-->
Receptor
PDB id Resolution Class Description Source Keywords
4QMU 1.55 Å EC: 2.-.-.- MST3 IN COMPLEX WITH JNJ-7706621, 4-({5-AMINO-1-[(2,6-DIFLUO CARBONYL]-1H-1,2,4-TRIAZOL-3-YL}AMINO)BENZENESULFONAMIDE HOMO SAPIENS PROTEIN KINASE MST3 STK24 STERILE 20-LIKE KINASE ATP-BINNUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINE-TRANSFTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF DIVERSE SMALL-MOLECULE INHIBITORS OF M STERILE20-LIKE KINASE 3 (MST3). CHEMMEDCHEM V. 11 1137 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SKE A:401;
Valid;
none;
ic50 = 1.3 uM
394.356 C15 H12 F2 N6 O3 S c1cc(...
MG A:402;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
DMS A:403;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QMN 2.09 Å EC: 2.-.-.- MST3 IN COMPLEX WITH BOSUTINIB HOMO SAPIENS PROTEIN KINASE MST3 STK24 STERILE 20-LIKE KINASE ATP-BINNUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINE-TRANSFTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF DIVERSE SMALL-MOLECULE INHIBITORS OF M STERILE20-LIKE KINASE 3 (MST3). CHEMMEDCHEM V. 11 1137 2016
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 4QMP ic50 = 0.014 uM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
2 4U8Z - 3FE C17 H15 N5 O c1cc(cc(c1....
3 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
4 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
5 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
6 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
7 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
8 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
9 4QNA ic50 = 0.023 uM X11 C9 H9 N5 O c1ccc(c(c1....
10 4QMO ic50 = 0.019 uM 34L C13 H8 N4 O S c1cc2c(c3c....
11 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
12 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
15 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
16 4QMY ic50 = 0.004 uM STU C28 H26 N4 O3 C[C@@]12[C....
17 3A7J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 4W8D - 3JA C14 H16 N6 O Cn1cc(cn1)....
19 4QMN ic50 = 0.003 uM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
20 4QMS ic50 = 7.4 uM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
21 4QMV ic50 = 0.023 uM 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
22 3A7I - ADE C5 H5 N5 c1[nH]c2c(....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 4QMP ic50 = 0.014 uM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
2 4U8Z - 3FE C17 H15 N5 O c1cc(cc(c1....
3 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
4 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
5 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
6 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
7 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
8 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
9 4QNA ic50 = 0.023 uM X11 C9 H9 N5 O c1ccc(c(c1....
10 4QMO ic50 = 0.019 uM 34L C13 H8 N4 O S c1cc2c(c3c....
11 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
12 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
15 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
16 4QMY ic50 = 0.004 uM STU C28 H26 N4 O3 C[C@@]12[C....
17 3A7J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 4W8D - 3JA C14 H16 N6 O Cn1cc(cn1)....
19 4QMN ic50 = 0.003 uM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
20 4QMS ic50 = 7.4 uM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
21 4QMV ic50 = 0.023 uM 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
22 3A7I - ADE C5 H5 N5 c1[nH]c2c(....
23 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
50% Homology Family (199)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 2YM8 ic50 = 0.013 uM YM8 C19 H19 Cl N6 O C[C@H](CN(....
2 5OPU ic50 = 0.1237 uM A3K C15 H12 N4 Cc1cccc(c1....
3 5OP4 ic50 = 0.4476 uM A0T C19 H21 F4 N5 O3 CCNc1c(cnc....
4 2CGW ic50 = 17.3 uM 3C3 C9 H15 N9 O2 CCCn1c(nc(....
5 3F9N ic50 = 1.3 uM 38M C29 H35 Cl N4 O2 S CCCC[C@@H]....
6 4JIK ic50 = 0.039 uM 1KO C18 H19 Cl N6 O c1cc(ccc1c....
7 4QYH ic50 = 0.0013 uM 3DX C22 H20 N6 CN1CCN(CC1....
