103 3DD0 Ki < 1 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
104 3ML2 Ki = 9.1 nM SU0 C18 H16 N2 O6 S COc1ccc2c(....
105 4M2R Ki = 3.2 nM BZ1 C12 H21 N3 O5 S3 CCN[C@H]1C....
106 4JSA Ki = 11 uM FB2 C6 H7 N O2 S c1ccc(cc1)....
107 3CYU Kd = 60 nM 0CR C74 H74 N10 O18 S COc1cc2c3c....
108 4Q6D Kd = 0.0435 uM WW3 C12 H18 N4 O2 S c1cc(ccc1/....
109 3V5G Ki = 74 nM 0F3 C6 H9 N3 O4 S2 c1cc(ccc1N....
110 1EOU ic50 = 36 nM SMS C9 H15 N O10 S2 CC1(O[C@H]....
111 1BN4 Kd = 0.49 nM AL9 C12 H14 N2 O5 S3 COc1ccc(cc....
112 1IF4 - FBS C6 H6 F N O2 S c1cc(ccc1F....
113 1BNW Kd = 0.83 nM TPD C9 H10 N2 O4 S4 c1cc(sc1)C....
114 2EU3 - FF3 C3 H4 F2 N4 O2 S2 c1(nnc(s1)....
115 2QP6 Ki = 58.9 nM MB1 C6 H5 Cl N2 O4 S c1cc(c(cc1....
116 1G4O Kd = 5.6 nM BSB C14 H14 N2 O3 S c1ccc(cc1)....
117 4MDM Ki = 6.79 uM 26E C3 H5 B9 N2 O2 S B123B45B16....
118 3RZ8 Kd = 6.7 nM RZ8 C13 H20 N2 O3 S CCCCCCNC(=....
119 3KIG ic50 = 245 nM DA4 C8 H7 N O2 S C#Cc1cccc(....
120 3EFT Ki = 12 nM 3BS C16 H25 Cl N4 O3 S2 CC1(CC(CC(....
121 3EFI - TRP C11 H12 N2 O2 c1ccc2c(c1....
122 3N0N Ki = 50 nM P9B C13 H8 F5 N3 O3 S c1cc(ccc1N....
123 1CIN Ki = 1.88 nM MTS C9 H14 N2 O4 S3 C[C@H]1C[C....
124 2X7T Ki = 232 nM WZB C20 H30 N2 O6 S2 CCc1cc2c(c....
125 3T5Z Ki = 8.96 uM B09 C7 H9 N O3 S CONS(=O)(=....
126 4FIK - TH0 C6 H6 O2 S c1cc(c(cc1....
127 4E3D Ki = 5 mM GTQ C7 H6 O4 c1cc(c(cc1....
128 4MLX Kd = 0.65 mM TM7 C6 H6 O2 S CC1=CC(=S)....
129 2FMZ Ki = 35 nM DPN C9 H11 N O2 c1ccc(cc1)....
130 1G46 Kd = 1.6 nM F2B C14 H12 F2 N2 O3 S c1cc(c(c(c....
131 3IBL Ki = 14.6 nM O59 C8 H20 N2 O6 S2 C(CCCCOS(=....
132 3IEO Ki = 331 nM AMJ C13 H18 N2 O3 CC(=O)N[C@....
133 3F4X Ki = 138 nM KLT C14 H11 Cl N2 O4 S c1ccc2c(c1....
134 3T5U Ki = 5.47 uM A09 C6 H7 N O3 S c1ccc(cc1)....
135 1BNU Kd = 0.2 nM AL3 C11 H12 N2 O5 S4 c1cc(sc1)C....
136 1OKN Kd = 2.3 nM STB C12 H19 N3 O3 S2 c1cc(ccc1C....
137 1IF6 - FBU C6 H5 F2 N O2 S c1c(cc(cc1....
138 2O4Z Ki = 566 nM HSW H4 N2 O3 S NS(=O)(=O)....
139 3T84 Ki = 106 nM SG6 C8 H15 N O9 S CC(=O)O[C@....
140 3DBU Ki = 8.8 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
141 4MO8 Ki = 10.1 nM 2VQ C6 H11 N5 O4 S Cc1ncc(n1C....
142 2WD2 - MS5 C18 H22 N2 O5 S COc1cccc(c....
143 1CRA - TRI C2 H3 N3 c1[nH]cnn1
144 1I9P Kd = 3.9 nM IOE C14 H11 F3 N2 O3 S c1cc(ccc1C....
145 3N2P Ki = 15 nM AYX C13 H12 N4 O5 S c1cc(cc(c1....
146 3M40 Kd = 0.17 uM J45 C10 H8 Cl N5 O4 S c1cc(ccc1N....
147 2FOU Kd = 80 nM B22 C21 H22 Cu N4 O8 S c1cc(cc(c1....
148 4KNJ Kd = 11.1 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
149 1OKM - SAB C11 H17 N3 O3 S c1cc(ccc1C....
150 3RZ5 Kd = 13 nM RZ5 C12 H18 N2 O3 S CCCCCNC(=O....
151 3N4B Ki = 96 nM WWZ C13 H12 F N3 O3 S c1cc(ccc1N....
152 3M1K Ki = 4.1 uM BEW C5 H6 N O S c1cc[n+](c....
153 4BF1 Ki = 2.4 nM 9FK C16 H12 N4 O2 S2 c1ccc2c(c1....
154 1CIM Ki = 1.52 nM PTS C8 H12 N2 O4 S3 C[C@H]1C[C....
155 4MLT Ki = 1.4 mM TM4 C6 H6 O2 S CC1=C(C(=S....
156 3HKN Ki = 4.51 uM MFS C26 H37 N O19 S CC(=O)OC[C....
157 1BN3 Kd = 0.13 nM AL6 C13 H12 N2 O5 S3 COc1cccc(c....
158 2GEH Ki = 28 uM NHY C H4 N2 O2 C(=O)(N)NO
159 4E49 Ki = 7.7 uM RCO C6 H6 O2 c1cc(cc(c1....
160 4MDG Ki = 0.7 uM 25X C3 H5 B10 N2 O2 S B1234B567B....
161 3M3X Kd = 0.15 uM JS7 C13 H15 N5 O5 S COc1c(c(nc....
162 3B4F Ki = 7.2 nM TUO C15 H14 N4 O3 S c1ccc(cc1)....
163 4E3G Ki = 8 mM PHB C7 H6 O3 c1cc(ccc1C....
164 4M2U Ki = 9.1 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
165 4MDL Ki = 1.16 uM 25Y C3 H5 B10 N2 O2 S B1234B567B....
166 4R5B Ki = 185 nM 3J4 C10 H20 N2 O10 S2 C1CN(C[C@@....
167 3MNU Ki = 48 nM BON C12 H19 B N2 O4 S B1(OC(C(O1....
168 2ABE Ki = 113 uM HIS C6 H10 N3 O2 c1c([nH+]c....
169 4HEW - 2MZ C4 H6 N2 Cc1[nH]ccn....
170 3RYY Kd = 38 nM RYY C10 H14 N2 O3 S CCCNC(=O)c....
171 3SBI Kd = 0.017 uM E90 C12 H11 N3 O3 S2 c1cnc(nc1)....
172 1BNQ Kd = 0.32 nM AL4 C11 H19 N3 O5 S3 CCN[C@H]1C....
173 1XPZ Kd = 84 nM 4TZ C16 H14 N6 O3 S c1cc(ccc1C....
174 3RZ1 Kd = 1.8 nM RZ1 C12 H9 F9 N2 O3 S c1cc(ccc1C....
175 1YDB Kd = 5.8 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
176 2EU2 - 5DS C5 H11 N5 O2 S2 CN(C)c1nnc....
177 4CQ0 - SXS C7 H6 N2 O3 S c1cc2c(cc1....
178 1MOO - 4MZ C4 H6 N2 Cc1c[nH]cn....
179 2NNV Kd = 0.03 uM M29 C11 H15 N O4 S CCOC(=O)CC....
180 3DC3 Ki = 4.9 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
181 3MNA Ki = 41 nM DWH C12 H13 Cl N6 O4 S COC(=O)CNc....
182 4KV0 Ki = 12 nM MB7 C13 H14 N4 O5 S2 Cc1ccc(cc1....
183 1CNW Kd = 19 nM EG1 C15 H24 N4 O6 S c1cc(ccc1C....
184 1G1D Kd = 0.36 nM FSB C14 H13 F N2 O3 S c1ccc(c(c1....
185 4R5A Ki = 2 nM 3J4 C10 H20 N2 O10 S2 C1CN(C[C@@....
186 4LP6 - Q4I C68 H64 N12 O16 S CC(C)COc1c....
187 3N3J Ki = 3.3 nM WWV C16 H19 N3 O3 S CC(C)c1ccc....
188 3CAJ Ki = 8 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
189 2HNC Ki = 60 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
190 3NI5 Ki = 28 nM C1H C13 H15 N5 O9 S3 c1cc(cc(c1....
191 3S9T Kd = 0.22 uM E49 C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
192 3SBH Kd = 0.033 uM E65 C14 H15 N3 O3 S2 Cc1cc(nc(n....
