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Receptor
PDB id Resolution Class Description Source Keywords
4WW8 1.42 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE ISOZYME XII WI PROPYLTHIOBENZENESULFONAMIDE HOMO SAPIENS DRUG DESIGN CARBONIC ANHYDRASE BENZENESULFONAMIDE METAL-BLYASE-LYASE INHIBITOR COMPLE LYASE
Ref.: INTRINSIC THERMODYNAMICS OF 4-SUBSTITUTED-2,3,5,6-TETRAFLUOROBENZENESULFONAMIDE TO CARBONIC ANHYDRASES BY ISOTHERMAL TITRATION CALO BIOPHYS.CHEM. V. 205 51 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO D:302;
C:302;
B:302;
B:305;
B:306;
B:307;
A:304;
C:303;
A:303;
A:302;
D:303;
B:303;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
VD9 C:304;
D:304;
A:305;
B:308;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.067 nM
231.335 C9 H13 N O2 S2 CCCSc...
ZN A:301;
B:301;
D:301;
C:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WW8 1.42 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE ISOZYME XII WI PROPYLTHIOBENZENESULFONAMIDE HOMO SAPIENS DRUG DESIGN CARBONIC ANHYDRASE BENZENESULFONAMIDE METAL-BLYASE-LYASE INHIBITOR COMPLE LYASE
Ref.: INTRINSIC THERMODYNAMICS OF 4-SUBSTITUTED-2,3,5,6-TETRAFLUOROBENZENESULFONAMIDE TO CARBONIC ANHYDRASES BY ISOTHERMAL TITRATION CALO BIOPHYS.CHEM. V. 205 51 2015
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4QJ0 Kd = 48 nM WWX C22 H21 F3 N2 O6 S2 c1ccc(cc1)....
2 4QJO Kd = 40 nM V1F C21 H19 F3 N2 O4 S2 c1ccc(cc1)....
3 4KP8 Kd = 3330 nM E1G C12 H11 N3 O3 S2 c1cc(cc(c1....
4 4KP5 Kd = 833 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
5 1JD0 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
6 4QJW Kd = 16 nM WWO C15 H15 F3 N2 O5 S2 c1ccc(cc1)....
7 4HT2 Kd = 290 nM V50 C12 H9 F4 N3 O2 S2 Cc1cc(nc(n....
8 5MSB Kd = 35 nM V13 C8 H7 F4 N O5 S2 C(CS(=O)(=....
9 4WW8 Kd = 0.067 nM VD9 C9 H13 N O2 S2 CCCSc1ccc(....
10 4Q0L Kd < 10 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4QJ0 Kd = 48 nM WWX C22 H21 F3 N2 O6 S2 c1ccc(cc1)....
2 4QJO Kd = 40 nM V1F C21 H19 F3 N2 O4 S2 c1ccc(cc1)....
3 4KP8 Kd = 3330 nM E1G C12 H11 N3 O3 S2 c1cc(cc(c1....
4 4KP5 Kd = 833 nM E1F C12 H10 Cl N3 O3 S2 c1cnc(nc1)....
5 1JD0 - AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
6 4QJW Kd = 16 nM WWO C15 H15 F3 N2 O5 S2 c1ccc(cc1)....
7 4HT2 Kd = 290 nM V50 C12 H9 F4 N3 O2 S2 Cc1cc(nc(n....
8 5MSB Kd = 35 nM V13 C8 H7 F4 N O5 S2 C(CS(=O)(=....
9 4WW8 Kd = 0.067 nM VD9 C9 H13 N O2 S2 CCCSc1ccc(....
10 4Q0L Kd < 10 nM V14 C16 H23 F3 N2 O5 S2 C1CCCC(CCC....