8 2BRB Ki = 13.7 uM PFQ C20 H17 N3 O2 c1ccc(cc1)....
9 3PA3 ic50 = 1 nM C70 C18 H18 Cl N5 O S c1cc(ccc1c....
10 5OQ6 ic50 = 0.0828 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
11 6FCF ic50 = 0.006 uM D58 C20 H22 N4 O S C[C@@H]1[C....
12 2YER ic50 = 0.02 uM TQ1 C15 H12 N4 O2 c1cc([nH]c....
13 2E9O ic50 = 20 nM A58 C25 H27 N3 O2 CC1CCC(CC1....
14 5OPB ic50 = 0.0577 uM A1N C21 H25 N5 O2 C[C@@H]1CN....
15 2WMQ - ZYQ C9 H11 N3 O2 S CC(=O)Nc1n....
16 2BRO ic50 = 1.4 uM DF2 C21 H20 N4 O2 c1ccc(cc1)....
17 2QHN ic50 = 980 nM 582 C13 H13 N3 O CCN1c2cccc....
18 4RVM ic50 = 1 nM 3X7 C23 H21 N5 c1cc(ccc1C....
19 5DLS ic50 = 4.4 nM 5CV C31 H34 N6 O3 CC(C)(CN(C....
20 3TKI ic50 = 0.05 nM S25 C20 H23 N7 O2 S c1cnc(cc1N....
21 2YM5 ic50 = 0.43 uM YM5 C18 H21 N5 O2 c1cc(cc(c1....
22 4HYH ic50 = 1 nM 1AM C22 H22 N6 O3 S COc1ccc2c(....
23 5OPV ic50 = 0.1203 uM A3H C19 H16 N6 Cc1cccc(c1....
24 5OOT ic50 = 0.0681 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
25 1NVS Ki = 15 nM UCM C24 H15 N3 O3 c1ccc2c(c1....
26 2YDK ic50 = 0.007 uM YDK C17 H20 N4 O2 S c1ccc(cc1)....
27 3OT3 ic50 = 0.005 uM 22K C16 H20 Br N7 Cn1cc(cn1)....
28 2HXQ ic50 = 144 nM 373 C24 H26 N4 O c1ccc2c(c1....
29 2QHM ic50 = 660 nM 7CS C16 H19 N3 O2 CN1[C@H]2C....
30 2BRH ic50 = 22 uM DFW C20 H15 N3 O3 c1ccc(cc1)....
31 2R0U ic50 = 1 nM M54 C25 H22 N4 O2 c1cc(cc(c1....
32 1NVR Ki = 7.8 nM STU C28 H26 N4 O3 C[C@@]12[C....
33 3OT8 ic50 = 0.009 uM MI5 C19 H22 N8 S Cc1cc(sn1)....
34 2YM4 ic50 = 1.5 uM 4YM C21 H22 N6 O3 CCOC(=O)c1....
35 4HYI ic50 = 2 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
36 4RVL ic50 = 41.7 nM 3XL C17 H10 N4 O c1ccc(c(c1....
37 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
38 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
39 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
40 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
41 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
42 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
43 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
44 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
45 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
46 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
47 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
48 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
49 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
50 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
51 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
52 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
53 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
54 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
55 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
56 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
57 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
58 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
59 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
60 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
61 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
62 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
63 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
64 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
65 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
66 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
67 5LI9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
68 3A8W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
69 2F2U - M77 C14 H17 N3 O2 S c1cc2cnccc....
70 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
71 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
72 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
73 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
74 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
75 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
76 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
77 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
78 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
79 3BWJ ic50 = 2.6 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
80 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
81 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
82 1SZM ic50 = 6.35 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
83 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
84 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
85 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
86 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
87 5ORY ic50 = 407 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
88 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
89 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
90 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
92 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
94 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
95 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
96 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
97 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
98 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
99 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
100 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
101 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
102 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
103 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
104 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
105 2HY0 ic50 = 0.65 nM 306 C26 H25 N5 O c1cc2c(cc1....
