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Receptor
PDB id Resolution Class Description Source Keywords
4GUE 1.8 Å EC: 2.7.11.1 STRUCTURE OF N-TERMINAL KINASE DOMAIN OF RSK2 WITH FLAVONOID QUERCITRIN MUS MUSCULUS SERINE/THREONINE KINASE DOMAIN TRANSFERASE-TRANSFERASE INHICOMPLEX
Ref.: IDENTIFICATION OF QUERCITRIN AS AN INHIBITOR OF THE RIBOSOMAL KINASE (RSK): STRUCTURE OF ITS COMPLEX WI N-TERMINAL DOMAIN OF RSK2 AT 1.8 A RESOLUTION. ACTA CRYSTALLOGR.,SECT.D V. 69 266 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:402;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
QCT A:401;
Valid;
none;
Kd = 5.8 uM
448.377 C21 H20 O11 C[C@H...
SO4 A:403;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NW6 1.74 Å EC: 2.7.11.1 RSK2 N-TERMINAL KINASE IN COMPLEX WITH 2-AMINO-7-SUBSTITUTED BENZOXAZOLE COMPOUND 27 HOMO SAPIENS KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: 2-AMINO-7-SUBSTITUTED BENZOXAZOLE ANALOGS AS POTENT INHIBITORS. BIOORG.MED.CHEM.LETT. V. 24 1592 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
2 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
3 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
5 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
6 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
7 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
8 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 2Z7S - P01 C19 H25 Cl N6 O CC(C)[C@H]....
2 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
4 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
5 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
6 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
8 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
9 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
10 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
11 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
12 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
13 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
14 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
15 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
16 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
17 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 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: QCT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 QCT 1 1
2 AFE 0.786667 1
3 RUT 0.764045 0.833333
4 SL0 0.55914 0.918919
5 QUE 0.481013 0.885714
6 7CA 0.442308 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NW6; Ligand: 2NS; Similar sites found with APoc: 520
This union binding pocket(no: 1) in the query (biounit: 4nw6.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 4LO2 GAL BGC None
3 4CQK PIO None
4 1ZEI CRS None
5 1OGZ EQU None
6 2UYN 2KT None
