Receptor
PDB id Resolution Class Description Source Keywords
2JDR 2.3 Å EC: 2.7.11.1 STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH THE INHIBITOR A- 443654 HOMO SAPIENS WNT SIGNALING PATHWAY SERINE/THREONINE-PROTEIN KINASE KINASE TRANSFERASE ATP-BINDING PHOSPHORYLATION NUCLEOTIDE-BINDING ALTERNATIVE SPLICING
Ref.: A STRUCTURAL COMPARISON OF INHIBITOR BINDING TO PKB, PKA AND PKA-PKB CHIMERA J.MOL.BIOL. V. 367 882 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY ARG PRO ARG THR THR SER PHE ALA GLU C:3;
Valid;
none;
submit data
1122.23 n/a O=C([...
L20 A:1480;
Valid;
none;
ic50 = 0.5 nM
397.472 C24 H23 N5 O Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JDR 2.3 Å EC: 2.7.11.1 STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH THE INHIBITOR A- 443654 HOMO SAPIENS WNT SIGNALING PATHWAY SERINE/THREONINE-PROTEIN KINASE KINASE TRANSFERASE ATP-BINDING PHOSPHORYLATION NUCLEOTIDE-BINDING ALTERNATIVE SPLICING
Ref.: A STRUCTURAL COMPARISON OF INHIBITOR BINDING TO PKB, PKA AND PKA-PKB CHIMERA J.MOL.BIOL. V. 367 882 2007
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 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
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: GLY ARG PRO ARG THR THR SER PHE ALA GLU; Similar ligands found: 216
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ARG PRO ARG THR THR SER PHE ALA GLU 1 1
2 LEU PRO SER PHE GLU THR ALA LEU 0.612245 0.867647
3 LEU PRO PHE GLU ARG ALA THR VAL MET 0.611111 0.888889
4 LEU PRO PHE GLU ARG ALA THR ILE MET 0.593939 0.876712
5 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.567073 0.928571
6 VAL MET ALA PRO ARG THR LEU PHE LEU 0.561728 0.863014
7 GLY ARG PRO ARG THR THR ZXW PHE ALA GLU 0.560976 0.741573
8 ALA PHE ARG ILE PRO LEU THR ARG 0.56051 0.927536
9 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.552147 0.8
10 ARG THR PHE SER PRO THR TYR GLY LEU 0.552147 0.890411
11 1IP CYS PHE SER LYS PRO ARG 0.54375 0.927536
12 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.5375 0.927536
13 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.535948 0.926471
14 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.533333 0.942029
15 GLY PHE ARG PRO 0.533333 0.848485
16 LEU PRO PHE ASP ARG THR THR ILE MET 0.532934 0.890411
17 DPN PRO DAR DTH NH2 0.531915 0.909091
18 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.531073 0.792208
19 ARG PRO MET THR PHE LYS GLY ALA LEU 0.528736 0.876712
20 VAL PRO LEU ARG PRO MET THR TYR 0.518293 0.853333
21 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.511494 0.863014
22 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.511494 0.914286
23 ASP ILE ALA TYR TYR THR SER GLU PRO 0.509804 0.808219
24 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.509317 0.969697
25 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.508876 0.805556
26 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.502857 0.915493
27 LEU PRO PHE GLU LYS SER THR VAL MET 0.5 0.833333
28 SER SER ILE GLU PHE ALA ARG LEU 0.5 0.753623
29 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.5 0.720588
30 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.497355 0.853333
31 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.497076 0.835616
32 MET CYS PRO ARG MET THR ALA VAL MET 0.496933 0.861111
33 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.494186 0.780822
34 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.493827 0.863014
35 ALA GLN PHE SER ALA SER ALA SER ARG 0.493056 0.787879
36 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.491429 0.901408
37 ARG SEP PRO VAL PHE SER 0.490798 0.835616
38 SER ALA PRO ASP THR ARG PRO ALA 0.490323 0.941176
39 SER GLU ILE GLU PHE ALA ARG LEU 0.490323 0.73913
40 PHE ASN ARG PRO VAL 0.490066 0.882353
41 DPN PRO DAR ILE NH2 0.489655 0.808824
42 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.488095 0.902778
43 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.487179 0.75
44 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.486339 0.866667
45 ARG PHE PRO LEU THR PHE GLY TRP 0.486034 0.876712
46 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.485714 0.927536
47 SER SER TYR ARG ARG PRO VAL GLY ILE 0.48503 0.902778
48 LYS THR PHE PRO PRO THR GLU PRO LYS 0.484663 0.880597
49 ILE SER PRO ARG THR LEU ASP ALA TRP 0.483696 0.90411
50 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.479769 0.810811
51 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.47929 0.767123
52 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.478788 0.830986
53 DPN PRO ARG 0.478261 0.818182
54 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.477707 0.882353
55 ARG TYR PRO LEU THR PHE GLY TRP 0.475676 0.853333
56 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.475138 0.890411
57 ARG PRO MET THR TYR LYS GLY ALA LEU 0.475138 0.842105
58 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.475 0.876712
59 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.474576 0.914286
60 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.473684 0.821918
61 ILE THR ASP GLN VAL PRO PHE SER VAL 0.473054 0.855072
62 CYS THR PRO SER ARG 0.472603 0.910448
63 LEU SER SER PRO VAL THR LYS SER PHE 0.472393 0.852941
64 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.471591 0.853333
65 ARG VAL ALA SER PRO THR SER GLY VAL 0.471338 0.940298
66 GLY PHE GLU PRO 0.470588 0.757576