193 4ILX Ki = 233 nM 1EZ C18 H24 N2 O3 S c1cc(ccc1N....
194 4QY3 Ki = 0.15 uM 3G1 C14 H12 O3 S c1ccc(cc1)....
195 3D9Z Ki = 2 nM D9Z C8 H6 Cl N3 O2 S2 c1ccc(c(c1....
196 3P4V Ki = 8 uM PMX C14 H14 Cl N O6 COC(=O)/C=....
197 4HEZ - 1MZ C4 H7 N2 Cn1cc[nH+]....
198 1G52 Kd = 0.29 nM F2B C14 H12 F2 N2 O3 S c1cc(c(c(c....
199 3IBI Ki = 2.6 nM BOW C8 H19 N O3 S CCCCCCCCOS....
200 2H4N Ki = 2 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
201 1I9O Kd = 3.8 nM IOC C14 H11 F3 N2 O3 S c1cc(ccc1C....
202 1YDD Kd = 86 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
203 2POV Ki = 75 nM I7B C6 H8 Cl N3 O4 S2 c1c(c(cc(c....
204 1G4J Kd = 2 nM FFB C14 H9 F5 N2 O3 S c1cc(ccc1C....
205 3D8W Ki = 7 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
206 2WEH Kd = 1125 nM FB1 C6 H6 Cl N O2 S c1ccc(c(c1....
207 1ZSB Kd = 250 mM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
208 3OYQ Ki = 10.3 nM OYQ C13 H20 N2 O3 S CC[C@H](C)....
209 3T85 Ki = 11.3 nM SG7 C10 H17 N O10 S CC(=O)O[C@....
210 3M67 Kd = 0.18 uM E36 C17 H14 Cl N3 O5 S2 c1cc(c(cc1....
211 1IF5 - FBT C6 H5 F2 N O2 S c1cc(c(c(c....
212 1I9M Kd = 3.3 nM INW C14 H12 F2 N2 O3 S c1cc(ccc1C....
213 2X7S Ki = 1660 nM WZC C19 H27 N O5 S C[C@]12CC[....
214 3IBN Ki = 24.5 nM O60 C10 H24 N2 O6 S2 C(CCCCCOS(....
215 4KAP - 1QV C7 H2 F4 N2 O2 S2 c12c(c(c(c....
216 2FMG - PHE C9 H11 N O2 c1ccc(cc1)....
217 1TTM Kd ~ 45 nM 667 C14 H15 N O5 S c1cc2c(cc1....
218 3MHM Kd = 0.1 uM J75 C18 H18 N6 O4 S c1ccc(cc1)....
219 2POW Ki = 63 nM I7C C7 H8 F3 N3 O4 S2 c1c(c(cc(c....
220 1AVN Kd = 0.125 mM HSM C5 H9 N3 c1c(nc[nH]....
221 1I90 ic50 = 1.28 nM INM C10 H15 N3 O5 S3 COCCC[N@]1....
222 1LUG - SUA C13 H14 N2 O3 S3 c1cc(ccc1N....
223 4E4A Ki = 9 mM JKE C7 H6 O2 S c1ccc(c(c1....
224 4IWZ Ki = 51 nM 1GO C8 H8 N4 O3 S3 c1cc(sc1)C....
225 1ZE8 Ki = 21 nM PIU C16 H21 N2 O2 S Cc1cc([n+]....
226 4E3H Ki = 90 nM HQE C6 H6 O2 c1cc(ccc1O....
227 1I8Z ic50 = 1.27 nM INL C18 H21 N3 O6 S3 COc1cccc(c....
228 1BNN Kd = 0.1 nM AL1 C13 H14 N2 O5 S3 COc1cccc(c....
229 1XQ0 Kd = 454 nM 4TR C16 H13 Br N6 O3 S c1cc(ccc1C....
230 2Q1B Ki = 5950 nM LSA C7 H5 N O3 S c1ccc2c(c1....
231 3BET ic50 = 1.5 uM CTF C21 H28 N2 O4 S C[C@]12CC[....
232 2F14 Ki = 45 nM FL1 C29 H23 N3 O7 S2 c1cc(ccc1C....
233 3R16 Ki = 50 nM 5UN C12 H12 N2 O3 S2 c1cc(sc1)C....
234 1CIL Ki = 0.372 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
235 4R59 Ki = 11 nM 3J3 C11 H22 N2 O10 S2 C1CN(CCC1O....
236 3MHI Kd = 0.2 uM J90 C11 H11 N5 O5 S c1cc(ccc1C....
237 3DCC Ki = 1.1 nM D9Z C8 H6 Cl N3 O2 S2 c1ccc(c(c1....
238 4KNI Kd = 16.7 nM E1E C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
239 1YDA Kd = 280 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
240 3IGP ic50 = 94.5 nM DT7 C11 H16 N2 O4 S COc1cc2c(c....
241 3RYJ Kd = 16 nM RYJ C9 H9 F3 N2 O3 S c1cc(ccc1C....
242 1CNX Kd = 43 nM EG2 C13 H21 N3 O5 S c1cc(ccc1C....
243 2FOQ Kd = 235 nM B15 C20 H21 Cu N3 O7 S c1cc(ccc1C....
244 4BCW - TU0 C8 H7 Br O4 S c1cc(c(cc1....
245 3RYX Kd = 7.3 nM RYX C10 H9 F5 N2 O3 S c1cc(ccc1C....
246 1IF9 - SBB C19 H21 N3 O3 S CC[C@H](CN....
70% Homology Family (262)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3K34 - SUA C13 H14 N2 O3 S3 c1cc(ccc1N....
2 2H15 Ki = 2135 nM B19 C12 H22 N2 O7 S CC1(O[C@@H....
3 3T82 Ki = 307 nM SG4 C10 H17 N O10 S CC(=O)O[C@....
4 1KWR ic50 = 0.25 uM SG2 C8 H8 N2 O3 S2 CN1c2ccc(c....
5 4HT0 Kd = 10 nM V50 C12 H9 F4 N3 O2 S2 Cc1cc(nc(n....
6 1OQ5 ic50 = 21 nM CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
7 1IF8 Kd = 230 pM SBS C19 H21 N3 O3 S C[C@@H](CN....
8 2HL4 Ki = 23 nM BO1 C12 H18 N2 O7 S c1cc(ccc1N....
9 2OSM ic50 = 1.05 uM HTS C6 H6 O S c1ccc(c(c1....
10 3P58 Ki = 25.4 nM P58 C9 H11 N S2 CN(Cc1cccc....
11 1G53 Kd = 0.91 nM F6B C14 H12 F2 N2 O3 S c1cc(c(c(c....
12 4MTY - SBW C14 H14 N2 O4 S c1cc(cc(c1....
13 3BL0 Ki = 121 nM BL0 C5 H10 N4 O2 S2 CN(C)c1nnc....
14 2QOA Ki = 52 nM MAJ C9 H11 N O2 S c1cc2c(cc1....
15 1I9L Kd = 3.3 nM INV C14 H13 F N2 O3 S c1cc(ccc1C....
16 3SAX Kd = 0.14 uM E50 C14 H14 Cl N3 O3 S2 CCc1cnc(nc....
17 4HEY - 4MZ C4 H6 N2 Cc1c[nH]cn....
18 1BCD Kd = 2 nM FMS C H2 F3 N O2 S C(F)(F)(F)....
19 3VBD Ki = 8.6 nM 0FZ C16 H16 N2 O3 S COc1ccc2c(....
20 3M5E Kd = 0.043 uM JDR C13 H13 Cl N4 O3 S2 CSc1nc(c(c....
21 3RZ7 Kd = 1.1 nM RZ7 C13 H9 F11 N2 O3 S c1cc(ccc1C....
22 3P5A Ki = 0.95 nM IT2 C5 H9 N O S2 C1COCCN1C(....
23 3MHL Kd = 0.056 uM J71 C12 H13 N5 O5 S COc1c(c(nc....
24 2AW1 Ki = 43 nM COX C16 H14 N2 O3 S Cc1c(c(no1....
25 2FNN Ki = 200 mM 4MZ C4 H6 N2 Cc1c[nH]cn....
26 3P5L Ki = 40.8 nM IT5 C13 H14 N2 S2 c1ccc(cc1)....
27 2WD3 ic50 = 86 nM MS4 C16 H12 Cl N5 O3 S c1cc(c(cc1....
28 4M2W - ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
29 2POU Ki = 38 nM I7A C6 H6 Cl2 N2 O4 S2 c1c(cc(c(c....
30 4E3F Ki = 3 mM GRE C7 H6 O4 c1cc(c(c(c....
31 3NB5 Ki = 18 nM R21 C16 H17 Cl N2 O4 S c1cc(ccc1C....
32 2HOC Ki = 0.3 nM 1CN C8 H7 Cl F N5 O4 S3 c1c(cc(c(c....
33 1I9N Kd = 2.2 nM IOA C14 H12 F2 N2 O3 S c1cc(ccc1C....
34 3DD8 Ki = 14 nM 2C7 C16 H21 N O5 S2 c1cc2c(cc1....