106 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
107 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
108 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
109 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
110 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
111 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
112 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
113 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
115 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
116 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
117 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
118 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
119 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
120 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
121 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
122 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
123 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
124 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
125 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
126 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
127 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
128 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
129 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
130 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
131 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
132 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
133 2R5T - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
134 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
135 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
136 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
137 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
138 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
139 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
140 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
141 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
142 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
143 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
144 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
145 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
146 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
147 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
148 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
149 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
150 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
151 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
152 1U5R - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
153 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
154 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
155 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
156 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
157 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
158 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
159 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
160 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
161 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
162 6CCY ic50 = 0.003 uM EX4 C29 H33 F4 N7 O C[C@@H]1CC....
163 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
164 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
165 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
166 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
167 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
168 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
169 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
170 5DH3 ic50 = 38.1 nM 5BS C17 H16 N6 O3 S2 CN1c2ccsc2....
171 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
172 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
173 3V8S ic50 = 0.65 uM 0HD C16 H16 N4 O c1ccc(cc1)....
174 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
175 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
176 6CQF ic50 = 0.0045 uM F97 C21 H26 F2 N8 CC(C)n1c2c....
177 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
178 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
179 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
180 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
181 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
182 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
183 3FY0 ic50 = 1090 nM DW1 C23 H13 N3 O4 Ru C1=CC(C=C1....
184 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
185 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
186 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
187 4OBP ic50 = 0.017 uM 2QU C12 H8 F N5 c1cc(nc2c1....
188 6C0T ic50 = 43 nM EE4 C30 H30 F N5 O5 CCCOc1ccc(....
189 6BXI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
190 3DV3 - MEK C18 H18 F3 I N2 O5 c1cc(c(cc1....
191 3EQD - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
192 5F9E ic50 = 0.46 nM 5VS C23 H21 N5 O2 CC1(NC(=O)....
193 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
194 5DBX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
195 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
196 4USF - 6UI C19 H15 N3 O COc1ccc2cc....
197 2J51 - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
198 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
199 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SKE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SKE 1 1
2 DKI 0.6 0.9
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QMN; Ligand: DB8; Similar sites found with APoc: 539
This union binding pocket(no: 1) in the query (biounit: 4qmn.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1UYY BGC BGC None
2 1P6O HPY None