67 GLY ASN PHE LEU GLN SER ARG 0.470588 0.768116
68 DPN PRO DAR CYS NH2 0.468966 0.80597
69 ARG ARG ARG GLU ARG SER PRO THR ARG 0.468354 0.954545
70 LYS PRO VAL LEU ARG THR ALA 0.468354 0.897059
71 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.467066 0.855072
72 ALA PRO ASP THR ARG PRO 0.466667 0.926471
73 ALA MET ALA PRO ARG THR LEU LEU LEU 0.465409 0.835616
74 ALA PRO ASP THR ARG PRO ALA PRO 0.464052 0.926471
75 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.463687 0.902778
76 GLY MET PRO ARG GLY ALA 0.463576 0.791667
77 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.463277 0.90411
78 TYR PRO LYS ARG ILE ALA 0.462963 0.84507
79 ALA ARG THR GLU LEU TYR ARG SER LEU 0.462025 0.760563
80 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.461538 0.72
81 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.461111 0.927536
82 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.461078 0.842857
83 HIS HIS ALA SER PRO ARG LYS 0.458333 0.842857
84 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.458333 0.716216
85 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.458101 0.810127
86 LEU PRO PHE ASP LYS SER THR ILE MET 0.457627 0.821918
87 GLY ARG PHE GLN VAL THR 0.456376 0.731343
88 ALA ARG MLZ SER ALA PRO ALA THR 0.45625 0.887324
89 LEU GLU LYS ALA ARG GLY SER THR TYR 0.45614 0.788732
90 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.453125 0.878378
91 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.452941 0.898551
92 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.451807 0.763158
93 GLY VAL VAL ALA SER GLN PRO ALA ARG VAL 0.45098 0.820895
94 SER ARG ASP HIS SER ARG THR PRO MET 0.449438 0.878378
95 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.449102 0.833333
96 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.448052 0.797101
97 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.447205 0.830986
98 GLU THR VAL ARG PHE GLN SER ASP 0.447205 0.776119
99 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.446429 0.739726
100 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.446429 0.739726
101 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.446237 0.797468
102 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.445783 0.9
103 LEU PHE GLY TYR PRO VAL TYR VAL 0.445122 0.739726
104 PRO SER ILE ASP ARG SER THR LYS PRO 0.444444 0.927536
105 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.443787 0.813333
106 PHE PRO THR LYS ASP VAL ALA LEU 0.443787 0.867647
107 ASN ARG PRO ILE LEU SER LEU 0.443038 0.885714
108 LEU PRO PHE ASP LYS THR THR ILE MET 0.442529 0.808219
109 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.442529 0.901408
110 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.442529 0.805556
111 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.442424 0.802817
112 SER PRO ILE VAL PRO SER PHE ASP MET 0.441176 0.797297
113 ARG VAL LEU PHE GLU ALA MET 0.440994 0.666667
114 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.440994 0.898551
115 ARG VAL ALA SEP PRO THR SER GLY VAL 0.440476 0.863014
116 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.440252 0.898551
117 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.440217 0.878378
118 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.439394 0.855263
119 SER HIS PRO ARG PRO ILE ARG VAL 0.43787 0.875
120 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.437086 0.720588
121 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.436047 0.794118
122 PRO ALA PRO PHE ALA SER ALA 0.435897 0.823529
123 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.435583 0.941176
124 GLY GLY CYS PHE SER LYS PRO LYS MYR 0.435028 0.816901
125 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.434524 0.797297
126 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.434286 0.716216
127 ASP ILE ASN TYS TYS THR SER GLU PRO 0.433735 0.681818
128 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.432584 0.743243
129 GLY THR SER SER PRO SER ALA ASP 0.432432 0.848485
130 ALA THR VAL ARG THR TYR SER CYS 0.432258 0.732394
131 PHE ASN PHE PRO GLN ILE THR 0.432099 0.802817
132 SER PRO LYS ARG ILE ALA 0.431373 0.895522
133 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.431034 0.791667
134 GLU ALA ASP PRO THR GLY HIS SER TYR 0.430939 0.847222
135 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.430303 0.842857
136 ARG VAL SER PRO SER THR SER TYR THR PRO 0.428571 0.814286
137 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.428571 0.794521
138 ASP ILE ASN TYR TYR THR SER GLU PRO 0.428571 0.797297
139 ASP ALA GLU PHE ARG HIS ASP 0.427632 0.712121
140 ACE GLN GLU ARG GLU VAL PRO CYS 0.426752 0.826087
141 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.426035 0.901408
142 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.426035 0.694444
143 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.426035 0.774648
144 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.426035 0.810811
145 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.425641 0.837838
146 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.42515 0.828571
147 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.425 0.838235
148 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.424731 0.808219
149 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.424242 0.846154
150 PRO SER TYR SEP PRO THR SEP PRO SER 0.424242 0.786667
151 ARG PRO LYS ARG ILE ALA 0.424051 0.838235