35 3MHC Ki = 11 nM ARZ C13 H18 N4 O3 S2 C1C2CC3CC1....
36 2WEG Kd = 314 nM FBV C6 H6 F N O2 S c1ccc(c(c1....
37 3RZ0 Kd = 28 nM RZ0 C11 H16 N2 O3 S CCCCNC(=O)....
38 1CNY Kd = 14 nM EG3 C22 H30 N4 O6 S c1ccc(cc1)....
39 3MMF Ki = 37 nM D9H C11 H13 Cl N6 O3 S c1cc(ccc1N....
40 3M96 Kd = 0.06 uM E38 C15 H11 Br Cl N3 O3 S2 c1cc(c(cc1....
41 4ITP Ki = 54 nM 1GD C15 H16 N2 O3 S c1ccc(cc1)....
42 3SAP Kd = 0.014 uM E2I C16 H19 N3 O3 S2 CCCCc1cnc(....
43 2FOV Kd = 28 nM B30 C13 H15 Cu N3 O7 S c1cc(ccc1C....
44 2X7U Ki = 5340 nM WZA C19 H27 N O5 S C[C@]12CC[....
45 2NNS Kd = 0.9 uM M25 C10 H14 N2 O3 S CC(=O)NCCc....
46 2GD8 ic50 = 379 nM PO1 C19 H28 N2 O7 S2 C[C@]12CC[....
47 4Q6E Kd = 0.667 uM KR5 C14 H18 N4 O3 S Cc1cc(n(n1....
48 1BNV Kd = 1.7 nM AL7 C14 H17 N3 O5 S3 CN[C@@H]1C....
49 4JSZ Ki = 5000 uM FB2 C6 H7 N O2 S c1ccc(cc1)....
50 1I9Q Kd = 3.9 nM IOF C14 H11 F3 N2 O3 S c1cc(ccc1C....
51 2Q1Q Ki = 7 nM OSP C10 H14 N2 O4 S2 c1cc(ccc1N....
52 3FFP Ki = 72.5 nM LC1 C10 H8 N4 O2 S2 c1cc2c(cc1....
53 1G0E - 4MZ C4 H6 N2 Cc1c[nH]cn....
54 3R17 Ki = 390 nM 5UM C12 H11 F N2 O3 S2 c1cc(sc1)C....
55 2OSF ic50 ~ 148 uM TH0 C6 H6 O2 S c1cc(c(cc1....
56 2HD6 Ki = 16 nM BOS C13 H12 N2 O3 S2 c1ccc(c(c1....
57 2QO8 Ki = 3.4 nM 3CC C17 H26 N2 O3 S CCCC(CCC)C....
58 1I91 ic50 = 1.15 nM INQ C17 H19 N3 O6 S3 c1cc(cc(c1....
59 1BN1 Kd = 0.46 nM AL5 C12 H14 N2 O4 S3 Cc1ccc(cc1....
60 1G48 Kd = 3.9 nM F6B C14 H12 F2 N2 O3 S c1cc(c(c(c....
61 1G45 Kd = 2.3 nM FSB C14 H13 F N2 O3 S c1ccc(c(c1....
62 1AM6 ic50 = 47 uM HAE C2 H5 N O2 CC(=O)NO
63 2NNO Kd = 0.4 uM M28 C9 H11 N O4 S c1cc(ccc1C....
64 1OKL Kd = 0.93 uM MNS C12 H14 N2 O2 S CN(C)c1ccc....
65 3CA2 - AMS C6 H7 Hg N2 O2 S c1cc(c(cc1....
66 3OY0 Ki = 10.1 nM OY0 C15 H24 N2 O3 S CCC[C@H](C....
67 2FOS Kd = 27 nM B17 C17 H23 Cu N3 O9 S c1cc(ccc1C....
68 2EZ7 Kd = 43.5 uM DHI C6 H10 N3 O2 c1c([nH+]c....
69 3MZC Ki = 226 nM S6I C12 H17 N3 O3 S c1cc(ccc1N....
70 3M2N - J74 C12 H12 Cl N5 O4 S c1cc(ccc1C....
71 3OYS Ki = 9 nM OYS C14 H14 N2 O3 S c1ccc(cc1)....
72 1IF7 Kd = 30 pM SBR C19 H21 N3 O3 S C[C@H](CNC....
73 3RYZ Kd = 2.4 nM RYZ C11 H9 F7 N2 O3 S c1cc(ccc1C....
74 4M2V - BZ1 C12 H21 N3 O5 S3 CCN[C@H]1C....
75 3DCW Ki < 1 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
76 3S8X Kd = 0.07 uM E59 C13 H13 N3 O4 S2 CC1=CC(=O)....
77 3C7P ic50 = 0.1 nM POF C24 H27 N3 O5 S C[C@]12CC[....
78 3K7K Kd ~ 8.86 nM KCS C H2 S3 C(=S)(S)S
79 3T83 Ki = 105 nM MG5 C15 H25 N O11 S CCC(=O)O[C....
80 3BL1 Ki = 2520 nM BL1 C16 H16 Cl N3 O3 S C[C@H]1Cc2....
81 3MHO Kd = 0.32 uM J43 C12 H11 Cl N4 O3 S2 CSc1nc(c(c....
82 4N16 ic50 = 0.22 mM CHD C24 H40 O5 C[C@H](CCC....
83 3DAZ Ki = 11.8 nM MZM C5 H9 N4 O3 S2 CC(=O)Nc1[....
84 4PQ7 Ki = 9.5 nM IL3 C11 H14 N2 O3 S CC#CCOc1cc....
85 3K2F Ki = 63 nM NKX C14 H20 N4 O12 S3 CCN([C@H]1....
86 2WEO Kd = 118 nM FBW C6 H6 F N O2 S c1cc(cc(c1....
87 1G54 Kd = 1.5 nM FFB C14 H9 F5 N2 O3 S c1cc(ccc1C....
88 3PO6 - DT9 C12 H18 N2 O4 S C[C@H]1c2c....
89 3V7X Ki = 2.7 nM D7A C17 H20 N2 O5 S COc1ccc(cc....
90 4JSS Ki = 500 uM BEW C5 H6 N O S c1cc[n+](c....
91 2Q38 Ki = 5950 nM LSA C7 H5 N O3 S c1ccc2c(c1....
92 3IBU Ki = 0.7 nM O48 C10 H23 N O3 S CCCCCCCCCC....
93 1BNT Kd = 0.16 nM AL2 C13 H14 N2 O6 S3 COc1ccc(cc....
94 3HS4 Ki = 10 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
95 4BF6 Ki = 4.5 nM X0Q C13 H9 N5 O2 S2 c1cc(cc(c1....
96 2HKK Ka = 96 M^-1 ALE C9 H13 N O3 CNC[C@@H](....
97 3DCS Ki = 11.4 nM MZM C5 H9 N4 O3 S2 CC(=O)Nc1[....
98 2NNG Kd = 4.4 uM ZYX C8 H12 N2 O2 S c1cc(ccc1C....
99 3RYV Kd = 86 nM RYV C9 H12 N2 O3 S CCNC(=O)c1....
100 2WEJ Kd = 839 nM FB2 C6 H7 N O2 S c1ccc(cc1)....
101 3F8E Ki = 59 nM TE1 C15 H20 O5 CC(C)C[C@@....
102 3MYQ Kd = 0.03 uM E27 C18 H13 Cl N4 O3 S2 c1ccc2c(c1....
103 3DD0 Ki < 1 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
104 3ML2 Ki = 9.1 nM SU0 C18 H16 N2 O6 S COc1ccc2c(....
105 4M2R Ki = 3.2 nM BZ1 C12 H21 N3 O5 S3 CCN[C@H]1C....
106 4JSA Ki = 11 uM FB2 C6 H7 N O2 S c1ccc(cc1)....
107 3CYU Kd = 60 nM 0CR C74 H74 N10 O18 S COc1cc2c3c....
108 4Q6D Kd = 0.0435 uM WW3 C12 H18 N4 O2 S c1cc(ccc1/....
109 3V5G Ki = 74 nM 0F3 C6 H9 N3 O4 S2 c1cc(ccc1N....
110 1EOU ic50 = 36 nM SMS C9 H15 N O10 S2 CC1(O[C@H]....
111 1BN4 Kd = 0.49 nM AL9 C12 H14 N2 O5 S3 COc1ccc(cc....
112 1IF4 - FBS C6 H6 F N O2 S c1cc(ccc1F....
113 1BNW Kd = 0.83 nM TPD C9 H10 N2 O4 S4 c1cc(sc1)C....
114 2EU3 - FF3 C3 H4 F2 N4 O2 S2 c1(nnc(s1)....
115 2QP6 Ki = 58.9 nM MB1 C6 H5 Cl N2 O4 S c1cc(c(cc1....
116 1G4O Kd = 5.6 nM BSB C14 H14 N2 O3 S c1ccc(cc1)....
117 4MDM Ki = 6.79 uM 26E C3 H5 B9 N2 O2 S B123B45B16....