3 6GBV FMN None
4 4DD8 BAT 1.44231
5 1AUX AGS 1.6129
6 2QK4 ATP 1.6129
7 3ETH ATP 1.6129
8 2YRX AMP 1.6129
9 3B6R ADP 1.6129
10 3B6R CRN 1.6129
11 2V58 LZJ 1.6129
12 1I7L ATP 1.61812
13 5DEQ ARA 1.75439
14 1TZD ADP 1.81818
15 5TKJ ALA VAL GLY ILE GLY ALA VAL PHE 1.82648
16 3GQK ATP 1.84049
17 1W2D ADP 1.88679
18 1W2D 4IP 1.88679
19 5J75 6GQ 1.89394
20 1SDW IYT 1.93548
21 1F9V ADP 1.93548
22 3ORQ ADP 1.93548
23 3SUC ATP 1.93548
24 1E4E ADP 1.93548
25 1A5Z FBP 1.93548
26 2VD9 EPC 1.93548
27 2VD9 IN5 1.93548
28 3KFF ZBT 1.93548
29 3KFF XBT 1.93548
30 2WKQ FMN 1.93548
31 3WV6 GAL GLC 2.02703
32 4ZGP ADP 2.04778
33 5V1B 8UY 2.08333
34 5GLT BGC GAL NAG GAL 2.11268
35 4MLO PAM 2.17391
36 3X01 AMP 2.25806
37 3PN1 IVH 2.25806
38 2YBP 2HG 2.25806
39 2OS2 OGA 2.25806
40 2Q8E OGA 2.25806
41 3W5N RAM 2.25806
42 3OPT AKG 2.25806
43 1F52 ADP 2.25806
44 1FBL HTA 2.25806
45 1VRP ADP 2.25806
46 1DKU AP2 2.25806
47 1VRP IOM 2.25806
48 1CKM GTP 2.25806
49 6CC0 EWM 2.53165
50 4OCV ANP 2.58065
51 5H9Q TD2 2.58065
52 4KYS VIB 2.58065
53 3JQ3 ADP 2.58065
54 2FB3 MET 2.58065
55 2PYW ADP 2.58065
56 4X3R 686 2.58065
57 4C2C ALA ALA ALA 2.58065
58 5C1P ADP 2.61438
59 3SJK LYS PRO VAL LEU ARG THR ALA 2.63158
60 4WUJ FMN 2.72109
61 4M6T SAM 2.73224
62 1JBU BEN 2.75591
63 3RGA LSB 2.82686
64 2IF8 ADP 2.90323
65 3KAL HGS 2.90323
66 2HGS ADP 2.90323
67 5XLS URA 2.90323
68 2AL2 2PG 2.90323
69 2AL2 PEP 2.90323
70 4OUJ LBT 2.9316
71 3ZXE PGZ 3.00752
72 4FE2 ADP 3.13725
73 2QX0 PH2 3.14465
74 2D6M LBT 3.14465
75 4CC6 L5Y 3.22581
76 3TPV ADE 3.22581
77 4ARU TLA 3.22581
78 3JU6 ANP 3.22581
79 3S6X SIA GAL BGC 3.22581
80 3DNT ATP 3.22581
81 3KYG 5GP 5GP 3.22581
82 2GPT SKM 3.22581
83 3W0O HY0 3.22581
84 3W0O ADP 3.22581
85 3T1A 5MA 3.22581
86 1Q19 SSC 3.22581
87 2XYA 7L4 3.2967
88 3KP6 SAL 3.31126
89 5KBF CMP 3.32226
90 3WG3 A2G GAL NAG FUC 3.37079
91 4WVW SLT 3.47222
92 1BKC INN 3.51562
93 5OES ADP 3.54839
94 4WOE ADP 3.54839
95 6C1S EFV 3.54839
96 5L2R MLA 3.54839
97 3TY5 ADP 3.54839
98 3TY5 ATP 3.54839
99 5W75 SUC 3.54839
100 5LUN OGA 3.54839
101 1MJT ITU 3.54839
102 4LRJ ANP 3.5503
103 4RW3 PLM 3.64238
104 4RW3 DKA 3.64238
105 3I8T LBT 3.65854
106 1LNX URI 3.7037
107 4IAW LIZ 3.7234
108 3M3E GAL A2G NPO 3.72671
109 1WW5 SGA BGC 3.75
110 2GQR ADP 3.79747
111 2GQS ADP 3.79747
112 3ZJX BOG 3.80623
113 4UWH JXM 3.87097
114 5VZ0 ADP 3.87097
115 5YJS SAL 3.87097
116 4RYV ZEA 3.87097
117 2VL1 GLY GLY 3.87097
118 2UYQ SAM 3.87097
119 1I06 TZL 3.88889
120 4RDL FUC GAL NDG FUC 3.8961
121 3PNA CMP 3.8961
122 4ZS4 ATP 3.90879
123 1OBD ATP 3.92157
124 3TTZ 07N 4.0404
125 6EZ6 C5Z 4.19355
126 5AE9 OKO 4.19355
127 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 4.19355
128 5X7Q GLC GLC GLC GLC GLC 4.19355
129 5X7Q GLC GLC GLC GLC 4.19355
130 2VFT SOR 4.19355
131 2Z3U CRR 4.19355
132 3L24 GOA 4.19355
133 6A5K SAM 4.19355
134 5T96 79J 4.19355
135 4JX1 CAH 4.19355
