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Receptor
PDB id Resolution Class Description Source Keywords
6CCY 2.18 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AKT1 IN COMPLEX WITH A SELECTIVE INHIBI HOMO SAPIENS KINASE INHIBITOR TRANSFERASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: DISCOVERY OF CHIRAL DIHYDROPYRIDOPYRIMIDINONES AS P SELECTIVE AND ORALLY BIOAVAILABLE INHIBITORS OF AKT BIOORG. MED. CHEM. LETT. V. 28 1887 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EX4 A:501;
Valid;
none;
ic50 = 0.003 uM
571.612 C29 H33 F4 N7 O C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MVH 2.01 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AKT-1-INHIBITOR COMPLEXES HOMO SAPIENS KINASE INHIBITOR TRANSFERASE
Ref.: DESIGN OF SELECTIVE, ATP-COMPETITIVE INHIBITORS OF J.MED.CHEM. V. 53 4615 2010
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 6CCY ic50 = 0.003 uM EX4 C29 H33 F4 N7 O C[C@@H]1CC....
2 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
3 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
4 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
5 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
6 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
7 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
8 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
9 6BUU - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
10 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
11 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 1O6L - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
2 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
3 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
4 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
5 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
6 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
7 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
8 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
9 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
10 6CCY ic50 = 0.003 uM EX4 C29 H33 F4 N7 O C[C@@H]1CC....
11 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
12 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
13 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
14 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
15 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
16 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
17 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
18 6BUU - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
19 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
20 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