118 3RZ8 Kd = 6.7 nM RZ8 C13 H20 N2 O3 S CCCCCCNC(=....
119 3KIG ic50 = 245 nM DA4 C8 H7 N O2 S C#Cc1cccc(....
120 3EFT Ki = 12 nM 3BS C16 H25 Cl N4 O3 S2 CC1(CC(CC(....
121 3EFI - TRP C11 H12 N2 O2 c1ccc2c(c1....
122 3N0N Ki = 50 nM P9B C13 H8 F5 N3 O3 S c1cc(ccc1N....
123 1CIN Ki = 1.88 nM MTS C9 H14 N2 O4 S3 C[C@H]1C[C....
124 2X7T Ki = 232 nM WZB C20 H30 N2 O6 S2 CCc1cc2c(c....
125 3T5Z Ki = 8.96 uM B09 C7 H9 N O3 S CONS(=O)(=....
126 4FIK - TH0 C6 H6 O2 S c1cc(c(cc1....
127 4E3D Ki = 5 mM GTQ C7 H6 O4 c1cc(c(cc1....
128 4MLX Kd = 0.65 mM TM7 C6 H6 O2 S CC1=CC(=S)....
129 2FMZ Ki = 35 nM DPN C9 H11 N O2 c1ccc(cc1)....
130 1G46 Kd = 1.6 nM F2B C14 H12 F2 N2 O3 S c1cc(c(c(c....
131 3IBL Ki = 14.6 nM O59 C8 H20 N2 O6 S2 C(CCCCOS(=....
132 3IEO Ki = 331 nM AMJ C13 H18 N2 O3 CC(=O)N[C@....
133 3F4X Ki = 138 nM KLT C14 H11 Cl N2 O4 S c1ccc2c(c1....
134 3T5U Ki = 5.47 uM A09 C6 H7 N O3 S c1ccc(cc1)....
135 1BNU Kd = 0.2 nM AL3 C11 H12 N2 O5 S4 c1cc(sc1)C....
136 1OKN Kd = 2.3 nM STB C12 H19 N3 O3 S2 c1cc(ccc1C....
137 1IF6 - FBU C6 H5 F2 N O2 S c1c(cc(cc1....
138 2O4Z Ki = 566 nM HSW H4 N2 O3 S NS(=O)(=O)....
139 3T84 Ki = 106 nM SG6 C8 H15 N O9 S CC(=O)O[C@....
140 3DBU Ki = 8.8 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
141 4MO8 Ki = 10.1 nM 2VQ C6 H11 N5 O4 S Cc1ncc(n1C....
142 2WD2 - MS5 C18 H22 N2 O5 S COc1cccc(c....
143 1CRA - TRI C2 H3 N3 c1[nH]cnn1
144 1I9P Kd = 3.9 nM IOE C14 H11 F3 N2 O3 S c1cc(ccc1C....
145 3N2P Ki = 15 nM AYX C13 H12 N4 O5 S c1cc(cc(c1....
146 3M40 Kd = 0.17 uM J45 C10 H8 Cl N5 O4 S c1cc(ccc1N....
147 2FOU Kd = 80 nM B22 C21 H22 Cu N4 O8 S c1cc(cc(c1....
148 4KNJ Kd = 11.1 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
149 1OKM - SAB C11 H17 N3 O3 S c1cc(ccc1C....
150 3RZ5 Kd = 13 nM RZ5 C12 H18 N2 O3 S CCCCCNC(=O....
151 3N4B Ki = 96 nM WWZ C13 H12 F N3 O3 S c1cc(ccc1N....
152 3M1K Ki = 4.1 uM BEW C5 H6 N O S c1cc[n+](c....
153 4BF1 Ki = 2.4 nM 9FK C16 H12 N4 O2 S2 c1ccc2c(c1....
154 1CIM Ki = 1.52 nM PTS C8 H12 N2 O4 S3 C[C@H]1C[C....
155 4MLT Ki = 1.4 mM TM4 C6 H6 O2 S CC1=C(C(=S....
156 3HKN Ki = 4.51 uM MFS C26 H37 N O19 S CC(=O)OC[C....
157 1BN3 Kd = 0.13 nM AL6 C13 H12 N2 O5 S3 COc1cccc(c....
158 2GEH Ki = 28 uM NHY C H4 N2 O2 C(=O)(N)NO
159 4E49 Ki = 7.7 uM RCO C6 H6 O2 c1cc(cc(c1....
160 4MDG Ki = 0.7 uM 25X C3 H5 B10 N2 O2 S B1234B567B....
161 3M3X Kd = 0.15 uM JS7 C13 H15 N5 O5 S COc1c(c(nc....
162 3B4F Ki = 7.2 nM TUO C15 H14 N4 O3 S c1ccc(cc1)....
163 4E3G Ki = 8 mM PHB C7 H6 O3 c1cc(ccc1C....
164 4M2U Ki = 9.1 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
165 4MDL Ki = 1.16 uM 25Y C3 H5 B10 N2 O2 S B1234B567B....
166 4R5B Ki = 185 nM 3J4 C10 H20 N2 O10 S2 C1CN(C[C@@....
167 3MNU Ki = 48 nM BON C12 H19 B N2 O4 S B1(OC(C(O1....
168 2ABE Ki = 113 uM HIS C6 H10 N3 O2 c1c([nH+]c....
169 4HEW - 2MZ C4 H6 N2 Cc1[nH]ccn....
170 3RYY Kd = 38 nM RYY C10 H14 N2 O3 S CCCNC(=O)c....
171 3SBI Kd = 0.017 uM E90 C12 H11 N3 O3 S2 c1cnc(nc1)....
172 1BNQ Kd = 0.32 nM AL4 C11 H19 N3 O5 S3 CCN[C@H]1C....
173 1XPZ Kd = 84 nM 4TZ C16 H14 N6 O3 S c1cc(ccc1C....
174 3RZ1 Kd = 1.8 nM RZ1 C12 H9 F9 N2 O3 S c1cc(ccc1C....
175 1YDB Kd = 5.8 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
176 2EU2 - 5DS C5 H11 N5 O2 S2 CN(C)c1nnc....
177 4CQ0 - SXS C7 H6 N2 O3 S c1cc2c(cc1....
178 1MOO - 4MZ C4 H6 N2 Cc1c[nH]cn....
179 2NNV Kd = 0.03 uM M29 C11 H15 N O4 S CCOC(=O)CC....
180 3DC3 Ki = 4.9 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
181 3MNA Ki = 41 nM DWH C12 H13 Cl N6 O4 S COC(=O)CNc....
182 4KV0 Ki = 12 nM MB7 C13 H14 N4 O5 S2 Cc1ccc(cc1....
183 1CNW Kd = 19 nM EG1 C15 H24 N4 O6 S c1cc(ccc1C....
184 1G1D Kd = 0.36 nM FSB C14 H13 F N2 O3 S c1ccc(c(c1....
185 4R5A Ki = 2 nM 3J4 C10 H20 N2 O10 S2 C1CN(C[C@@....
186 4LP6 - Q4I C68 H64 N12 O16 S CC(C)COc1c....
187 3N3J Ki = 3.3 nM WWV C16 H19 N3 O3 S CC(C)c1ccc....
188 3CAJ Ki = 8 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
189 2HNC Ki = 60 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
190 3NI5 Ki = 28 nM C1H C13 H15 N5 O9 S3 c1cc(cc(c1....
191 3S9T Kd = 0.22 uM E49 C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
192 3SBH Kd = 0.033 uM E65 C14 H15 N3 O3 S2 Cc1cc(nc(n....
193 4ILX Ki = 233 nM 1EZ C18 H24 N2 O3 S c1cc(ccc1N....
194 4QY3 Ki = 0.15 uM 3G1 C14 H12 O3 S c1ccc(cc1)....
195 3D9Z Ki = 2 nM D9Z C8 H6 Cl N3 O2 S2 c1ccc(c(c1....
196 3P4V Ki = 8 uM PMX C14 H14 Cl N O6 COC(=O)/C=....
197 4HEZ - 1MZ C4 H7 N2 Cn1cc[nH+]....
198 1G52 Kd = 0.29 nM F2B C14 H12 F2 N2 O3 S c1cc(c(c(c....
199 3IBI Ki = 2.6 nM BOW C8 H19 N O3 S CCCCCCCCOS....
200 2H4N Ki = 2 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
201 1I9O Kd = 3.8 nM IOC C14 H11 F3 N2 O3 S c1cc(ccc1C....
202 1YDD Kd = 86 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
203 2POV Ki = 75 nM I7B C6 H8 Cl N3 O4 S2 c1c(c(cc(c....
204 1G4J Kd = 2 nM FFB C14 H9 F5 N2 O3 S c1cc(ccc1C....
205 3D8W Ki = 7 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
206 2WEH Kd = 1125 nM FB1 C6 H6 Cl N O2 S c1ccc(c(c1....
207 1ZSB Kd = 250 mM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
208 3OYQ Ki = 10.3 nM OYQ C13 H20 N2 O3 S CC[C@H](C)....
209 3T85 Ki = 11.3 nM SG7 C10 H17 N O10 S CC(=O)O[C@....