136 6CGD AKN 4.2623
137 6CGD GNP 4.2623
138 3PDT ADP 4.36364
139 3SAO DBH 4.375
140 5X80 SAL 4.375
141 2BOS GLA GAL 4.41176
142 3THR C2F 4.43686
143 6GNO XDI 4.44444
144 1Y7P RIP 4.4843
145 3RV5 DXC 4.49438
146 4CYI ATP 4.51613
147 2VPQ ANP 4.51613
148 5EQY 5RA 4.51613
149 6FL8 TIY 4.51613
150 6FL8 ADP 4.51613
151 4F06 PHB 4.51613
152 5MW8 ATP 4.51613
153 1GPJ CIT 4.51613
154 3UDZ ADP 4.51613
155 5Y4R C2E 4.51613
156 4K37 SAM 4.51613
157 1CX4 CMP 4.59016
158 4LA7 A1O 4.66321
159 3FDZ 3PG 4.66926
160 3GP3 SEP 4.66926
161 5OF1 SAL 4.7619
162 1RL4 BRR 4.78723
163 2V0U FMN 4.79452
164 4Z4P SAH 4.81928
165 5EFW FMN 4.82759
166 5KJW 53C 4.83871
167 4RD0 GDP 4.83871
168 2PUL ACP 4.83871
169 5FPN KYD 4.83871
170 2AQX ATP 4.84429
171 5ZCT ANP 4.90196
172 4IEN GDP 4.90798
173 2GTF P1R 5
174 6A63 LAT 5.07246
175 3DGY 2GP 5.15464
176 1NU4 MLA 5.15464
177 1T36 ADP 5.16129
178 4PU5 ANP 5.16129
179 1GSA ADP 5.16129
180 3EHH ADP 5.16129
181 5EXK 5AD 5.16129
182 2PR5 FMN 5.16129
183 3K5I ADP 5.21092
184 2CBO TH2 5.21739
185 1GVF PGH 5.24476
186 2P7Q GG6 5.26316
187 4NS0 PIO 5.26316
188 4CS9 AMP 5.29101
189 2DT9 THR 5.38922
190 2ZL7 FUC GAL NGA 5.42373
191 6MJ7 ARG 5.45455
192 5TDF ADP 5.48387
193 4LIT AKG 5.48387
194 2Q7D ANP 5.48387
195 1JS8 MAN MAN BMA 5.48387
196 4ZDC CO8 5.48387
197 1GPM AMP 5.48387
198 1QKQ MAN 5.6338
199 5I35 ANP 5.80645
200 1YFS ALA 5.80645
201 3R1Z ALA DGL 5.80645
202 1MMQ RRS 5.88235
203 3FUU ADN 5.90406
204 1RM8 BAT 5.91716
205 3T4L ZEA 5.92593
206 2ET1 GLV 5.97015
207 3VPC ADP 6.02837
208 3VPB ADP 6.02837
209 2VQD AP2 6.03448
210 3AI3 SOE 6.08365
211 1S9D AFB 6.09756
212 5VLQ ANP 6.12903
213 3TII ANP 6.12903
214 2G50 PYR 6.12903
215 5Z21 OXM 6.12903
216 2HK9 SKM 6.18182
217 6FA4 D1W 6.35838
218 2GC0 PAN 6.38298
219 5OLK DTP 6.45161
220 3UG4 AHR 6.45161
221 3TDV GDP 6.45161
222 5XNA SHV 6.52174
223 5KBE IPH 6.55022
224 5DJT FMN 6.55738
225 3CBC DBS 6.56566
226 4JLS 3ZE 6.57895
227 2AGC DAO 6.79012
228 4P25 FUC GAL NAG FUC 6.95364
229 5F6U 5VK 7.00637
230 1U6R ADP 7.09677
231 1U6R IOM 7.09677
232 4CFT M48 7.09677
233 4CU1 71S 7.09677
234 5LRT ADP 7.09677
235 4M1U A2G MBG 7.14286
236 2BKK ADP 7.19697
237 1ULE GLA GAL NAG 7.33333
238 5DXT 5H5 7.41935
239 4BG4 ADP 7.41935
240 3MN5 LAB 7.41935
241 5J6Y BGC 7.41935
242 5J6Y GLC 7.41935
243 1WK9 TSB 7.53425
244 5DKK FMN 7.58621
245 1RDS GPC 7.61905
246 4RKK GLC GLC GLC GLC GLC GLC 7.74194
247 3ZGJ RMN 7.74194
248 5AVF TAU 7.7821
249 5DYO FLU 7.79817
250 4XZ3 ACP 7.82609
251 4XYM A12 7.82609
252 3AB4 THR 7.86517
253 2DTJ THR 7.86517
254 4LO6 SIA GAL 7.89474
255 2Z77 NCA 7.91367
256 4R78 AMP 8.09062
257 4WGF HX2 8.29268
258 3WVR AMP 8.3871
259 3V4S ATP 8.3871
260 2XOC ADP 8.42912
261 2Z6C FMN 8.52713
262 1IA9 ANP 8.57143
263 5XEG AKG 8.65801
264 4XMF HSM 8.69565
265 5FI4 5XV 8.70968
266 1LSH PLD 8.70968
267 5VKI THR NGA GAL NAG 8.75
268 4LO2 GAL BGC 8.84354