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: EX4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EX4 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MVH; Ligand: WFE; Similar sites found with APoc: 506
This union binding pocket(no: 1) in the query (biounit: 3mvh.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 5FUI APY None
2 6MJ7 ARG None
3 1NBU PH2 None
4 3R51 MMA None
5 3LF0 ATP None
6 2BS5 BGC GAL FUC None
7 1OPB RET None
8 3NKS ACJ 0.877193
9 6EAC ANP 1.16959
10 4Y24 TD2 1.2987
11 1F9V ADP 1.46199
12 1Q19 SSC 1.46199
13 3V4S ATP 1.46199
14 4BTV RB3 1.46199
15 3I0O ADP 1.47493
16 3OYW TDG 1.49254
17 4ZS4 ATP 1.62866
18 3FXU TSU 1.63934
19 1QK3 5GP 1.71674
20 2AQX ATP 1.7301
21 3X01 AMP 1.75439
22 5MRH Q9Z 1.75439
23 2PYW ADP 1.75439
24 5MW8 ATP 1.75439
25 2Q7D ANP 1.75439
26 1VRP ADP 1.75439
27 5GLT BGC GAL NAG GAL 1.76056
28 5H4S RAM 1.76056
29 5JJU AMP 1.76471
30 4MOB ADP 1.80723
31 3PDT ADP 1.81818
32 3PN1 IVH 1.88679
33 4D52 GXL 1.90476
34 4D52 GIV 1.90476
35 1ZTH ADP 1.93798
36 1ZP9 ATP 1.93798
37 4RDL FUC GAL NDG FUC 1.94805
38 5YBL AKG 2.04678
39 5TE1 7A2 2.04678
40 1FDJ 13P 2.04678
41 2QHS OCA 2.1097
42 4OUJ LBT 2.28013
43 1IOW ADP 2.28758
44 1IOW PHY 2.28758
45 1M0W ANP 2.33918
46 5VLQ ANP 2.33918
47 1EHI ADP 2.33918
48 2PNC CLU 2.33918
49 1B4N GUA 2.33918
50 1F52 ADP 2.33918
51 3L9W AMP 2.33918
52 2XN3 ID8 2.33918
53 2ZL7 FUC GAL NGA 2.37288
54 2QHV OC9 2.38095
55 2GQR ADP 2.53165
56 1SDW IYT 2.54777
57 3KYF 5GP 5GP 2.5974
58 1G2O IMH 2.61194
59 5C1P ADP 2.61438
60 5ZCT ANP 2.61438
61 5C1P DAL DAL 2.61438
62 5KBE IPH 2.62009
63 5GZ9 ANP 2.62295
64 5I35 ANP 2.63158
65 2IVD ACJ 2.63158
66 3WIR BGC 2.63158
67 2O0J ADP 2.63158
68 2VPQ ANP 2.63158
69 2OJW ADP 2.63158
70 4HGD KGT 2.6393
71 3TM0 ANP 2.6616
72 3TM0 B31 2.6616
73 1EB9 HBA 2.67176
74 5L83 ASP TRP GLU ILE VAL 2.67857
75 1QVJ RP5 2.73973
76 4QAC KK3 2.76498
77 5YW5 ADE 2.7933
78 5A96 GTP 2.81124
79 3VPC ADP 2.83688
80 6FA4 D1W 2.89017
81 4CYI ATP 2.92398
82 5OES ADP 2.92398
83 3TII ANP 2.92398
84 2VL1 GLY GLY 2.92398
85 2CFM AMP 2.92398
86 5G48 1FL 2.92398
87 2VQD AP2 2.92398
88 2HGS ADP 2.92398
89 3WWX DIA 2.92398
90 2J5B TYE 2.92398
91 3HQP OXL 2.92398
92 1F5F DHT 2.92683
93 4XTX 590 2.96296
94 3T4L ZEA 2.96296
95 5O2D 9HH 3
96 4IRX INS 3.04054
97 1LVW TYD 3.05085
98 4ZGP ADP 3.07167
99 2C94 TSF 3.125
100 5W75 SUC 3.21637
101 1G51 AMP 3.21637
102 2Z3U CRR 3.21637
103 2P4S DIH 3.21637
104 6E1Q CFA 3.21637
105 2ZTG A5A 3.21637
106 5HP8 PYR 3.22581
107 5COU ATP 3.23529
108 5GQI CTP 3.23887
109 3UW4 MAA CHG PRO 0DQ 3.26087
110 1OBD ATP 3.26797
111 1NXJ TLA 3.27869
112 5EXK 5AD 3.32326
113 1CKN GTP 3.33333
114 1BC5 ACE ASN TRP GLU THR PHE 3.34572
115 2W5P CL8 3.3557
116 3NOJ PYR 3.36134
117 1KDK DHT 3.38983
118 1H5S TMP 3.41297
119 3NZ1 3NY 3.44828
120 2IF8 ADP 3.50877