210 3M67 Kd = 0.18 uM E36 C17 H14 Cl N3 O5 S2 c1cc(c(cc1....
211 1IF5 - FBT C6 H5 F2 N O2 S c1cc(c(c(c....
212 1I9M Kd = 3.3 nM INW C14 H12 F2 N2 O3 S c1cc(ccc1C....
213 2X7S Ki = 1660 nM WZC C19 H27 N O5 S C[C@]12CC[....
214 3IBN Ki = 24.5 nM O60 C10 H24 N2 O6 S2 C(CCCCCOS(....
215 4KAP - 1QV C7 H2 F4 N2 O2 S2 c12c(c(c(c....
216 2FMG - PHE C9 H11 N O2 c1ccc(cc1)....
217 1TTM Kd ~ 45 nM 667 C14 H15 N O5 S c1cc2c(cc1....
218 3MHM Kd = 0.1 uM J75 C18 H18 N6 O4 S c1ccc(cc1)....
219 2POW Ki = 63 nM I7C C7 H8 F3 N3 O4 S2 c1c(c(cc(c....
220 1AVN Kd = 0.125 mM HSM C5 H9 N3 c1c(nc[nH]....
221 1I90 ic50 = 1.28 nM INM C10 H15 N3 O5 S3 COCCC[N@]1....
222 1LUG - SUA C13 H14 N2 O3 S3 c1cc(ccc1N....
223 4E4A Ki = 9 mM JKE C7 H6 O2 S c1ccc(c(c1....
224 4IWZ Ki = 51 nM 1GO C8 H8 N4 O3 S3 c1cc(sc1)C....
225 1ZE8 Ki = 21 nM PIU C16 H21 N2 O2 S Cc1cc([n+]....
226 4E3H Ki = 90 nM HQE C6 H6 O2 c1cc(ccc1O....
227 1I8Z ic50 = 1.27 nM INL C18 H21 N3 O6 S3 COc1cccc(c....
228 1BNN Kd = 0.1 nM AL1 C13 H14 N2 O5 S3 COc1cccc(c....
229 1XQ0 Kd = 454 nM 4TR C16 H13 Br N6 O3 S c1cc(ccc1C....
230 2Q1B Ki = 5950 nM LSA C7 H5 N O3 S c1ccc2c(c1....
231 3BET ic50 = 1.5 uM CTF C21 H28 N2 O4 S C[C@]12CC[....
232 2F14 Ki = 45 nM FL1 C29 H23 N3 O7 S2 c1cc(ccc1C....
233 3R16 Ki = 50 nM 5UN C12 H12 N2 O3 S2 c1cc(sc1)C....
234 1CIL Ki = 0.372 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
235 4R59 Ki = 11 nM 3J3 C11 H22 N2 O10 S2 C1CN(CCC1O....
236 3MHI Kd = 0.2 uM J90 C11 H11 N5 O5 S c1cc(ccc1C....
237 3DCC Ki = 1.1 nM D9Z C8 H6 Cl N3 O2 S2 c1ccc(c(c1....
238 4KNI Kd = 16.7 nM E1E C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
239 1YDA Kd = 280 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
240 3IGP ic50 = 94.5 nM DT7 C11 H16 N2 O4 S COc1cc2c(c....
241 3RYJ Kd = 16 nM RYJ C9 H9 F3 N2 O3 S c1cc(ccc1C....
242 1CNX Kd = 43 nM EG2 C13 H21 N3 O5 S c1cc(ccc1C....
243 2FOQ Kd = 235 nM B15 C20 H21 Cu N3 O7 S c1cc(ccc1C....
244 4BCW - TU0 C8 H7 Br O4 S c1cc(c(cc1....
245 3RYX Kd = 7.3 nM RYX C10 H9 F5 N2 O3 S c1cc(ccc1C....
246 1IF9 - SBB C19 H21 N3 O3 S CC[C@H](CN....
247 2NMX Kd = 2.7 uM M25 C10 H14 N2 O3 S CC(=O)NCCc....
248 1CZM - AAS C8 H10 Hg N2 O4 S CC(=O)O[Hg....
249 1BZM - MZM C5 H9 N4 O3 S2 CC(=O)Nc1[....
250 2NN1 Kd = 1.5 uM M28 C9 H11 N O4 S c1cc(ccc1C....
251 2FW4 Kd = 30 nM HIS C6 H10 N3 O2 c1c([nH+]c....
252 3LXE Ki = 250 nM TOR C12 H21 N O8 S CC1(O[C@@H....
253 2FOY Kd = 120 nM B30 C13 H15 Cu N3 O7 S c1cc(ccc1C....
254 2IT4 Ki = 24.1 mM PPF C H3 O5 P C(=O)(O)P(....
255 2NN7 Kd = 0.3 uM M29 C11 H15 N O4 S CCOC(=O)CC....
256 1AZM - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
257 3CZV Ki = 16 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
258 4HU1 Kd = 29 nM V13 C8 H7 F4 N O5 S2 C(CS(=O)(=....
259 4KNN Kd = 16.7 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
260 4KNM Kd = 10 nM E1E C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
261 1FLJ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
262 3ML5 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
50% Homology Family (272)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3K34 - SUA C13 H14 N2 O3 S3 c1cc(ccc1N....
2 2H15 Ki = 2135 nM B19 C12 H22 N2 O7 S CC1(O[C@@H....
3 3T82 Ki = 307 nM SG4 C10 H17 N O10 S CC(=O)O[C@....
4 1KWR ic50 = 0.25 uM SG2 C8 H8 N2 O3 S2 CN1c2ccc(c....
5 4HT0 Kd = 10 nM V50 C12 H9 F4 N3 O2 S2 Cc1cc(nc(n....
6 1OQ5 ic50 = 21 nM CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
7 1IF8 Kd = 230 pM SBS C19 H21 N3 O3 S C[C@@H](CN....
8 2HL4 Ki = 23 nM BO1 C12 H18 N2 O7 S c1cc(ccc1N....
9 2OSM ic50 = 1.05 uM HTS C6 H6 O S c1ccc(c(c1....
10 3P58 Ki = 25.4 nM P58 C9 H11 N S2 CN(Cc1cccc....
11 1G53 Kd = 0.91 nM F6B C14 H12 F2 N2 O3 S c1cc(c(c(c....
12 4MTY - SBW C14 H14 N2 O4 S c1cc(cc(c1....
13 3BL0 Ki = 121 nM BL0 C5 H10 N4 O2 S2 CN(C)c1nnc....
14 2QOA Ki = 52 nM MAJ C9 H11 N O2 S c1cc2c(cc1....
15 1I9L Kd = 3.3 nM INV C14 H13 F N2 O3 S c1cc(ccc1C....
16 3SAX Kd = 0.14 uM E50 C14 H14 Cl N3 O3 S2 CCc1cnc(nc....
17 4HEY - 4MZ C4 H6 N2 Cc1c[nH]cn....
18 1BCD Kd = 2 nM FMS C H2 F3 N O2 S C(F)(F)(F)....
19 3VBD Ki = 8.6 nM 0FZ C16 H16 N2 O3 S COc1ccc2c(....
20 3M5E Kd = 0.043 uM JDR C13 H13 Cl N4 O3 S2 CSc1nc(c(c....
21 3RZ7 Kd = 1.1 nM RZ7 C13 H9 F11 N2 O3 S c1cc(ccc1C....
22 3P5A Ki = 0.95 nM IT2 C5 H9 N O S2 C1COCCN1C(....
23 3MHL Kd = 0.056 uM J71 C12 H13 N5 O5 S COc1c(c(nc....
24 2AW1 Ki = 43 nM COX C16 H14 N2 O3 S Cc1c(c(no1....
25 2FNN Ki = 200 mM 4MZ C4 H6 N2 Cc1c[nH]cn....
26 3P5L Ki = 40.8 nM IT5 C13 H14 N2 S2 c1ccc(cc1)....
27 2WD3 ic50 = 86 nM MS4 C16 H12 Cl N5 O3 S c1cc(c(cc1....
28 4M2W - ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
29 2POU Ki = 38 nM I7A C6 H6 Cl2 N2 O4 S2 c1c(cc(c(c....
30 4E3F Ki = 3 mM GRE C7 H6 O4 c1cc(c(c(c....
31 3NB5 Ki = 18 nM R21 C16 H17 Cl N2 O4 S c1cc(ccc1C....
32 2HOC Ki = 0.3 nM 1CN C8 H7 Cl F N5 O4 S3 c1c(cc(c(c....
33 1I9N Kd = 2.2 nM IOA C14 H12 F2 N2 O3 S c1cc(ccc1C....
34 3DD8 Ki = 14 nM 2C7 C16 H21 N O5 S2 c1cc2c(cc1....
35 3MHC Ki = 11 nM ARZ C13 H18 N4 O3 S2 C1C2CC3CC1....
36 2WEG Kd = 314 nM FBV C6 H6 F N O2 S c1ccc(c(c1....
37 3RZ0 Kd = 28 nM RZ0 C11 H16 N2 O3 S CCCCNC(=O)....