269 5VNF VAL THR SER VAL VAL 8.9172
270 5KEW 6SB 9.02778
271 1EHI ADP 9.03226
272 2YW2 ATP 9.03226
273 1XL8 152 9.03226
274 5C4L SIS 9.03226
275 5C4L 4XR 9.03226
276 4GCZ FMN 9.03226
277 2P5B OGA 9.09091
278 1Q3P GLU ALA GLN THR ARG LEU 9.17431
279 6EWZ APC 9.2827
280 5NLD LBT 9.35252
281 6EOM ALA LYS 9.35484
282 2IO8 ADP 9.35484
283 5HZX 2GE 9.65909
284 4K55 H6P 9.67742
285 4DFU QUE 9.67742
286 3AKK ADP 9.67742
287 4U98 ACP 9.67742
288 4Y24 TD2 9.74026
289 4WW7 AMP 9.96169
290 5YK1 ANP 10
291 4H6B 10Y 10.2564
292 4H6B 10X 10.2564
293 5LXT ACP 10.3226
294 3NZ1 3NY 10.3448
295 1RGE 2GP 10.4167
296 1I82 BGC BGC 10.582
297 4RJD TFP 10.6061
298 2W5P CL8 10.7383
299 5DZT AMP 10.9677
300 5IM3 DTP 11.2903
301 2XG5 EC5 11.9266
302 2XG5 EC2 11.9266
303 1M0W ANP 11.9355
304 5W7B MYR 12.766
305 3VOT ADP 13.2258
306 1PK8 ATP 13.2258
307 3Q60 ATP 13.5484
308 4O4F ATP 13.7097
309 4O4F IHP 13.7097
310 3H0L ADP 13.8298
311 6E8I PTR 14.2012
312 2XN3 ID8 15
313 4O1P ANP 15.1613
314 5CKW ANP 15.4839
315 1GT4 UNA 15.7233
316 4OAV ACP 15.8065
317 1S5O 152 16.129
318 4ZSI 4R1 16.129
319 2G30 ALA ALA PHE 16.2791
320 3RE4 TO1 17.0543
321 4AZW ATP 17.4194
322 5GZ9 ANP 17.4194
323 1MZV AMP 17.4468
324 3VPD ANP 18.1495
325 5MRH Q9Z 18.3871
326 6AC9 ANP 18.9189
327 2PZI AXX 19.6774
328 6E2B PT7 19.7368
329 3IWD M2T 20.5882
330 5SVV FMN 21.1679
331 4IX4 ADP 22.5806
332 5DMZ ADP 22.9032
333 4Y0X ADP 23.4667
334 1NBU PH2 23.5294
335 4OUC 5ID 24.1935
336 6G34 5ID 24.1935
337 5OMY 9YE 25.0639
338 4XH0 ADP 27.7419
339 4JR7 GNP 28.6096
340 2CSN CKI 28.6195
341 3PE2 E1B 28.7834
342 5YF9 NIO 28.9086
343 2PVN P63 29.2614
344 3UIM ANP 29.3548
345 6FYV 3NG 29.6774
346 6FYL 3NG 29.6774
347 1Q8Y ADE 29.6774
348 1Q8Y ADP 29.6774
349 2QLU ADE 30
350 4UX9 ANP 30
351 3TTI KBI 30
352 4WHZ 3NL 30
353 3PTG 932 30
354 4IJP 1EH 30.3226
355 5AWM ANP 30.3226
356 3E7O 35F 30.3226
357 4G17 0VN 30.3226
358 4IZY 1J2 30.6452
359 4H3P ANP 30.9677
360 4H3Q ANP 30.9677
361 4F9C 0SX 30.9677
362 6BFN DL1 30.9677
363 5W4W 9WG 31.2903
364 4KBA 1QM 31.2903
365 5BVE 4VG 31.2903
366 6GZD LCI 31.2903
367 3GC8 B45 31.9355
368 4WNK 453 31.9355
369 5EKO N17 31.9355
370 5ZTN CUR 32.2581
371 6A1G 9OL 32.5806
372 4I94 ANP 32.5806
373 2JLD AG1 32.5806
374 3F7Z 34O 32.5806
375 3ZRM ZRM 32.5806
376 5Y86 HRM 32.5806
377 4WOV 3SM 32.9032
378 4OTH DRN 32.9032
379 4EUU BX7 32.9032
380 4NM5 ADP 33.3333
381 3KN5 ANP 33.5484
382 4CRL C1I 33.5484
383 5LI1 ANP 33.5484
384 5OKT 9XK 33.758
385 3TXO 07U 33.871
386 5MY8 RXZ 33.871
387 5QIN J2V 33.871
388 5K2M ADP 33.9623
389 3PP0 03Q 34.1936
390 4WB6 ATP 34.1936
391 4X7Q 3YR 34.1936
392 4BTK DTQ 34.1936
393 4NFN 2KC 34.3042
394 1VJY 460 34.3234
395 5M06 ADP 34.4203
396 2GU8 796 34.5161
397 2WU6 DKI 34.5161
398 1RE8 BD2 34.5161
399 2QCS ANP 34.5161
400 3FHI ANP 34.5161
401 4WB7 ATP 34.5161
402 3IDB ANP 34.5161
403 6C0T EE4 34.8387
404 3TKI S25 35.1613