7 5O9W AKG 0.928793
8 1UI0 URA 0.97561
9 6GBV FMN 1.36986
10 5NM7 GLY 1.50376
11 5XH2 NPO 1.52672
12 2VQD AP2 1.54799
13 2V58 LZJ 1.54799
14 4LH7 1X8 1.54799
15 4MZU TYD 1.60256
16 4URF 1PS 1.6129
17 3N1S 5GP 1.68067
18 4IRX INS 1.68919
19 1IA9 ANP 1.78571
20 4PZ6 GMP 1.85759
21 1LCF OXL 1.85759
22 3KAL HGS 1.85759
23 5W75 SUC 1.85759
24 4QCK ASD 1.85759
25 2FB3 MET 1.85759
26 5FU3 BGC BGC BGC 1.88679
27 4RKX 3S9 1.91571
28 1FMB HYB 1.92308
29 3P7N FMN 1.93798
30 3TII ANP 2.16718
31 4OCJ NDG 2.16718
32 2VPQ ANP 2.16718
33 5NLM IOS 2.16718
34 2GJP MAL 2.16718
35 1MJT ITU 2.16718
36 3NV3 GAL NAG MAN 2.17391
37 1SDW IYT 2.2293
38 2WTN FER 2.39044
39 1INN MET 2.40964
40 2IF8 ADP 2.47678
41 3VOT ADP 2.47678
42 4X1B MLI 2.47678
43 3W0O ADP 2.47678
44 3W0O HY0 2.47678
45 2GMH BHG 2.47678
46 2Q7D ANP 2.47678
47 5INJ 6C7 2.47678
48 2BMB PMM 2.47678
49 3VEH 0GA 2.47678
50 5COU ATP 2.47678
51 5JM8 ATP 2.47678
52 3SAO NKN 2.5
53 1GSA ADP 2.53165
54 5EO8 TFU 2.57235
55 3PAK MAN 2.7027
56 4ZGP ADP 2.73038
57 4FE2 ADP 2.7451
58 5HV7 RBL 2.78638
59 2QK4 ATP 2.78638
60 2IO8 ADP 2.78638
61 4RF7 ARG 2.78638
62 3V4S ATP 2.78638
63 3B1Q NOS 2.78638
64 2OG7 SIN 2.78638
65 5XLS URA 2.78638
66 3WG3 A2G GAL NAG FUC 2.80899
67 5B09 4MX 2.88462
68 2ET1 GLV 2.98507
69 5XEG AKG 3.0303
70 3VKX T3 3.06513
71 3I7S PYR 3.08219
72 5MW8 ATP 3.09598
73 4Y4V DAL 3.09598
74 5BRP PNG 3.09598
75 1ZTH ADP 3.10078
76 1ZP9 ATP 3.10078
77 4OCV ANP 3.16623
78 4IAW LIZ 3.19149
79 1OFZ FUC 3.20513
80 1OFZ FUL 3.20513
81 6BOX SAH 3.30033
82 1G2O IMH 3.35821
83 5NC1 NAG 3.37553
84 5K8S CMP 3.37838
85 1M1B SPV 3.38983
86 2YW2 ATP 3.40557
87 5O5Y GLC 3.40557
88 1T36 ADP 3.40557
89 5C5T AKG 3.40557
90 1T36 ORN 3.40557
91 5C9P FUC 3.40557
92 3TM0 ANP 3.42205
93 3TM0 B31 3.42205
94 6E8I PTR 3.5503
95 5GZ9 ANP 3.60656
96 5E65 5N6 GAL 3.61446
97 3SHR CMP 3.67893
98 4R78 AMP 3.71517
99 3DNT ATP 3.71517
100 2YRX AMP 3.71517
101 5TT6 ATP 3.71517
102 2HGS ADP 3.71517
103 5MRH Q9Z 3.71517
104 2AL2 2PG 3.71517
105 4LOC OXM 3.71517
106 1NY5 ADP 3.71517
107 4N2R AHR 3.71517
108 5BOE PEP 3.71517
109 4XJ7 ADE 3.74532
110 2QX0 PH2 3.77358
111 3RGA LSB 3.88693
112 4ZS4 ATP 3.90879
113 4P25 FUC GAL NAG FUC 3.97351
114 1TZD ADP 4
115 1ULE GLA GAL NAG 4
116 2HK9 SKM 4
117 1S68 AMP 4.01606
118 3X01 AMP 4.02477
119 5VLQ ANP 4.02477
120 5X7Q GLC GLC GLC GLC 4.02477
121 5X7Q GLC GLC GLC GLC GLC 4.02477
122 4RD0 GDP 4.02477
123 6C1S EFV 4.02477
124 5ML3 DL3 4.02685
125 4OCT AKG 4.05405
126 6FOF LAT 4.08163
127 1RZX ACE VAL LYS GLU SER LEU VAL 4.08163
128 2ZL4 ALA ALA ALA ALA 4.08163
129 1W2D ADP 4.15094
130 1W2D 4IP 4.15094
131 1Q1Y BB2 4.18848
132 5GLT BGC GAL NAG GAL 4.22535
133 5ZCT ANP 4.24837
134 3OCP CMP 4.31655
135 2PUL ACP 4.33437
136 5T96 79J 4.33437