38 1CNY Kd = 14 nM EG3 C22 H30 N4 O6 S c1ccc(cc1)....
39 3MMF Ki = 37 nM D9H C11 H13 Cl N6 O3 S c1cc(ccc1N....
40 3M96 Kd = 0.06 uM E38 C15 H11 Br Cl N3 O3 S2 c1cc(c(cc1....
41 4ITP Ki = 54 nM 1GD C15 H16 N2 O3 S c1ccc(cc1)....
42 3SAP Kd = 0.014 uM E2I C16 H19 N3 O3 S2 CCCCc1cnc(....
43 2FOV Kd = 28 nM B30 C13 H15 Cu N3 O7 S c1cc(ccc1C....
44 2X7U Ki = 5340 nM WZA C19 H27 N O5 S C[C@]12CC[....
45 2NNS Kd = 0.9 uM M25 C10 H14 N2 O3 S CC(=O)NCCc....
46 2GD8 ic50 = 379 nM PO1 C19 H28 N2 O7 S2 C[C@]12CC[....
47 4Q6E Kd = 0.667 uM KR5 C14 H18 N4 O3 S Cc1cc(n(n1....
48 1BNV Kd = 1.7 nM AL7 C14 H17 N3 O5 S3 CN[C@@H]1C....
49 4JSZ Ki = 5000 uM FB2 C6 H7 N O2 S c1ccc(cc1)....
50 1I9Q Kd = 3.9 nM IOF C14 H11 F3 N2 O3 S c1cc(ccc1C....
51 2Q1Q Ki = 7 nM OSP C10 H14 N2 O4 S2 c1cc(ccc1N....
52 3FFP Ki = 72.5 nM LC1 C10 H8 N4 O2 S2 c1cc2c(cc1....
53 1G0E - 4MZ C4 H6 N2 Cc1c[nH]cn....
54 3R17 Ki = 390 nM 5UM C12 H11 F N2 O3 S2 c1cc(sc1)C....
55 2OSF ic50 ~ 148 uM TH0 C6 H6 O2 S c1cc(c(cc1....
56 2HD6 Ki = 16 nM BOS C13 H12 N2 O3 S2 c1ccc(c(c1....
57 2QO8 Ki = 3.4 nM 3CC C17 H26 N2 O3 S CCCC(CCC)C....
58 1I91 ic50 = 1.15 nM INQ C17 H19 N3 O6 S3 c1cc(cc(c1....
59 1BN1 Kd = 0.46 nM AL5 C12 H14 N2 O4 S3 Cc1ccc(cc1....
60 1G48 Kd = 3.9 nM F6B C14 H12 F2 N2 O3 S c1cc(c(c(c....
61 1G45 Kd = 2.3 nM FSB C14 H13 F N2 O3 S c1ccc(c(c1....
62 1AM6 ic50 = 47 uM HAE C2 H5 N O2 CC(=O)NO
63 2NNO Kd = 0.4 uM M28 C9 H11 N O4 S c1cc(ccc1C....
64 1OKL Kd = 0.93 uM MNS C12 H14 N2 O2 S CN(C)c1ccc....
65 3CA2 - AMS C6 H7 Hg N2 O2 S c1cc(c(cc1....
66 3OY0 Ki = 10.1 nM OY0 C15 H24 N2 O3 S CCC[C@H](C....
67 2FOS Kd = 27 nM B17 C17 H23 Cu N3 O9 S c1cc(ccc1C....
68 2EZ7 Kd = 43.5 uM DHI C6 H10 N3 O2 c1c([nH+]c....
69 3MZC Ki = 226 nM S6I C12 H17 N3 O3 S c1cc(ccc1N....
70 3M2N - J74 C12 H12 Cl N5 O4 S c1cc(ccc1C....
71 3OYS Ki = 9 nM OYS C14 H14 N2 O3 S c1ccc(cc1)....
72 1IF7 Kd = 30 pM SBR C19 H21 N3 O3 S C[C@H](CNC....
73 3RYZ Kd = 2.4 nM RYZ C11 H9 F7 N2 O3 S c1cc(ccc1C....
74 4M2V - BZ1 C12 H21 N3 O5 S3 CCN[C@H]1C....
75 3DCW Ki < 1 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
76 3S8X Kd = 0.07 uM E59 C13 H13 N3 O4 S2 CC1=CC(=O)....
77 3C7P ic50 = 0.1 nM POF C24 H27 N3 O5 S C[C@]12CC[....
78 3K7K Kd ~ 8.86 nM KCS C H2 S3 C(=S)(S)S
79 3T83 Ki = 105 nM MG5 C15 H25 N O11 S CCC(=O)O[C....
80 3BL1 Ki = 2520 nM BL1 C16 H16 Cl N3 O3 S C[C@H]1Cc2....
81 3MHO Kd = 0.32 uM J43 C12 H11 Cl N4 O3 S2 CSc1nc(c(c....
82 4N16 ic50 = 0.22 mM CHD C24 H40 O5 C[C@H](CCC....
83 3DAZ Ki = 11.8 nM MZM C5 H9 N4 O3 S2 CC(=O)Nc1[....
84 4PQ7 Ki = 9.5 nM IL3 C11 H14 N2 O3 S CC#CCOc1cc....
85 3K2F Ki = 63 nM NKX C14 H20 N4 O12 S3 CCN([C@H]1....
86 2WEO Kd = 118 nM FBW C6 H6 F N O2 S c1cc(cc(c1....
87 1G54 Kd = 1.5 nM FFB C14 H9 F5 N2 O3 S c1cc(ccc1C....
88 3PO6 - DT9 C12 H18 N2 O4 S C[C@H]1c2c....
89 3V7X Ki = 2.7 nM D7A C17 H20 N2 O5 S COc1ccc(cc....
90 4JSS Ki = 500 uM BEW C5 H6 N O S c1cc[n+](c....
91 2Q38 Ki = 5950 nM LSA C7 H5 N O3 S c1ccc2c(c1....
92 3IBU Ki = 0.7 nM O48 C10 H23 N O3 S CCCCCCCCCC....
93 1BNT Kd = 0.16 nM AL2 C13 H14 N2 O6 S3 COc1ccc(cc....
94 3HS4 Ki = 10 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
95 4BF6 Ki = 4.5 nM X0Q C13 H9 N5 O2 S2 c1cc(cc(c1....
96 2HKK Ka = 96 M^-1 ALE C9 H13 N O3 CNC[C@@H](....
97 3DCS Ki = 11.4 nM MZM C5 H9 N4 O3 S2 CC(=O)Nc1[....
98 2NNG Kd = 4.4 uM ZYX C8 H12 N2 O2 S c1cc(ccc1C....
99 3RYV Kd = 86 nM RYV C9 H12 N2 O3 S CCNC(=O)c1....
100 2WEJ Kd = 839 nM FB2 C6 H7 N O2 S c1ccc(cc1)....
101 3F8E Ki = 59 nM TE1 C15 H20 O5 CC(C)C[C@@....
102 3MYQ Kd = 0.03 uM E27 C18 H13 Cl N4 O3 S2 c1ccc2c(c1....
103 3DD0 Ki < 1 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
104 3ML2 Ki = 9.1 nM SU0 C18 H16 N2 O6 S COc1ccc2c(....
105 4M2R Ki = 3.2 nM BZ1 C12 H21 N3 O5 S3 CCN[C@H]1C....
106 4JSA Ki = 11 uM FB2 C6 H7 N O2 S c1ccc(cc1)....
107 3CYU Kd = 60 nM 0CR C74 H74 N10 O18 S COc1cc2c3c....
108 4Q6D Kd = 0.0435 uM WW3 C12 H18 N4 O2 S c1cc(ccc1/....
109 3V5G Ki = 74 nM 0F3 C6 H9 N3 O4 S2 c1cc(ccc1N....
110 1EOU ic50 = 36 nM SMS C9 H15 N O10 S2 CC1(O[C@H]....
111 1BN4 Kd = 0.49 nM AL9 C12 H14 N2 O5 S3 COc1ccc(cc....
112 1IF4 - FBS C6 H6 F N O2 S c1cc(ccc1F....
113 1BNW Kd = 0.83 nM TPD C9 H10 N2 O4 S4 c1cc(sc1)C....
114 2EU3 - FF3 C3 H4 F2 N4 O2 S2 c1(nnc(s1)....
115 2QP6 Ki = 58.9 nM MB1 C6 H5 Cl N2 O4 S c1cc(c(cc1....
116 1G4O Kd = 5.6 nM BSB C14 H14 N2 O3 S c1ccc(cc1)....
117 4MDM Ki = 6.79 uM 26E C3 H5 B9 N2 O2 S B123B45B16....
118 3RZ8 Kd = 6.7 nM RZ8 C13 H20 N2 O3 S CCCCCCNC(=....
119 3KIG ic50 = 245 nM DA4 C8 H7 N O2 S C#Cc1cccc(....
120 3EFT Ki = 12 nM 3BS C16 H25 Cl N4 O3 S2 CC1(CC(CC(....
121 3EFI - TRP C11 H12 N2 O2 c1ccc2c(c1....