121 3WVR AMP 3.50877
122 4RF7 ARG 3.50877
123 3NEM ATP 3.50877
124 2XN2 GLA 3.50877
125 4U98 ACP 3.50877
126 6A5K SAM 3.50877
127 4OIT MAN 3.53982
128 4NAE 1GP 3.55556
129 3O0W MAN MAN MAN GLC 3.663
130 2QX0 PH2 3.77358
131 5J75 6GQ 3.78788
132 5H9P TD2 3.79747
133 3VOT ADP 3.80117
134 5VZ0 ADP 3.80117
135 5EQY 5RA 3.80117
136 4UWH JXM 3.80117
137 3DNT ATP 3.80117
138 3UG4 AHR 3.80117
139 4YRI 4JH 3.80117
140 2V58 LZJ 3.80117
141 3ZJX BOG 3.80623
142 4GLW 0XT 3.93443
143 4LO2 GAL BGC 4.08163
144 5YK1 ANP 4.09357
145 5EJL C2E 4.09357
146 4PU5 ANP 4.09357
147 1KC7 PPR 4.09357
148 4OCV ANP 4.09357
149 4OCJ NDG 4.09357
150 1OFL NGK GCD 4.09357
151 6H45 QEI 4.09357
152 5NM7 GLY 4.13534
153 3K5I ADP 4.21836
154 1TQP ATP 4.25532
155 1RL4 BRR 4.25532
156 2P3V SRT 4.29688
157 4DFU QUE 4.34783
158 5ODY 9SK 4.34783
159 2QK4 ATP 4.38596
160 3A16 PXO 4.38596
161 4FFG LBS 4.38596
162 5TT6 ATP 4.38596
163 3VSV XYS 4.38596
164 3TY5 ADP 4.38596
165 3TY5 ATP 4.38596
166 2GEK GDP 4.38596
167 1SU2 ATP 4.40252
168 3CBC DBS 4.54545
169 2G30 ALA ALA PHE 4.65116
170 2VT3 ATP 4.65116
171 1TL2 NDG 4.66102
172 5C4L 4XR 4.6729
173 5C4L SIS 4.6729
174 5L2R MLA 4.67836
175 5L6G XYP 4.67836
176 2BKK ADP 4.73373
177 1S68 AMP 4.81928
178 4NTO 1PW 4.83092
179 4NZN 2OU 4.84848
180 4NZN ANP 4.84848
181 5TDF ADP 4.93827
182 1YXM ADE 4.9505
183 4GYI ADP 4.97076
184 3ORQ ADP 4.97076
185 2YVJ NAI 4.97076
186 4NOS ITU 4.97076
187 3OCP CMP 5.03597
188 1GSA ADP 5.06329
189 4FE2 AIR 5.09804
190 4FE2 ADP 5.09804
191 2C3H GLC GLC 5.10204
192 1PVC ILE SER GLU VAL 5.16605
193 2YRX AMP 5.26316
194 4WOE ADP 5.26316
195 1LSH PLD 5.26316
196 6E2B PT7 5.26316
197 4WOE 3S5 5.26316
198 4JLS 3ZE 5.26316
199 5T8U LPA 5.26316
200 4RT1 C2E 5.35714
201 5LHT TIH 5.44218
202 5Y4R C2E 5.51724
203 5DZT AMP 5.55556
204 4PZ6 GMP 5.55556
205 2YFO GLA 5.55556
206 2YFO GAL 5.55556
207 2RDE C2E 5.57769
208 5YSN 5AD 5.76271
209 4RYV ZEA 5.80645
210 4R78 AMP 5.82524
211 3UDZ ADP 5.84795
212 1E4E ADP 5.84795
213 6FL8 TIY 5.84795
214 6FL8 ADP 5.84795
215 4KCT PYR 5.84795
216 4L77 CNL 5.84795
217 3KMT SAH 5.88235
218 3ETH ATP 5.91549
219 5LJB RTL 5.92593
220 5KBF CMP 5.98007
221 1ULE GLA GAL NAG 6
222 5XLY C2E 6.01504
223 4NS0 PIO 6.01504
224 4JNJ BTN 6.08696
225 2IO8 ADP 6.14035
226 5IM3 DTP 6.14035
227 2BMB PMM 6.14035
228 3KYG 5GP 5GP 6.1674
229 3AB4 THR 6.17978
230 3TDV GDP 6.20915
231 5OCG 9R5 6.34921
232 4AVV CD 6.37255
233 3EFS BTN 6.43777
234 4O4F ATP 6.45161
235 4O4F IHP 6.45161
236 4AZ3 S35 6.45161
237 4LH7 1X8 6.50155
238 5O3Q CMP 6.66667
239 5KJW 53C 6.72515
240 5Z5I XYP 6.72515
241 2G50 PYR 6.72515
242 5WS9 OXL 6.72515
243 1TZD ADP 6.90909
244 4O1P ANP 7.01754
245 6E8I PTR 7.10059
246 3QXV MTX 7.14286
247 1W2D ADP 7.16981
248 1W2D 4IP 7.16981
