Receptor
PDB id Resolution Class Description Source Keywords
2C1A 1.95 Å EC: 2.7.11.11 STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLE THYL)AMIDE BOS TAURUS TRANSFERASE/INHIBITOR COMPLEX (TRANSFERASE-INHIBITOR) ATP-CAMP PHOSPHORYLATION TRANSFERASE SERINE/THREONINE-PROTEIPROTEIN KINASE INHIBITOR TRANSFERASE-INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF ISOQUINOLINE-5-SULFONAMID INHIBITORS OF PROTEIN KINASE B. BIOORG. MED. CHEM. V. 14 1255 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
I5S A:1351;
Valid;
none;
ic50 = 0.17 uM
419.925 C20 H22 Cl N3 O3 S c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GU8 2.2 Å EC: 2.7.11.11 DISCOVERY OF 2-PYRIMIDYL-5-AMIDOTHIOPHENES AS NOVEL AND POTENT INHIBITORS FOR AKT: SYNTHESIS AND SAR STUDIES HOMO SAPIENS CAMP-DEPENDENT PROTEIN KINASE PKA AKT KINASE DRUG DESIGN TERNARY COMPLEX SIGNALING PROTEIN TRANSFERASE/INHIBITOR COMPLEX
Ref.: DISCOVERY OF 2-PYRIMIDYL-5-AMIDOTHIOPHENES AS POTENT INHIBITORS FOR AKT: SYNTHESIS AND SAR STUDIES BIOORG.MED.CHEM.LETT. V. 16 4163 2006
Members (120)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4XW5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2UW5 ic50 = 34 nM GVN C17 H16 Cl N3 c1cc(ccc1c....
3 2JDV - L20 C24 H23 N5 O Cc1c2cc(cc....
4 2VNY - M02 C10 H14 N6 c1[nH]c2c(....
5 4IE9 - PZX C11 H11 N3 O2 Cc1cc(n[nH....
6 3FJQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 2VO6 - M05 C18 H21 Cl N5 c1cc(ccc1C....
8 4UJ9 - S3N C20 H16 F3 N3 O2 c1cc(ccc1C....
9 1YDR Ki = 3 uM IQP C14 H17 N3 O2 S C[C@H]1CNC....
10 2C1A ic50 = 0.17 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
11 4UJA - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
12 2UW0 - GVK C22 H20 Cl N5 c1cc(ccc1c....
13 4DFX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 3L9L ic50 = 167 nM L9L C21 H19 F3 N4 O S c1cc(ccc1C....
15 3X2V - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3MVJ ic50 = 3200 nM XFE C11 H15 N5 Cc1c[nH]c2....
17 4HPU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 4C35 ic50 = 0.56 uM NU3 C14 H11 N3 O2 c1cc(c2c(c....
19 4C38 ic50 = 17.4 nM VUP C11 H12 N6 O CCn1c2cc(n....
20 3ZO4 ic50 = 149 nM QWI C20 H24 N6 c1ccc(cc1)....
21 2OJF ic50 = 15 nM 4PY C22 H20 N6 O c1c(cncc1O....
22 4XW4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2GNF Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
24 2JDS ic50 = 27 nM L20 C24 H23 N5 O Cc1c2cc(cc....
25 3E8E - G98 C24 H29 N7 O3 CCn1c2cc(n....
26 1SVG ic50 = 2 nM I04 C27 H27 F N4 O5 COc1ccc(c(....
27 2UW3 ic50 = 80 uM GVG C10 H10 N2 Cc1c(c[nH]....
28 3L9N - L9N C19 H20 N6 S Cc1ccc(cc1....
29 2UZW Kd = 5 nM SS4 C22 H21 Br N4 O Cc1c2cc(cc....
30 3X2W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 2GNJ Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
32 2VO0 - M03 C18 H20 Cl N5 c1cc(ccc1C....
33 1L3R - AF3 Al F3 F[Al](F)F
34 4O21 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6E99 ic50 = 1 uM J0G C23 H26 N4 O2 C[C@H](c1c....
36 1XH5 Kd = 3400 nM R68 C33 H38 F N5 O4 CC1(CCCN[C....
37 2JDT - I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
38 2ERZ Ki = 2.2 uM HFS C14 H17 N3 O3 S c1cc2c(ccn....
39 1Q8W Kd = 5.7 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
40 1STC Ki = 8 nM STU C28 H26 N4 O3 C[C@@]12[C....
41 5UZK Ki = 180 nM 504 C26 H29 N5 O2 S c1cc(cc(c1....
42 4IAZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 2UVX - GVH C7 H6 N2 c1cc2cc[nH....
44 4YXR - 0RW C8 H8 N2 Cc1c2ccccc....
45 1RDQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 4YXS - EMU C12 H11 N5 c1ccc(cc1)....