137 2YIP YIO 4.34783
138 4JH6 FCN 4.34783
139 2CDO GAL AAL GAL AAL GAL AAL 4.375
140 1CBK ROI 4.375
141 4CC6 L5Y 4.40252
142 4O4F ATP 4.43548
143 4O4F IHP 4.43548
144 3ZJX BOG 4.49827
145 5I0U DCY 4.5
146 4RYV ZEA 4.51613
147 1I7L ATP 4.53074
148 4Y24 TD2 4.54545
149 3VPC ADP 4.60993
150 2QL9 CIT 4.62428
151 5I35 ANP 4.64396
152 5C1P ADP 4.64396
153 1PK8 ATP 4.64396
154 5OKU 0L1 4.64396
155 2D3N GLC GLC GLC 4.64396
156 6F5W KG1 4.64396
157 5TFZ 7BC 4.66667
158 1VBO MAN 4.69799
159 3PDT ADP 4.72727
160 2ZL7 FUC GAL NGA 4.74576
161 5K2M ADP 4.7619
162 1I82 BGC BGC 4.7619
163 1SQL GUN 4.79452
164 4L8F MTX 4.80769
165 1AUX AGS 4.82315
166 2AQX ATP 4.84429
167 6CGD AKN 4.91803
168 6CGD GNP 4.91803
169 4RFR RHN 4.92611
170 5OES ADP 4.95356
171 4XYM A12 4.95356
172 1CKM GTP 4.95356
173 4XZ3 ACP 4.95356
174 3ITA AIC 4.95356
175 3WXL ADP 4.95356
176 4A3R CIT 4.95356
177 4WTV ATP 4.95356
178 1CKN GTP 4.95356
179 3M3E GAL A2G NPO 4.96894
180 1UMZ BGC BGC XYS BGC XYS GAL 5.03597
181 5SVV FMN 5.10949
182 3BP1 GUN 5.17241
183 3EW2 BTN 5.18518
184 4Z28 BTN 5.22388
185 2CFM AMP 5.26316
186 6FXR AKG 5.26316
187 5KWY C3S 5.26316
188 4DFU QUE 5.2795
189 2BKK ADP 5.32544
190 1OGX EQU 5.34351
191 3VPB ADP 5.35714
192 5WHU SIA GAL GLC 5.36913
193 4INI AMP 5.38462
194 1JGU HBC 5.45455
195 3PA8 621 5.51181
196 4PU5 ANP 5.57276
197 2XN2 GLA 5.57276
198 4U98 ACP 5.57276
199 3CF6 SP1 5.57276
200 3TY5 ATP 5.57276
201 5IM3 DTP 5.57276
202 3K5I ADP 5.57276
203 4IMO PWZ 5.68182
204 2WCV FUC 5.71429
205 3ZW2 NAG GAL FUC 5.74713
206 3ZW0 FUC 5.74713
207 5NLD LBT 5.7554
208 2BES RES 5.81395
209 5YK1 ANP 5.88235
210 3I0O ADP 5.88235
211 1EHI ADP 5.88235
212 2X3J ATP 5.88235
213 1NBU PH2 5.88235
214 3SUC ATP 5.88235
215 2YP9 SIA CMO 5.88235
216 2B56 U5P 5.88235
217 1W6P NDG GAL 5.97015
218 3OYW TDG 5.97015
219 5D3X 4IP 5.98802
220 1UXX XYP XYP XYP XYP XYP 6.01504
221 4B1L FRU 6.06061
222 1AUA BOG 6.08108
223 4WUJ FMN 6.12245
224 5CGE 51F 6.13718
225 2AGC DAO 6.17284
226 4WW7 AMP 6.19195
227 2PYW ADP 6.19195
228 3ETH ATP 6.19195
229 2YFO GAL 6.19195
230 2YFO GLA 6.19195
231 4OJ8 AKG 6.19195
232 2CBT TH2 6.25
233 1RGE 2GP 6.25
234 5C8W PCG 6.29371
235 5IGI GMP 6.31229
236 5IGI ZIT 6.31229
237 1AV5 AP2 6.34921
238 3QRC SCR 6.36943
239 1XVB BHL 6.47059
240 4RDL FUC GAL NDG FUC 6.49351
241 4GYI ADP 6.50155
242 3WVR AMP 6.50155
243 5VZ0 ADP 6.50155
244 3ORQ ADP 6.50155
245 1Z2P I3S 6.50155
246 1Z2P ACP 6.50155
247 4TVD BGC 6.50155
248 4JLS 3ZE 6.57895
249 4RW3 IPD 6.62252
250 6GNO XDI 6.66667
251 4N9I PCG 6.66667
252 1TQP ATP 6.73759
253 2VWT PYR 6.74157
254 5LX6 78P 6.80628
255 3VSV XYS 6.81115
256 1GPM AMP 6.81115
257 3VSV XYP 6.81115
258 5VX9 FUC GAL NAG GAL BGC 6.8323
259 6BU0 IHP 6.87023
260 2XOC ADP 6.89655
261 2D6M LBT 6.91824