249 4NFE BEN 7.173
250 3DGY 2GP 7.2165
251 4CC6 L5Y 7.2327
252 3E7S AT2 7.30994
253 1UPR 4IP 7.31707
254 6GNO XDI 7.40741
255 3ACL 3F1 7.43243
256 1P6O HPY 7.45342
257 4WW7 AMP 7.48663
258 6CGD GNP 7.54098
259 6CGD AKN 7.54098
260 5HWV MBN 7.69231
261 5DYO FLU 7.79817
262 4IX4 ADP 7.89474
263 4AZW ATP 7.89474
264 2FB3 MET 7.94118
265 2FB3 5AD 7.94118
266 4XYM A12 8.26087
267 4XZ3 ACP 8.26087
268 3K56 IS3 8.27068
269 4Q5H ANP 8.33333
270 1HXD BTN 8.41121
271 1PK8 ATP 8.47953
272 3KIF GDL 8.49057
273 3H0L ADP 8.51064
274 1IA9 ANP 8.57143
275 1I7L ATP 8.73786
276 1Z2P I3S 8.95062
277 1Z2P ACP 8.95062
278 3CF6 SP1 9.06433
279 4USI AKG 9.09091
280 2GQS C2R 9.2827
281 2GQS ADP 9.2827
282 3AXM 6PG 9.30233
283 1AUX AGS 9.32476
284 2XZ9 PYR 9.5679
285 1GPM AMP 9.64912
286 1UYY BGC BGC 9.92366
287 5HV7 RBL 9.94152
288 5OLK DTP 9.94152
289 5YRV 5AD 9.94152
290 4CS9 AMP 10.0529
291 5F6U 5VK 10.1911
292 4OYA 1VE 10.2339
293 2YW2 ATP 10.2339
294 4DOO DAO 10.2439
295 3HAV ATP 10.3679
296 4WVW SLT 10.4167
297 5CKW ANP 10.5263
298 3W0O ADP 10.6017
299 3W0O HY0 10.6017
300 5C8W PCG 11.1888
301 3KIH GDL 11.3402
302 2PUL ACP 11.4035
303 1VKF CIT 11.7021
304 3GD8 GOL 12.1076
305 5EPA AKG 12.1864
306 1FWV SGA MAG FUC 12.6866
307 4IEN GDP 12.8834
308 5K2M ADP 13.1868
309 5CIC 51R 13.2653
310 2XG5 EC5 13.3028
311 2XG5 EC2 13.3028
312 3VPD ANP 13.5231
313 5LXT ACP 13.986
314 5TVF CGQ 14.0351
315 4OAV ACP 15.7895
316 3IWD M2T 16.129
317 1YFS ALA 16.6667
318 2J9D ADP 16.8067
319 3WG3 A2G GAL NAG FUC 16.8539
320 2CSN CKI 17.5084
321 4XMF HSM 17.9348
322 1CBK ROI 18.125
323 2XCM ADP 18.4783
324 1T36 ADP 18.7134
325 5MY8 RXZ 19.0058
326 1I7M CG 19.403
327 3VHE 42Q 19.883
328 1RV1 IMZ 21.1765
329 3VPB ADP 21.4286
330 1ONI BEZ 21.7391
331 4YZC STU 23.9766
332 4FL3 ANP 25.4386
333 4IZY 1J2 26.6082
334 5AWM ANP 26.6082
335 5HCY 60D 26.8882
336 4XH0 ADP 26.9006
337 4UX9 ANP 27.193
338 3PP0 03Q 27.5148
339 4BTK DTQ 27.5964
340 5LPZ ADP 27.7108
341 5BVE 4VG 27.7778
342 4H3P ANP 28.0702
343 4H3Q ANP 28.0702
344 3C1X CKK 28.0702
345 4E93 GUI 28.655
346 4P5Z Q7M 28.655
347 3BRN SRO 28.6624
348 3H9R TAK 29.0909
349 4QTB 38Z 29.2398
350 5KO1 6UY 29.3286
351 3UIM ANP 29.4479
352 6ES0 BW8 29.653
353 5QIN J2V 29.7468
354 4Y85 499 29.8193
355 3E8N VRA 29.912
356 3E8N ATP 29.912
357 2QLU ADE 29.9363
358 5ZTN CUR 30.117
359 4KBA 1QM 30.2115
360 5EOB 5QQ 30.4075
361 4CRL C1I 30.4094
362 4CLI 5P8 30.581
363 5Y86 HRM 30.7018
364 5NKB 8ZT 30.719
365 3LXK MI1 30.8869
366 3GC8 B45 30.9942
367 5LPB ADP 31.0811
368 3PLS ANP 31.2081
369 3KRL KRL 31.3433
370 6FYV 3NG 31.454
371 6A1G 9OL 31.5789
372 3VRY B43 31.5789
373 3KMW ATP 31.7343
374 3LXN MI1 31.761
375 5OKT 9XK 31.8471
376 6GIN IR2 31.8937
377 5WO4 B7V 32.1192
378 3SRV S19 32.13