47 1Q8T Kd = 17.5 uM Y27 C14 H21 N3 O C[C@H](C1C....
48 4IAI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 2UW4 ic50 = 5.2 uM L15 C12 H15 N3 Cc1c(c[nH]....
50 2GNI Ki = 2280 nM M77 C14 H17 N3 O2 S c1cc2cnccc....
51 2UVY - GVI C13 H13 N5 CNCc1ccc(c....
52 1CDK - MYR C14 H28 O2 CCCCCCCCCC....
53 5VIB ic50 = 0.102 uM 9D1 C25 H26 N4 O S c1cc(cc(c1....
54 2C1B ic50 = 0.4 uM CQP C21 H22 Cl N3 O3 S c1cc2cnccc....
55 2UW8 ic50 = 77 uM GVQ C14 H14 Cl N c1ccc(cc1)....
56 3AMA Ki = 0.297 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
57 2GNH Ki = 149 nM H52 C16 H21 N3 O2 S Cc1cncc2c1....
58 4IB0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 1SVE ic50 = 5 nM I01 C27 H26 F N3 O6 COc1ccc(c(....
60 1XH4 Kd = 34 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
61 2VO7 ic50 = 15 nM M05 C18 H21 Cl N5 c1cc(ccc1C....
62 2UZU ic50 = 0.16 nM L20 C24 H23 N5 O Cc1c2cc(cc....
63 4AXA - RKD C17 H17 Cl N3 O c1cc(ccc1c....
64 2F7E ic50 = 1.3 nM 2EA C25 H22 N4 O c1ccc2c(c1....
65 1XH8 ic50 = 1700 nM R55 C33 H39 N5 O4 CC1(CCN(CC....
66 3DNE - LL1 C12 H9 N3 c1ccc2c(c1....
67 4DG0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 4C34 - STU C28 H26 N4 O3 C[C@@]12[C....
69 4IAC - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70 2UZT ic50 = 14 nM SS3 C22 H22 N4 O Cc1c2cc(cc....
71 1JBP - OCT C8 H18 CCCCCCCC
72 1ATP Kd = 60 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
73 3OW3 ic50 = 742 nM SMY C22 H26 N6 O S C[C@H]1c2c....
74 4IB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 3ZO3 - QNI C14 H20 N6 c1[nH]c2c(....
76 4C37 ic50 = 19.7 nM Z21 C10 H9 Br N6 O CCn1c2cc(n....
77 3E8C - G96 C24 H27 N7 O3 CCn1c2cc(n....
78 1Q8U Kd = 1.1 uM H52 C16 H21 N3 O2 S Cc1cncc2c1....
79 4Z83 - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
80 1YDT Ki = 48 nM IQB C20 H20 Br N3 O2 S c1cc2cnccc....
81 3L9M - L9M C20 H22 N6 S Cc1ccc(cc1....
82 3AMB Ki = 0.66 uM VX6 C23 H28 N8 O S Cc1cc([nH]....
83 3DND - LL2 C10 H10 N2 S c1ccc(cc1)....
84 4IAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
85 2UW6 ic50 = 0.28 uM GVO C17 H16 Cl N3 c1cc(ccc1c....
86 1XH7 Kd = 150 nM R96 C33 H39 N5 O4 CC1(CCCN(C....
87 3X2U - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
88 1XHA - R68 C33 H38 F N5 O4 CC1(CCCN[C....
89 4IAF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 4IAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3ZO1 ic50 = 1 uM SIJ C14 H20 N6 c1[nH]c2c(....
92 4HPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
93 4UJ1 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
94 2OH0 ic50 = 18 nM 2PY C23 H21 N5 O c1cc2c(cc1....
95 4WB5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
96 2F7X ic50 = 14 nM 4EA C23 H22 N4 O c1ccc2c(c1....
97 2UVZ - GVJ C18 H15 N5 c1ccc(cc1)....
98 3NX8 - IPH C6 H6 O c1ccc(cc1)....
99 2UW7 ic50 = 18 nM GVP C20 H20 Cl N3 c1cc(ccc1c....
100 4Z84 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
101 1XH6 Kd = 48 nM R94 C31 H35 N5 O4 c1cc(ccc1C....
102 2VNW - M01 C11 H16 N6 c1[nH]c2c(....
103 1FMO Ki = 2.3 nM ADN C10 H13 N5 O4 c1nc(c2c(n....
104 2UZV ic50 > 3 uM SS5 C29 H34 N4 O2 Cc1c2cc(cc....
105 4UJ2 - NVV C19 H16 I N3 O2 c1cc(cc(c1....
106 4IB1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
107 2QUR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
108 4XW6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
109 5VI9 - 9D4 C19 H14 F N3 S c1cc(cc(c1....