405 5UKL SIX 35.1613
406 4E93 GUI 35.1613
407 2HY0 306 35.1613
408 4G31 0WH 35.4515
409 4AU8 Z3R 35.473
410 3PVW QRX 35.4839
411 4UAL 3FV 35.4839
412 2BPM 529 35.5987
413 3O0G 3O0 35.9589
414 1UNH IXM 35.9589
415 4CFU 2WC 36.3036
416 6GUE FB8 36.4238
417 4QTB 38Z 36.4516
418 4BCQ TJF 36.5448
419 4BCM T7Z 36.5448
420 4BCN T9N 36.6667
421 4N70 2HX 36.7742
422 1XJD STU 36.7742
423 6BXI ANP 36.7742
424 4Q5H ANP 36.7816
425 2XMY CDK 36.9128
426 3RWP ABQ 36.9775
427 5LVP ATP 36.9775
428 5LMK 6ZK 37.037
429 5C03 AGS 37.1345
430 6C7Y ADP 37.4126
431 2Z7R STU 37.4194
432 4NW6 2NS 38.0645
433 5LPZ ADP 38.0645
434 4OH4 ANP 38.0645
435 3FHR P4O 38.3871
436 5UIU 8CG 38.3901
437 5VCV 1N1 38.7097
438 5USZ SKE 38.7543
439 1O9U ADZ 38.8889
440 4IDT T28 39.0323
441 5HQ0 LZ9 39.0728
442 6GU6 1QK 39.0728
443 1IR3 ANP 39.2157
444 5T8O 76Z 39.3548
445 5WNL STU 39.3548
446 3V8S 0HD 39.3548
447 5LPB ADP 39.527
448 3BU5 ATP 39.5425
449 2QQC AG2 39.6226
450 4DC2 ADE 39.6774
451 5IH9 6BF 39.6774
452 4BFM ANP 39.6774
453 3ORK AGS 39.6774
454 2R5T ANP 39.6774
455 2JDR L20 40
456 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 40
457 5LI9 ACP 40
458 4FL3 ANP 40
459 2B9H ADP 40
460 2B9F ADP 40
461 2B9I ADP 40
462 2B9J ADP 40
463 4L3L 5FI 40.1316
464 5HVJ ANP 40.3226
465 2XK9 XK9 40.3226
466 4M69 ANP 40.3226
467 1N13 AG2 40.3846
468 5Y80 IRE 40.6452
469 3MVH WFE 40.9677
470 4L9I 8PR 40.9677
471 5JGA 6KC 41.2903
472 5JZJ AN2 41.4141
473 3HZT J60 41.6129
474 3FC2 IBI 41.6129
475 5TA6 79D 41.6129
476 1K3A ACP 41.806
477 3SRV S19 41.8773
478 6G33 5ID 41.9355
479 4Y8D 49J 41.9355
480 6F3G CJN 42.0339
481 4WNP 3RJ 42.1603
482 4ITH RCM 42.517
483 5X8I SQZ 42.5806
484 3M2W L8I 42.8094
485 3CY2 MB9 42.8571
486 1OUK 084 42.9032
487 4LOO SB4 42.9032
488 2WQN ADP 42.9032
489 2YAK OSV 43.1579
490 5A6N U7E 43.4629
491 4PNI KQQ 43.5484
492 3GQI ACP 43.5484
493 2A19 ANP 43.662
494 2YAB AMP 43.871
495 4FG8 ATP 43.871
496 1PHK ATP 43.9597
497 5EFQ ADP 44.1936
498 6ES0 BW8 44.4795
499 2PVF ACP 44.5161
500 4BHN BH9 44.5161
501 3DLS ADP 44.8387
502 4YZC STU 44.8387
503 5N87 N66 44.8387
504 6CMJ F6J 44.8387
505 4ONA UW1 44.8387
506 2ZV2 609 44.8387
507 3IGO ANP 45.1613
508 3HMO STU 45.1613
509 6GIN IR2 45.1827
510 1ZY5 ANP 45.2145
511 2F2U M77 45.4839
512 3AQV TAK 45.6522
513 4I6H 1C8 45.7792
514 4Y85 499 45.8064
515 2V7O DRN 45.8064
516 5DRB 5FJ 46.0481
517 3C0G 3AM 46.129
518 4C2V YJA 46.3158
519 2VZ6 FEF 46.4516
520 2WEL K88 46.7742
521 1V0O INR 46.875
522 6E2O S0L 47.1186
523 4A4X JUP 47.3118
524 4C2W ANP 47.3118
525 2WEI VGG 47.3868
526 4NST ADP 47.4194
527 2VN9 GVD 47.5083
528 3H9R TAK 47.7419
529 5ODT ADP 48.0565
530 5G1X ADP 48.0702
531 5L8L ADP 48.0702
532 5LXM ADP 48.4099
533 5VC5 96M 48.4429
534 5EYK 5U5 48.5507
535 5H2U 1N1 48.6891
536 2RIO ADP 48.7097
537 3ALN ANP 49.3548
538 3E8N VRA 49.6774
539 3E8N ATP 49.6774
540 5UPK ANP 50
APoc FAQ
Feedback