379 6FYL 3NG 32.1637
380 3NW7 LGV 32.2476
381 4F4P 0SB 32.6007
382 1VJY 460 32.6733
383 1JPA ANP 32.6923
384 2H8H H8H 32.7485
385 1Y57 MPZ 32.7485
386 1OUK 084 32.7485
387 4LOO SB4 32.7485
388 4AUA 4AU 32.899
389 2PVF ACP 32.9341
390 5X8I SQZ 33.0409
391 2WU6 DKI 33.0409
392 1OPK P16 33.0409
393 5MJA 7O3 33.1148
394 3GQI ACP 33.1288
395 2OFV 242 33.213
396 5T8O 76Z 33.2378
397 6G33 5ID 33.3333
398 5C03 AGS 33.3333
399 2OO8 RAJ 33.4385
400 4GJ3 0XP 33.4437
401 4K33 ACP 33.5385
402 4UXL 5P8 33.5404
403 5USZ SKE 33.564
404 4Y93 746 33.6257
405 3EKK GS2 33.8762
406 6C7Y ADP 33.9161
407 5EFQ ADP 33.9181
408 3BU5 ATP 33.9869
409 1IR3 ANP 33.9869
410 6GQM F8H 34.1463
411 5WNL STU 34.2105
412 4ASE AV9 34.2105
413 3SXS PP2 34.3284
414 2Y6O 1N1 34.3643
415 3GNI ATP 34.7953
416 5UR1 YY9 35.0482
417 3HMO STU 35.0877
418 3RI1 3RH 35.1438
419 4U0I 0LI 35.2381
420 1BYG STU 35.2518
421 5JKG 6LF 35.6913
422 5JFS 6K0 35.7143
423 2XVD AS6 35.7616
424 4WOV 3SM 35.9621
425 4E1Z 0MX 36.0825
426 1U59 STU 36.2369
427 4YMJ 4EJ 36.5132
428 4BHN BH9 36.5269
429 3E7O 35F 36.5497
430 5TA6 79D 36.5922
431 4EWH T77 36.7273
432 5U6C 7YS 36.8254
433 4AG8 AXI 37.0253
434 3IGO ANP 37.1345
435 3TTI KBI 37.4269
436 5EKO N17 37.4269
437 4IDT T28 38.0117
438 3PTG 932 38.0117
439 4WHZ 3NL 38.0117
440 5N87 N66 38.0192
441 5HES 032 38.1107
442 5FBN 5WF 38.3764
443 4FF8 14S 38.3901
444 3ALN ANP 38.8379
445 2B9I ADP 38.8889
446 2B9H ADP 38.8889
447 2B9J ADP 38.8889
448 2B9F ADP 38.8889
449 5CEO 50D 39
450 3FC2 IBI 39.1045
451 4AT3 LTI 39.1304
452 3G5D 1N1 39.1608
453 5TO8 7FM 39.3617
454 4CSV STI 39.6364
455 3HZT J60 39.7661
456 4ONA UW1 39.7661
457 3SLS ANP 40.1316
458 5VC5 96M 40.1384
459 2V7O DRN 40.1786
460 4QMN DB8 40.9677
461 2HK5 1BM 41.1111
462 6E2O S0L 41.6949
463 4TWP AXI 41.6974
464 2X2M X2M 41.7197
465 4NM5 ADP 41.8129
466 2JLD AG1 41.8129
467 5JGA 6KC 41.9048
468 3BZ3 YAM 42.029
469 3F7Z 34O 42.1053
470 4NST ADP 42.1053
471 3ZRM ZRM 42.1053
472 1CM8 ANP 42.1053
473 2VZ6 FEF 42.1725
474 2WEL K88 42.2018
475 3GC0 AMP 42.2492
476 5H2U 1N1 42.3221
477 6CMJ F6J 42.6791
478 1O9U ADZ 42.6901
479 1K3A ACP 42.8571
480 4I6H 1C8 43.5065
481 2BPM 529 43.6893
482 1ZY5 ANP 43.8944
483 6CZ3 FLJ 43.9394
484 2WEI VGG 44.2509
485 4BCM T7Z 44.5183
486 4BCQ TJF 44.5183
487 4CFU 2WC 44.5545
488 4BCN T9N 44.6667
489 6GUE FB8 44.702
490 5LMK 6ZK 45.1178
491 4AU8 Z3R 45.2703
492 5EH0 5NW 45.3488
493 2A19 ANP 45.4225
494 2F57 23D 45.4259
495 4RFM 3P6 45.4887
496 2ZV2 609 45.6376
497 2VN9 GVD 45.8472
498 1UNH IXM 46.2329
499 3O0G 3O0 46.2329
500 5HQ0 LZ9 46.3576
501 6GU6 1QK 46.3576
502 4FG8 ATP 48.5714
503 4PNI KQQ 48.8304
504 4L9I 8PR 48.8304
505 1PHK ATP 48.9933
506 4WNK 453 49.7076
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