110 1XH9 Kd = 17 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
111 2GU8 ic50 = 0.1 nM 796 C19 H19 Cl2 N5 O S CNc1nccc(n....
112 2VO3 - M04 C19 H22 Cl N5 c1cc(ccc1C....
113 4WB8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3ZO2 ic50 = 80 nM 15I C14 H20 N6 c1[nH]c2c(....
115 1SVH ic50 = 360 nM I08 C28 H28 F N3 O4 COc1ccc(c(....
116 1YDS Ki = 1.2 uM IQS C12 H15 N3 O2 S CNCCNS(=O)....
117 4IAY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
118 4C36 ic50 = 19.8 nM ZO9 C13 H13 N5 O c1ccc2c(c1....
119 4UJB - 8BQ C19 H16 F N3 O2 c1cc(cc(c1....
120 5VHB - 9CY C21 H20 N2 O2 c1ccc(cc1)....
70% Homology Family (121)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4XW5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2UW5 ic50 = 34 nM GVN C17 H16 Cl N3 c1cc(ccc1c....
3 2JDV - L20 C24 H23 N5 O Cc1c2cc(cc....
4 2VNY - M02 C10 H14 N6 c1[nH]c2c(....
5 4IE9 - PZX C11 H11 N3 O2 Cc1cc(n[nH....
6 3FJQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 2VO6 - M05 C18 H21 Cl N5 c1cc(ccc1C....
8 4UJ9 - S3N C20 H16 F3 N3 O2 c1cc(ccc1C....
9 1YDR Ki = 3 uM IQP C14 H17 N3 O2 S C[C@H]1CNC....
10 2C1A ic50 = 0.17 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
11 4UJA - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
12 2UW0 - GVK C22 H20 Cl N5 c1cc(ccc1c....
13 4DFX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 3L9L ic50 = 167 nM L9L C21 H19 F3 N4 O S c1cc(ccc1C....
15 3X2V - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3MVJ ic50 = 3200 nM XFE C11 H15 N5 Cc1c[nH]c2....
17 4HPU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 4C35 ic50 = 0.56 uM NU3 C14 H11 N3 O2 c1cc(c2c(c....
19 4C38 ic50 = 17.4 nM VUP C11 H12 N6 O CCn1c2cc(n....
20 3ZO4 ic50 = 149 nM QWI C20 H24 N6 c1ccc(cc1)....
21 2OJF ic50 = 15 nM 4PY C22 H20 N6 O c1c(cncc1O....
22 4XW4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2GNF Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
24 2JDS ic50 = 27 nM L20 C24 H23 N5 O Cc1c2cc(cc....
25 3E8E - G98 C24 H29 N7 O3 CCn1c2cc(n....
26 1SVG ic50 = 2 nM I04 C27 H27 F N4 O5 COc1ccc(c(....
27 2UW3 ic50 = 80 uM GVG C10 H10 N2 Cc1c(c[nH]....
28 3L9N - L9N C19 H20 N6 S Cc1ccc(cc1....
29 2UZW Kd = 5 nM SS4 C22 H21 Br N4 O Cc1c2cc(cc....
30 3X2W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 2GNJ Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
32 2VO0 - M03 C18 H20 Cl N5 c1cc(ccc1C....
33 1L3R - AF3 Al F3 F[Al](F)F
34 4O21 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6E99 ic50 = 1 uM J0G C23 H26 N4 O2 C[C@H](c1c....
36 1XH5 Kd = 3400 nM R68 C33 H38 F N5 O4 CC1(CCCN[C....
37 2JDT - I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
38 2ERZ Ki = 2.2 uM HFS C14 H17 N3 O3 S c1cc2c(ccn....
39 1Q8W Kd = 5.7 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
40 1STC Ki = 8 nM STU C28 H26 N4 O3 C[C@@]12[C....
41 5UZK Ki = 180 nM 504 C26 H29 N5 O2 S c1cc(cc(c1....
42 4IAZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 2UVX - GVH C7 H6 N2 c1cc2cc[nH....
44 4YXR - 0RW C8 H8 N2 Cc1c2ccccc....
45 1RDQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 4YXS - EMU C12 H11 N5 c1ccc(cc1)....
47 1Q8T Kd = 17.5 uM Y27 C14 H21 N3 O C[C@H](C1C....
48 4IAI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 2UW4 ic50 = 5.2 uM L15 C12 H15 N3 Cc1c(c[nH]....
50 2GNI Ki = 2280 nM M77 C14 H17 N3 O2 S c1cc2cnccc....
51 2UVY - GVI C13 H13 N5 CNCc1ccc(c....
52 1CDK - MYR C14 H28 O2 CCCCCCCCCC....
53 5VIB ic50 = 0.102 uM 9D1 C25 H26 N4 O S c1cc(cc(c1....
54 2C1B ic50 = 0.4 uM CQP C21 H22 Cl N3 O3 S c1cc2cnccc....