122 3N0N Ki = 50 nM P9B C13 H8 F5 N3 O3 S c1cc(ccc1N....
123 1CIN Ki = 1.88 nM MTS C9 H14 N2 O4 S3 C[C@H]1C[C....
124 2X7T Ki = 232 nM WZB C20 H30 N2 O6 S2 CCc1cc2c(c....
125 3T5Z Ki = 8.96 uM B09 C7 H9 N O3 S CONS(=O)(=....
126 4FIK - TH0 C6 H6 O2 S c1cc(c(cc1....
127 4E3D Ki = 5 mM GTQ C7 H6 O4 c1cc(c(cc1....
128 4MLX Kd = 0.65 mM TM7 C6 H6 O2 S CC1=CC(=S)....
129 2FMZ Ki = 35 nM DPN C9 H11 N O2 c1ccc(cc1)....
130 1G46 Kd = 1.6 nM F2B C14 H12 F2 N2 O3 S c1cc(c(c(c....
131 3IBL Ki = 14.6 nM O59 C8 H20 N2 O6 S2 C(CCCCOS(=....
132 3IEO Ki = 331 nM AMJ C13 H18 N2 O3 CC(=O)N[C@....
133 3F4X Ki = 138 nM KLT C14 H11 Cl N2 O4 S c1ccc2c(c1....
134 3T5U Ki = 5.47 uM A09 C6 H7 N O3 S c1ccc(cc1)....
135 1BNU Kd = 0.2 nM AL3 C11 H12 N2 O5 S4 c1cc(sc1)C....
136 1OKN Kd = 2.3 nM STB C12 H19 N3 O3 S2 c1cc(ccc1C....
137 1IF6 - FBU C6 H5 F2 N O2 S c1c(cc(cc1....
138 2O4Z Ki = 566 nM HSW H4 N2 O3 S NS(=O)(=O)....
139 3T84 Ki = 106 nM SG6 C8 H15 N O9 S CC(=O)O[C@....
140 3DBU Ki = 8.8 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
141 4MO8 Ki = 10.1 nM 2VQ C6 H11 N5 O4 S Cc1ncc(n1C....
142 2WD2 - MS5 C18 H22 N2 O5 S COc1cccc(c....
143 1CRA - TRI C2 H3 N3 c1[nH]cnn1
144 1I9P Kd = 3.9 nM IOE C14 H11 F3 N2 O3 S c1cc(ccc1C....
145 3N2P Ki = 15 nM AYX C13 H12 N4 O5 S c1cc(cc(c1....
146 3M40 Kd = 0.17 uM J45 C10 H8 Cl N5 O4 S c1cc(ccc1N....
147 2FOU Kd = 80 nM B22 C21 H22 Cu N4 O8 S c1cc(cc(c1....
148 4KNJ Kd = 11.1 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
149 1OKM - SAB C11 H17 N3 O3 S c1cc(ccc1C....
150 3RZ5 Kd = 13 nM RZ5 C12 H18 N2 O3 S CCCCCNC(=O....
151 3N4B Ki = 96 nM WWZ C13 H12 F N3 O3 S c1cc(ccc1N....
152 3M1K Ki = 4.1 uM BEW C5 H6 N O S c1cc[n+](c....
153 4BF1 Ki = 2.4 nM 9FK C16 H12 N4 O2 S2 c1ccc2c(c1....
154 1CIM Ki = 1.52 nM PTS C8 H12 N2 O4 S3 C[C@H]1C[C....
155 4MLT Ki = 1.4 mM TM4 C6 H6 O2 S CC1=C(C(=S....
156 3HKN Ki = 4.51 uM MFS C26 H37 N O19 S CC(=O)OC[C....
157 1BN3 Kd = 0.13 nM AL6 C13 H12 N2 O5 S3 COc1cccc(c....
158 2GEH Ki = 28 uM NHY C H4 N2 O2 C(=O)(N)NO
159 4E49 Ki = 7.7 uM RCO C6 H6 O2 c1cc(cc(c1....
160 4MDG Ki = 0.7 uM 25X C3 H5 B10 N2 O2 S B1234B567B....
161 3M3X Kd = 0.15 uM JS7 C13 H15 N5 O5 S COc1c(c(nc....
162 3B4F Ki = 7.2 nM TUO C15 H14 N4 O3 S c1ccc(cc1)....
163 4E3G Ki = 8 mM PHB C7 H6 O3 c1cc(ccc1C....
164 4M2U Ki = 9.1 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
165 4MDL Ki = 1.16 uM 25Y C3 H5 B10 N2 O2 S B1234B567B....
166 4R5B Ki = 185 nM 3J4 C10 H20 N2 O10 S2 C1CN(C[C@@....
167 3MNU Ki = 48 nM BON C12 H19 B N2 O4 S B1(OC(C(O1....
168 2ABE Ki = 113 uM HIS C6 H10 N3 O2 c1c([nH+]c....
169 4HEW - 2MZ C4 H6 N2 Cc1[nH]ccn....
170 3RYY Kd = 38 nM RYY C10 H14 N2 O3 S CCCNC(=O)c....
171 3SBI Kd = 0.017 uM E90 C12 H11 N3 O3 S2 c1cnc(nc1)....
172 1BNQ Kd = 0.32 nM AL4 C11 H19 N3 O5 S3 CCN[C@H]1C....
173 1XPZ Kd = 84 nM 4TZ C16 H14 N6 O3 S c1cc(ccc1C....
174 3RZ1 Kd = 1.8 nM RZ1 C12 H9 F9 N2 O3 S c1cc(ccc1C....
175 1YDB Kd = 5.8 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
176 2EU2 - 5DS C5 H11 N5 O2 S2 CN(C)c1nnc....
177 4CQ0 - SXS C7 H6 N2 O3 S c1cc2c(cc1....
178 1MOO - 4MZ C4 H6 N2 Cc1c[nH]cn....
179 2NNV Kd = 0.03 uM M29 C11 H15 N O4 S CCOC(=O)CC....
180 3DC3 Ki = 4.9 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
181 3MNA Ki = 41 nM DWH C12 H13 Cl N6 O4 S COC(=O)CNc....
182 4KV0 Ki = 12 nM MB7 C13 H14 N4 O5 S2 Cc1ccc(cc1....
183 1CNW Kd = 19 nM EG1 C15 H24 N4 O6 S c1cc(ccc1C....
184 1G1D Kd = 0.36 nM FSB C14 H13 F N2 O3 S c1ccc(c(c1....
185 4R5A Ki = 2 nM 3J4 C10 H20 N2 O10 S2 C1CN(C[C@@....
186 4LP6 - Q4I C68 H64 N12 O16 S CC(C)COc1c....
187 3N3J Ki = 3.3 nM WWV C16 H19 N3 O3 S CC(C)c1ccc....
188 3CAJ Ki = 8 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
189 2HNC Ki = 60 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
190 3NI5 Ki = 28 nM C1H C13 H15 N5 O9 S3 c1cc(cc(c1....
191 3S9T Kd = 0.22 uM E49 C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
192 3SBH Kd = 0.033 uM E65 C14 H15 N3 O3 S2 Cc1cc(nc(n....
193 4ILX Ki = 233 nM 1EZ C18 H24 N2 O3 S c1cc(ccc1N....
194 4QY3 Ki = 0.15 uM 3G1 C14 H12 O3 S c1ccc(cc1)....
195 3D9Z Ki = 2 nM D9Z C8 H6 Cl N3 O2 S2 c1ccc(c(c1....
196 3P4V Ki = 8 uM PMX C14 H14 Cl N O6 COC(=O)/C=....
197 4HEZ - 1MZ C4 H7 N2 Cn1cc[nH+]....
198 1G52 Kd = 0.29 nM F2B C14 H12 F2 N2 O3 S c1cc(c(c(c....
199 3IBI Ki = 2.6 nM BOW C8 H19 N O3 S CCCCCCCCOS....
200 2H4N Ki = 2 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
201 1I9O Kd = 3.8 nM IOC C14 H11 F3 N2 O3 S c1cc(ccc1C....
202 1YDD Kd = 86 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
203 2POV Ki = 75 nM I7B C6 H8 Cl N3 O4 S2 c1c(c(cc(c....
204 1G4J Kd = 2 nM FFB C14 H9 F5 N2 O3 S c1cc(ccc1C....
205 3D8W Ki = 7 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
206 2WEH Kd = 1125 nM FB1 C6 H6 Cl N O2 S c1ccc(c(c1....
207 1ZSB Kd = 250 mM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
208 3OYQ Ki = 10.3 nM OYQ C13 H20 N2 O3 S CC[C@H](C)....
209 3T85 Ki = 11.3 nM SG7 C10 H17 N O10 S CC(=O)O[C@....
210 3M67 Kd = 0.18 uM E36 C17 H14 Cl N3 O5 S2 c1cc(c(cc1....
211 1IF5 - FBT C6 H5 F2 N O2 S c1cc(c(c(c....
212 1I9M Kd = 3.3 nM INW C14 H12 F2 N2 O3 S c1cc(ccc1C....