262 5RHN 8BR 6.95652
263 3WUR O4B 7.01754
264 3WV6 GAL BGC 7.09459
265 6BXL SAM 7.12074
266 4M1U A2G MBG 7.40741
267 5TDF ADP 7.43034
268 3TDV GDP 7.51634
269 3ZXE PGZ 7.5188
270 3KIF GDL 7.54717
271 4NVP 7CH 7.6555
272 5DZT AMP 7.73994
273 2WBV SIA 7.93651
274 2GQS ADP 8.01688
275 2GQR ADP 8.01688
276 1VRP IOM 8.04954
277 4UWH JXM 8.04954
278 5LUN OGA 8.04954
279 3TKY N7I 8.04954
280 5CIC 51R 8.33333
281 3NB0 G6P 8.35913
282 4KU7 PCG 8.49673
283 4O1P ANP 8.66873
284 4GCZ FMN 8.66873
285 3DRW AMP 8.66873
286 5OLK DTP 8.66873
287 4GGZ BTN 8.69565
288 4LED XXR 8.95522
289 4IX4 ADP 8.97833
290 4AVB CMP 8.97833
291 4AGS GSH 8.97833
292 5FI4 5XV 8.97833
293 3PUR 2HG 8.97833
294 5DXT 5H5 8.97833
295 1OBD ATP 9.15033
296 4MUV PCG 9.15493
297 1E4E ADP 9.28793
298 3PN1 IVH 9.43396
299 5H9P TD2 9.49367
300 4JNJ BTN 9.56522
301 4WJT NAG 9.58084
302 2PTM CMP 9.59596
303 1M0W ANP 9.59752
304 5EQY 5RA 9.59752
305 6EZ6 C5Z 9.59752
306 5DKK FMN 9.65517
307 3VPD ANP 9.96441
308 1J3R 6PG 10
309 1U4J MAN 10.1695
310 3UG4 AHR 10.2167
311 3LXI CAM 10.5263
312 1U6R IOM 10.8359
313 1ONI BEZ 10.8696
314 5KBE IPH 10.917
315 3DGY 2GP 11.3402
316 4OAV ACP 11.7647
317 4AZW ATP 11.7647
318 2V7Q ADP 12.1212
319 5C4L 4XR 12.1495
320 5C4L SIS 12.1495
321 6F7X MFU 12.2222
322 3UDZ ADP 12.3839
323 6FL8 ADP 12.3839
324 6FL8 TIY 12.3839
325 3T50 FMN 12.5
326 1SU2 ATP 12.5786
327 2P7Q GG6 12.782
328 2XRH NIO 13
329 43CA NPO 13.2743
330 2PR5 FMN 13.6364
331 4CYI ATP 13.9319
332 5OO5 UUA 15.3226
333 1B4B ARG 15.493
334 5TPV TYD 15.6863
335 4MA6 28E 16.5605
336 5LXT ACP 17.4825
337 5TZO 7V7 17.5532
338 4Q5H ANP 18.3908
339 5CKW ANP 21.3622
340 5KO1 6UY 23.3216
341 1P6O HPY 23.6025
342 3VHE 42Q 24.7678
343 3LQV ADE 25.2174
344 3GNI ATP 26.0062
345 5DJU FMN 26.2295
346 5C03 AGS 26.6254
347 4WOV 3SM 27.1293
348 4YZC STU 27.5542
349 3HAV ATP 28.4281
350 5T8O 76Z 28.7926
351 3H9R TAK 30.6502
352 2QLU ADE 30.8917
353 5MY8 RXZ 30.9598
354 6GWR FEW 32.0635
355 3UIM ANP 32.1981
356 4BTK DTQ 32.1981
357 6GIN IR2 32.5581
358 5LPZ ADP 32.8173
359 4CRL C1I 32.8173
360 2CSN CKI 32.9966
361 4XH0 ADP 33.1269
362 3LXN MI1 33.3333
363 4NST ADP 33.4365
364 4NST AF3 33.4365
365 5OKT 9XK 33.4395
366 5EFQ ADP 33.7461
367 4Y85 499 33.7461
368 2WU6 DKI 33.7461
369 6ES0 BW8 33.7539
370 5JGA 6KC 33.9683
371 1VJY 460 33.9934
372 3GC0 AMP 34.0557
373 4KBA 1QM 34.139
374 4FL3 ANP 34.3653
375 5QIN J2V 34.4937
376 4IZY 1J2 34.6749
377 4UX9 ANP 34.9845
378 6FYL 3NG 35.2941
379 5ZTN CUR 35.2941
380 3E8N ATP 35.2941
381 3E8N VRA 35.2941
382 5LPB ADP 35.473
383 4GJ3 0XP 35.7616
384 2H8H H8H 35.9133
385 6G33 5ID 35.9133
386 5X8I SQZ 35.9133
387 1Y57 MPZ 35.9133
388 5EKO N17 35.9133
389 3KMW ATP 36.5314
390 1CM8 ANP 36.5325
391 6GQM F8H 36.5325
392 4IDT T28 36.8421