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: VD9; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 VD9 1 1
2 3UF 0.631579 0.77551
3 F6W 0.543478 0.883721
4 4JE 0.414634 0.97561
5 4JC 0.410256 0.926829
6 3W8 0.404762 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WW8; Ligand: VD9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4ww8.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WW8; Ligand: VD9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ww8.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4WW8; Ligand: VD9; Similar sites found with APoc: 226
This union binding pocket(no: 3) in the query (biounit: 4ww8.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2VWT PYR None
2 1NKI PPF None
3 4K7O EKZ None
4 5AVF TAU 0.77821
5 4MNS 2AX 1.25786
6 1TD2 PXL 1.52091
7 4IE6 UN9 1.52091
8 3RGA LSB 1.52091
9 1FDJ 2FP 1.90114
10 4MA6 28E 1.91083
11 2XOC ADP 1.91571
12 4XBA GMP 2
13 4XBA 5GP 2
14 5ML3 DL3 2.01342
15 1QKQ MAN 2.11268
16 5NLD LBT 2.15827
17 1IS3 LAT 2.22222
18 5DG2 GAL GLC 2.22222
19 4LIT AKG 2.28137
20 3ZJX BOG 2.28137
21 4RDL FUC GAL NDG FUC 2.28137
22 3H55 GLA 2.28137
23 4INI AMP 2.30769
24 3WSG CIT 2.38095
25 3V78 ET 2.40385
26 4K55 H6P 2.41935
27 3AJH BL3 2.41935
28 2F67 12B 2.48447
29 2F62 12M 2.48447
30 4QA8 PJZ 2.62009
31 1I82 BGC BGC 2.6455
32 3ZGJ RMN 2.6616
33 5XLS URA 2.6616
34 6CLV 6MB 2.6616
35 3U6W KIV 2.6616
36 1SR9 KIV 2.6616
37 3O2K DST 2.6616
38 3PUR 2HG 2.6616
39 2WEI VGG 2.6616
40 3SLS 77D 2.6616
41 4BXF AKG 2.6616
42 5XH2 NPO 2.67176
43 3AJ4 SEP 2.67857
44 5ISY NAD 2.7027
45 5C8W PCG 2.7972
46 2I6U NVA 2.9316
47 2PTM CMP 3.0303
48 4KYS VIB 3.04183
49 4C91 REL 3.04183
50 2ZL7 FUC GAL NGA 3.04183
51 6B9R 2HE 3.04183
52 3VSV XYP 3.04183
53 2E40 LGC 3.04183
54 1YKD CMP 3.04183
55 4POS NAG SIA GAL 3.04183
56 6FWH 5LD 3.04569
57 1DTL BEP 3.10559
58 1GT4 UNA 3.14465
59 5T7I LAT NAG GAL 3.22581
60 5VE5 GSH 3.42205
61 4P7X AKG 3.42205
62 4P7X YCP 3.42205
63 6E08 NAP 3.42205
64 4M26 AKG 3.42205
65 3NV3 GAL NAG MAN 3.62319
66 4FGC PQ0 3.63636
67 1J3R 6PG 3.68421
68 5HZ9 5M8 3.7037
69 3KFF ZBT 3.7037
70 3KFF XBT 3.7037
71 3VV1 GAL FUC 3.75
72 2P7Q GG6 3.7594
73 2D6M LBT 3.77358
74 1K12 FUC 3.79747
75 1OJJ GLC GAL 3.80228
76 1OJK GLC BGC 3.80228
77 2HFK E4H 3.80228
78 3PDT ADP 3.80228
79 4ZS4 ATP 3.80228
80 4GLW NMN 3.80228
81 3BRN SRO 3.82166
82 5XEG AKG 3.8961
83 3WG3 A2G GAL NAG FUC 3.93258
84 6BFH KAN 3.93258
85 6F5U CQN 4.16667
86 5A7V MAN 4.18251
87 1X0P FAD 4.1958
88 3DUV KDO 4.19847
89 2GC0 PAN 4.25532
90 3OCP CMP 4.31655
91 4XMF HSM 4.34783
92 1WW5 SGA BGC 4.375
93 1C1L GAL BGC 4.37956
94 2QX0 PH2 4.40252
95 3E85 BSU 4.43038
96 3OF1 CMP 4.47154
97 5JSP DQY 4.47761
98 5EXK 5AD 4.53172
99 4KBA 1QM 4.53172
100 3SHR CMP 4.56274
101 4BTV RB3 4.56274
102 1WRA PC 4.56274
103 1UZ4 IFL 4.56274
104 2WA4 069 4.56274
105 1EWF PC1 4.56274
106 6FOF LAT 4.59184
107 4QM9 CYS 4.62428
108 2CM4 RCL 4.66667
109 6CAY ERG 4.73373
110 2AGC DAO 4.93827
111 3JU6 ANP 4.94297
112 5N0L ILE 5.03145
113 3FSY SCA 5.12048
114 4YLZ LAT NAG GAL 5.22876
115 2I74 MAN MAN MAN MAN 5.29101
116 2AK3 AMP 5.30973
117 3I8T LBT 5.32319
118 5W0N UPU 5.32319
119 4CCN OGA 5.32319
120 2WDA L42 5.32319
121 4CCK OGA 5.32319
122 5DBX ANP 5.32319
123 4MZU TYD 5.32319
124 1Q79 3AT 5.32319
125 4ZU4 4TG 5.40541
126 2IUW AKG 5.46218
127 3PG7 PTY 5.46875
128 2AG4 LP3 5.4878