213 2X7S Ki = 1660 nM WZC C19 H27 N O5 S C[C@]12CC[....
214 3IBN Ki = 24.5 nM O60 C10 H24 N2 O6 S2 C(CCCCCOS(....
215 4KAP - 1QV C7 H2 F4 N2 O2 S2 c12c(c(c(c....
216 2FMG - PHE C9 H11 N O2 c1ccc(cc1)....
217 1TTM Kd ~ 45 nM 667 C14 H15 N O5 S c1cc2c(cc1....
218 3MHM Kd = 0.1 uM J75 C18 H18 N6 O4 S c1ccc(cc1)....
219 2POW Ki = 63 nM I7C C7 H8 F3 N3 O4 S2 c1c(c(cc(c....
220 1AVN Kd = 0.125 mM HSM C5 H9 N3 c1c(nc[nH]....
221 1I90 ic50 = 1.28 nM INM C10 H15 N3 O5 S3 COCCC[N@]1....
222 1LUG - SUA C13 H14 N2 O3 S3 c1cc(ccc1N....
223 4E4A Ki = 9 mM JKE C7 H6 O2 S c1ccc(c(c1....
224 4IWZ Ki = 51 nM 1GO C8 H8 N4 O3 S3 c1cc(sc1)C....
225 1ZE8 Ki = 21 nM PIU C16 H21 N2 O2 S Cc1cc([n+]....
226 4E3H Ki = 90 nM HQE C6 H6 O2 c1cc(ccc1O....
227 1I8Z ic50 = 1.27 nM INL C18 H21 N3 O6 S3 COc1cccc(c....
228 1BNN Kd = 0.1 nM AL1 C13 H14 N2 O5 S3 COc1cccc(c....
229 1XQ0 Kd = 454 nM 4TR C16 H13 Br N6 O3 S c1cc(ccc1C....
230 2Q1B Ki = 5950 nM LSA C7 H5 N O3 S c1ccc2c(c1....
231 3BET ic50 = 1.5 uM CTF C21 H28 N2 O4 S C[C@]12CC[....
232 2F14 Ki = 45 nM FL1 C29 H23 N3 O7 S2 c1cc(ccc1C....
233 3R16 Ki = 50 nM 5UN C12 H12 N2 O3 S2 c1cc(sc1)C....
234 1CIL Ki = 0.372 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
235 4R59 Ki = 11 nM 3J3 C11 H22 N2 O10 S2 C1CN(CCC1O....
236 3MHI Kd = 0.2 uM J90 C11 H11 N5 O5 S c1cc(ccc1C....
237 3DCC Ki = 1.1 nM D9Z C8 H6 Cl N3 O2 S2 c1ccc(c(c1....
238 4KNI Kd = 16.7 nM E1E C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
239 1YDA Kd = 280 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
240 3IGP ic50 = 94.5 nM DT7 C11 H16 N2 O4 S COc1cc2c(c....
241 3RYJ Kd = 16 nM RYJ C9 H9 F3 N2 O3 S c1cc(ccc1C....
242 1CNX Kd = 43 nM EG2 C13 H21 N3 O5 S c1cc(ccc1C....
243 2FOQ Kd = 235 nM B15 C20 H21 Cu N3 O7 S c1cc(ccc1C....
244 4BCW - TU0 C8 H7 Br O4 S c1cc(c(cc1....
245 3RYX Kd = 7.3 nM RYX C10 H9 F5 N2 O3 S c1cc(ccc1C....
246 1IF9 - SBB C19 H21 N3 O3 S CC[C@H](CN....
247 4COQ - SAN C6 H8 N2 O2 S c1cc(ccc1N....
248 4UOV - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
249 2NMX Kd = 2.7 uM M25 C10 H14 N2 O3 S CC(=O)NCCc....
250 1CZM - AAS C8 H10 Hg N2 O4 S CC(=O)O[Hg....
251 1BZM - MZM C5 H9 N4 O3 S2 CC(=O)Nc1[....
252 2NN1 Kd = 1.5 uM M28 C9 H11 N O4 S c1cc(ccc1C....
253 2FW4 Kd = 30 nM HIS C6 H10 N3 O2 c1c([nH+]c....
254 3LXE Ki = 250 nM TOR C12 H21 N O8 S CC1(O[C@@H....
255 2FOY Kd = 120 nM B30 C13 H15 Cu N3 O7 S c1cc(ccc1C....
256 2IT4 Ki = 24.1 mM PPF C H3 O5 P C(=O)(O)P(....
257 2NN7 Kd = 0.3 uM M29 C11 H15 N O4 S CCOC(=O)CC....
258 1AZM - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
259 3CZV Ki = 16 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
260 4HU1 Kd = 29 nM V13 C8 H7 F4 N O5 S2 C(CS(=O)(=....
261 4KNN Kd = 16.7 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
262 4KNM Kd = 10 nM E1E C14 H14 Cl N3 O3 S2 Cc1cc(nc(n....
263 4HT2 Kd = 290 nM V50 C12 H9 F4 N3 O2 S2 Cc1cc(nc(n....
264 4KP8 Kd = 3330 nM E1G C12 H11 N3 O3 S2 c1cc(cc(c1....
265 4KP5 Kd = 833 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
266 1JD0 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
267 4LU3 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
268 3IAI - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
269 1FLJ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
270 1DMY - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
271 4G7A - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
272 3ML5 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: F6B; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 F6B 1 1
2 IOE 0.685185 1
3 FFB 0.62963 0.981818
4 F2B 0.603448 1
5 FSB 0.596491 1
6 INW 0.586207 1
7 IOA 0.566667 1
8 IOC 0.559322 1
9 IOF 0.542373 1
10 INV 0.534483 0.962963
11 BSB 0.526316 0.888889
12 RYV 0.5 0.821429
13 RYY 0.5 0.766667
14 SBW 0.492063 0.786885
15 RYJ 0.490909 0.907407
16 SAB 0.473684 0.754098
17 RZ0 0.473684 0.730159
18 RYZ 0.466667 0.890909
19 RYX 0.465517 0.907407
20 RZ5 0.457627 0.69697
21 RZ8 0.442623 0.686567
22 EG2 0.4375 0.666667
23 STB 0.435484 0.69697
24 RZ1 0.428571 0.890909
25 EG1 0.424242 0.647887
26 RZ7 0.415385 0.890909
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 1IF7; Ligand: SBR; Similar sites found: 51
This union binding pocket (no: 1) in the query (biounit: 1if7.bio1) has 84 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1IF7 SBR 2.355e-29 1
2 2FW4 HIS 7.643e-10 0.39375
3 4KNM E1E 2.387e-11 0.36483
4 3FW3 ETS 1.262e-10 0.35837
5 4HT2 V50 4.695e-11 0.35542
6 1FM4 DXC 0.03299 0.29606
7 3ML5 AZM 3.529e-10 0.29171
8 4G7A AZM 5.569e-10 0.29127
9 1T27 PCW 0.0385 0.28725
10 3IAI AZM 3.049e-09 0.287
11 4LU3 AZM 3.522e-09 0.28597
12 1DMY AZM 1.545e-08 0.28354
13 4ANW O92 0.03402 0.27861
14 4IE6 UN9 0.01482 0.27596
15 4IPH 1FJ 0.02458 0.27326
16 4JZU GCP 0.02498 0.26854
17 3OV6 MK0 0.04961 0.26764
18 4ASK K0I 0.03513 0.26757
19 3C0I 3AM 0.02037 0.26458
20 4LBK GAL 0.01092 0.26376
21 1U0A BGC 0.03891 0.26116
22 2ZHL NAG 0.04591 0.26089
23 3ZXE PGZ 0.003559 0.26083
24 1YP6 PRZ 0.03008 0.25604
25 4IAW LIZ 0.02305 0.25596
26 3ACL 3F1 0.02515 0.25553
27 2AGC DAO 0.03767 0.25496
28 2Y64 XYP 0.02356 0.25417
29 3PE2 E1B 0.0406 0.25359
30 2P2H 994 0.01722 0.25287
31 3AJH BL3 0.0231 0.25248
32 2H8H H8H 0.04756 0.25244
33 3OCP CMP 0.02967 0.25178
34 3SHR CMP 0.04165 0.24738
35 2P7Q GG6 0.04881 0.24541
36 4KU7 PCG 0.04704 0.24489
37 3OYW TDG 0.01245 0.24463
38 1GUI BGC 0.01018 0.24392
39 2ZEY BMA 0.00662 0.24078
40 4BMB LAT 0.02566 0.24075
41 2ZEY MAN 0.005246 0.24034
42 2ZL7 FUC 0.005877 0.23794
43 3PUR 2HG 0.04001 0.23636
44 3AGY PRO 0.01454 0.23567
45 3AJ4 SEP 0.04646 0.23234
46 3VV1 GAL 0.004502 0.2312
47 2G30 ALA 0.01436 0.23061
48 1OD3 BGC 0.002716 0.22958
49 4L4J NAG 0.03738 0.22669
50 3F5A SIA 0.03884 0.22267
51 1L5Y BEF 0.02566 0.22213
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