393 3PTG 932 36.8421
394 3ALN ANP 36.8421
395 3PP0 03Q 36.8421
396 3TTI KBI 36.8421
397 3C1X CKK 36.8421
398 4WHZ 3NL 36.8421
399 4CLI 5P8 36.8421
400 5Y86 HRM 37.1517
401 5NKB 8ZT 37.2549
402 6FYV 3NG 37.4613
403 5EOB 5QQ 37.6176
404 5WNL STU 37.7709
405 3HMO STU 37.7709
406 3VRY B43 37.7709
407 5HCY 60D 37.7709
408 4E1Z 0MX 37.8007
409 1JPA ANP 37.8205
410 4QMN DB8 38.0645
411 2XVD AS6 38.0795
412 5AWM ANP 38.0805
413 3GC8 B45 38.0805
414 3KRL KRL 38.0805
415 4E93 GUI 38.0805
416 3E7O 35F 38.3901
417 4UXL 5P8 38.5093
418 4CFU 2WC 38.6139
419 5MJA 7O3 38.6885
420 4NM5 ADP 38.6997
421 1O9U ADZ 38.6997
422 3F7Z 34O 38.6997
423 3ZRM ZRM 38.6997
424 2JLD AG1 38.6997
425 6GUE FB8 38.7417
426 6GU6 1QK 38.7417
427 5HQ0 LZ9 38.7417
428 4BCQ TJF 38.8704
429 4BCM T7Z 38.8704
430 4BCN T9N 39
431 4U0I 0LI 39.0476
432 2BPM 529 39.1586
433 4Y93 746 39.3189
434 5LMK 6ZK 39.3939
435 3NW7 LGV 39.4137
436 4P5Z Q7M 39.6285
437 5U6C 7YS 39.6825
438 4BHN BH9 39.9381
439 4ASE AV9 39.9381
440 1OPK P16 39.9381
441 2OO8 RAJ 40.0631
442 5HES 032 40.0651
443 4YMJ 4EJ 40.1316
444 4AT3 LTI 40.4682
445 5JKG 6LF 40.5145
446 2Y6O 1N1 40.5498
447 5CEO 50D 40.6667
448 4AG8 AXI 40.8228
449 4H3Q ANP 40.8669
450 3LXK MI1 40.9786
451 4H3P ANP 41.1765
452 4QTB 38Z 41.1765
453 3G5D 1N1 41.2587
454 5N87 N66 41.4861
455 2WEL K88 41.4861
456 5BVE 4VG 41.7957
457 2V7O DRN 42.1053
458 3GQI ACP 42.1053
459 4FF8 14S 42.1053
460 2F57 23D 42.2713
461 5JFS 6K0 42.5325
462 4EWH T77 42.5455
463 5UR1 YY9 42.7653
464 5VC5 96M 42.9066
465 3PLS ANP 42.953
466 2X2M X2M 42.9936
467 2PVF ACP 43.0341
468 5WO4 B7V 43.0464
469 3SLS ANP 43.0921
470 3SLS 77D 43.0921
471 6CMJ F6J 43.3022
472 2A19 ANP 43.3099
473 1OUK 084 43.3437
474 6C7Y ADP 43.3566
475 2VZ6 FEF 43.4505
476 5USZ SKE 43.5986
477 4K33 ACP 43.6533
478 4LOO SB4 43.6533
479 6E2O S0L 43.7288
480 2B9J ADP 43.9628
481 2B9F ADP 43.9628
482 2B9I ADP 43.9628
483 2B9H ADP 43.9628
484 3FC2 IBI 43.9628
485 5TA6 79D 43.9628
486 3IGO ANP 44.2724
487 3RI1 3RH 44.4089
488 2VN9 GVD 44.5183
489 4ONA UW1 44.8916
490 6A1G 9OL 44.8916
491 3BZ3 YAM 44.9275
492 1BYG STU 44.964
493 3BU5 ATP 45.098
494 1IR3 ANP 45.098
495 2OFV 242 45.1264
496 2HK5 1BM 45.1852
497 3HZT J60 45.2012
498 1ZY5 ANP 45.2145
499 3EKK GS2 45.2769
500 1PHK ATP 45.6376
501 1U59 STU 45.6446
502 5H2U 1N1 45.6929
503 5TO8 7FM 45.7447
504 4CSV STI 45.8182
505 3SXS PP2 45.8955
506 4AUA 4AU 45.9283
507 2ZV2 609 45.9732
508 6CZ3 FLJ 46.2121
509 4FG8 ATP 46.3492
510 5EH0 5NW 46.5116
511 5FBN 5WF 46.8635
512 4AU8 Z3R 47.6351
513 1UNH IXM 48.2877
514 3O0G 3O0 48.2877
515 4L9I 8PR 48.2972
516 4PNI KQQ 48.2972
517 4TWP AXI 48.3395
518 4F4P 0SB 48.3517
519 3SRV S19 48.7365
520 4RFM 3P6 49.6241
521 1K3A ACP 50
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