152 SAC ARG GLY THR GLN THR GLU 0.423841 0.761194
153 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.423077 0.768116
154 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.422886 0.842105
155 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.422857 0.819444
156 GLY SER ASP PRO PHE LYS 0.422078 0.863636
157 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.421875 0.88
158 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.421687 0.808219
159 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.421687 0.805556
160 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.421384 0.808824
161 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.421384 0.838235
162 GLN ALA SER TPO PRO ARG NIT 0.421348 0.802469
163 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.420513 0.857143
164 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.419753 0.767123
165 THR PRO ARG ARG SER MLZ SER ALA 0.419355 0.873239
166 GLU PRO GLY GLY SER ARG 0.418301 0.909091
167 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.41791 0.846154
168 ALA ARG SER HIS SEP TYR PRO ALA 0.417582 0.820513
169 GLY ASN TYR SER PHE TYR ALA LEU 0.417219 0.608108
170 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.417178 0.911765
171 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.416667 0.810811
172 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.416667 0.915493
173 ACE ALA ARG THR GLU VAL TYR NH2 0.416667 0.728571
174 ALA ALA ARG KCR SER ALA PRO ALA 0.416667 0.897059
175 ALA THR ARG ASN PHE SER GLY 0.416667 0.791045
176 SER THR SEP PRO THR PHE ASN LYS 0.41573 0.821918
177 THR PRO PRO SER PRO PHE 0.414966 0.850746
178 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.414773 0.913043
179 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.414773 0.805556
180 GLY ASP GLU VAL LYS VAL PHE ARG 0.414634 0.746269
181 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.414201 0.794521
182 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.414013 0.619718
183 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.412791 0.791667
184 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.412791 0.830986
185 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.412791 0.830986
186 GLU PHE SER PRO 0.412587 0.818182
187 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.4125 0.681159
188 PHE SER ALA PTR PRO SER GLU GLU ASP 0.412121 0.74026
189 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.412088 0.734177
190 ACE GLU ALA GLN THR ARG LEU 0.410596 0.695652
191 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.410405 0.643678
192 5JP PRO LYS ARG ILE ALA 0.409396 0.855072
193 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.409357 0.684932
194 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.409357 0.746835
195 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.406593 0.780822
196 GLU ARG THR ILE PRO ILE THR ARG GLU 0.40625 0.897059
197 N7P THR SEP PRO SER TYR SET 0.406061 0.766234
198 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.405882 0.816901
199 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.405714 0.740741
200 PRO THR GLU PUK ARG GLU 0.405714 0.838235
201 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.405405 0.794872
202 ILE MET ASP GLN VAL PRO PHE SER VAL 0.404494 0.794521
203 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.403409 0.875
204 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.403315 0.773333
205 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.402439 0.71831
206 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.402367 0.743243
207 PRO LEU GLU PSA ARG LEU 0.402367 0.852941
208 ARG ARG ALA SEP ALA PRO LEU PRO 0.402367 0.776316
209 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.402235 0.819444
210 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.402174 0.797297
211 ALA THR PRO PHE GLN GLU 0.401408 0.80303
212 GLU LYS PRO SER SER SER 0.401361 0.833333
213 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.401163 0.769231
214 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.401099 0.756757
215 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.4 0.855263
216 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.4 0.866667
Ligand no: 2; Ligand: L20; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 L20 1 1
2 SS3 0.67033 0.954545
3 SS4 0.634409 0.875
4 SS5 0.544643 0.84
5 4EA 0.524752 0.8
6 EAZ 0.417476 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JDR; Ligand: GLY ARG PRO ARG THR THR SER PHE ALA GLU; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 2jdr.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 4UX9 ANP 17.2515
2 6FYV 3NG 29.0801
3 5Y86 HRM 29.5322
4 4K33 ACP 32.3077
5 1BYG STU 35.6115
6 2A19 ANP 36.9718
7 4NM5 ADP 38.0117
8 2X2M X2M 38.8535
9 2V7O DRN 39.5833
10 2ZV2 609 44.9664
11 2VN9 GVD 45.5149
12 4CFU 2WC 45.8746
13 4BCN T9N 46
14 6GUE FB8 46.0265
Pocket No.: 2; Query (leader) PDB : 2JDR; Ligand: L20; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 2jdr.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 4UX9 ANP 17.2515
2 6FYV 3NG 29.0801
3 5Y86 HRM 29.5322
4 4K33 ACP 32.3077
5 1BYG STU 35.6115
6 2A19 ANP 36.9718
7 4NM5 ADP 38.0117
8 2X2M X2M 38.8535
9 2V7O DRN 39.5833
10 2ZV2 609 44.9664
11 2VN9 GVD 45.5149
12 4CFU 2WC 45.8746
13 4BCN T9N 46
14 6GUE FB8 46.0265
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