129 2AG4 OLA 5.4878
130 5HRA DAS 5.53191
131 4I9B 1KA 5.70342
132 6F5W KG1 5.70342
133 2YG2 S1P 5.81395
134 4CS9 AMP 5.82011
135 3PNA CMP 5.84416
136 2GQR ADP 5.90717
137 2GQS ADP 5.90717
138 1M6P M6P 5.92105
139 4RM0 FUC NDG GAL 6.08365
140 4FFG 0U8 6.08365
141 4FFG LBS 6.08365
142 6D61 4AA 6.15385
143 2YMZ LAT 6.15385
144 1DZK PRZ 6.36943
145 4RYV ZEA 6.45161
146 5OO5 UUA 6.45161
147 4H2X G5A 6.46388
148 4H2W 5GP 6.46388
149 2Z5Y HRM 6.46388
150 4H2W AMP 6.46388
151 6A63 LAT 6.52174
152 4KU7 PCG 6.53595
153 4WH9 3M8 6.55738
154 3ZXE PGZ 6.76692
155 5X7Q GLC GLC GLC GLC GLC 6.84411
156 5X7Q GLC GLC GLC GLC 6.84411
157 4LED XXR 6.84411
158 1OFZ FUC 6.84411
159 4IAW LIZ 6.91489
160 3SCH TB6 7.07071
161 4Y24 TD2 7.14286
162 5GLT BGC GAL NAG GAL 7.22433
163 4D52 GXL 7.22433
164 4D52 GIV 7.22433
165 4P25 FUC GAL NAG FUC 7.22433
166 3FW9 SLX 7.22433
167 3G5N PB2 7.22433
168 2VQ5 HBA 7.46269
169 4UMA GZ3 7.60456
170 2P0D I3P 7.75194
171 5EZU MYR 7.86517
172 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 7.89474
173 4CNO 9PY 7.93651
174 4JH6 FCN 7.97101
175 3M3E GAL A2G NPO 8.07453
176 4L4J NAG NAG BMA MAN NAG 8.1448
177 1W6P NDG GAL 8.20895
178 3OYW TDG 8.20895
179 2QL9 CIT 8.24742
180 4WOE ADP 8.36502
181 1ULE GLA GAL NAG 8.66667
182 3WV6 GAL BGC 8.74525
183 3WV6 GAL GLC 8.74525
184 2OVW CBI 8.74525
185 3H22 B53 8.75421
186 4QXB OGA 8.82353
187 5FPX GLY SER SER HIS HIS HIS HIS HIS 8.84956
188 2V73 SIA 8.90052
189 3T0W DIW 8.94309
190 4IMO PWZ 9.09091
191 4LA7 A1O 9.12547
192 4R5Z PMP 9.26431
193 2WQ4 SFU 9.61539
194 1QFT HSM 9.71429
195 5GNX BGC 9.88593
196 6E8I PTR 10.0592
197 4NPT 017 10.101
198 5H9P TD2 10.1266
199 4D81 ADP 10.2662
200 5DXT 5H5 10.2662
201 5FI4 5XV 10.2662
202 5NFB 8VT 10.7955
203 1C5C TK4 11.1628
204 5NCB JZ3 11.4068
205 4WVW SLT 11.8056
206 4WVO 3UZ 12.1547
207 5Y02 HBX 13.0841
208 1NBU PH2 13.4454
209 5H9Q TD2 14.8387
210 1A78 TDG 14.9254
211 3MYZ TFX 15
212 3LEK BCW 15.0327
213 4C01 QY9 15.5894
214 2OVD DAO 15.9341
215 5AIG VPR 16.8
216 4M1U A2G MBG 17.1429
217 1UW1 ADP 17.5
218 3SAO NKN 17.5
219 5W97 CHD 17.8571
220 5ZCO CHD 17.8571
221 5KEW 6SB 19.1489
222 1HSL HIS 21.8487
223 4CCO OGA 25
224 1Y2F WAI 26.6187
225 4Y3O OGA 36.3636
226 4TWL ASC 43.9024
Pocket No.: 4; Query (leader) PDB : 4WW8; Ligand: VD9; Similar sites found with APoc: 41
This union binding pocket(no: 4) in the query (biounit: 4ww8.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1C9H RAP None
2 4J25 OGA 2.18341
3 6EXF LYS 2.28137
4 1OI6 TMP 2.43902
5 1ZM1 BGC BGC BGC 2.48963
6 3W6X HZP 2.62009
7 5D3X 4IP 2.99401
8 5UQD AKG 3.04183
9 6F6D AKG 3.04183
10 6GNO XDI 3.7037
11 5J75 6GQ 3.80228
12 3THR C2F 3.80228
13 1QPR PHT 3.80228
14 2ZBL BMA 3.80228
15 6B8O PSF 4.18251
16 2PNZ UDP 4.41767
17 3AYS CT3 4.52128
18 3AVR OGA 4.56274
19 5EPQ OLA 5.4878
20 5HSS 650 5.70342
21 1W31 SHO 5.70342
22 3ZDS HMQ 6.08365
23 1JJ7 ADP 6.15385
24 3X27 TRP 6.46388
25 5CX6 CDP 6.46388
26 2AXR ABL 7.22433
27 4D4U FUC NDG GAL FUC 7.22433
28 1SLT NDG GAL 7.46269
29 1ZZ7 S0H 7.57576
30 1GZW GAL BGC 8.20895
31 3WUD GLC GAL 9.55882
32 3ACT BGC 9.88593
33 5VNF VAL THR SER VAL VAL 10.1911
34 4V15 PLP 10.2662
35 5LUN OGA 12.5475
36 5TPV TYD 13.0719
37 1EX7 5GP 13.9785
38 2GNK ATP 14.2857
39 1KJ1 MAN 15.5963
40 6DWI HD4 16.309
41 3SAO DBH 17.5
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