55 2UW8 ic50 = 77 uM GVQ C14 H14 Cl N c1ccc(cc1)....
56 3AMA Ki = 0.297 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
57 2GNH Ki = 149 nM H52 C16 H21 N3 O2 S Cc1cncc2c1....
58 4IB0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 1SVE ic50 = 5 nM I01 C27 H26 F N3 O6 COc1ccc(c(....
60 1XH4 Kd = 34 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
61 2VO7 ic50 = 15 nM M05 C18 H21 Cl N5 c1cc(ccc1C....
62 2UZU ic50 = 0.16 nM L20 C24 H23 N5 O Cc1c2cc(cc....
63 4AXA - RKD C17 H17 Cl N3 O c1cc(ccc1c....
64 2F7E ic50 = 1.3 nM 2EA C25 H22 N4 O c1ccc2c(c1....
65 1XH8 ic50 = 1700 nM R55 C33 H39 N5 O4 CC1(CCN(CC....
66 3DNE - LL1 C12 H9 N3 c1ccc2c(c1....
67 4DG0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 4C34 - STU C28 H26 N4 O3 C[C@@]12[C....
69 4IAC - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70 2UZT ic50 = 14 nM SS3 C22 H22 N4 O Cc1c2cc(cc....
71 1JBP - OCT C8 H18 CCCCCCCC
72 1ATP Kd = 60 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
73 3OW3 ic50 = 742 nM SMY C22 H26 N6 O S C[C@H]1c2c....
74 4IB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 3ZO3 - QNI C14 H20 N6 c1[nH]c2c(....
76 4C37 ic50 = 19.7 nM Z21 C10 H9 Br N6 O CCn1c2cc(n....
77 3E8C - G96 C24 H27 N7 O3 CCn1c2cc(n....
78 1Q8U Kd = 1.1 uM H52 C16 H21 N3 O2 S Cc1cncc2c1....
79 4Z83 - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
80 1YDT Ki = 48 nM IQB C20 H20 Br N3 O2 S c1cc2cnccc....
81 3L9M - L9M C20 H22 N6 S Cc1ccc(cc1....
82 3AMB Ki = 0.66 uM VX6 C23 H28 N8 O S Cc1cc([nH]....
83 3DND - LL2 C10 H10 N2 S c1ccc(cc1)....
84 4IAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
85 2UW6 ic50 = 0.28 uM GVO C17 H16 Cl N3 c1cc(ccc1c....
86 1XH7 Kd = 150 nM R96 C33 H39 N5 O4 CC1(CCCN(C....
87 3X2U - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
88 1XHA - R68 C33 H38 F N5 O4 CC1(CCCN[C....
89 4IAF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 4IAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3ZO1 ic50 = 1 uM SIJ C14 H20 N6 c1[nH]c2c(....
92 4HPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
93 4UJ1 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
94 2OH0 ic50 = 18 nM 2PY C23 H21 N5 O c1cc2c(cc1....
95 4WB5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
96 2F7X ic50 = 14 nM 4EA C23 H22 N4 O c1ccc2c(c1....
97 2UVZ - GVJ C18 H15 N5 c1ccc(cc1)....
98 3NX8 - IPH C6 H6 O c1ccc(cc1)....
99 2UW7 ic50 = 18 nM GVP C20 H20 Cl N3 c1cc(ccc1c....
100 4Z84 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
101 1XH6 Kd = 48 nM R94 C31 H35 N5 O4 c1cc(ccc1C....
102 2VNW - M01 C11 H16 N6 c1[nH]c2c(....
103 1FMO Ki = 2.3 nM ADN C10 H13 N5 O4 c1nc(c2c(n....
104 2UZV ic50 > 3 uM SS5 C29 H34 N4 O2 Cc1c2cc(cc....
105 4UJ2 - NVV C19 H16 I N3 O2 c1cc(cc(c1....
106 4IB1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
107 2QUR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
108 4XW6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
109 5VI9 - 9D4 C19 H14 F N3 S c1cc(cc(c1....
110 1XH9 Kd = 17 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
111 2GU8 ic50 = 0.1 nM 796 C19 H19 Cl2 N5 O S CNc1nccc(n....
112 2VO3 - M04 C19 H22 Cl N5 c1cc(ccc1C....
113 4WB8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3ZO2 ic50 = 80 nM 15I C14 H20 N6 c1[nH]c2c(....
115 1SVH ic50 = 360 nM I08 C28 H28 F N3 O4 COc1ccc(c(....
116 1YDS Ki = 1.2 uM IQS C12 H15 N3 O2 S CNCCNS(=O)....
117 4IAY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
118 4C36 ic50 = 19.8 nM ZO9 C13 H13 N5 O c1ccc2c(c1....
119 4UJB - 8BQ C19 H16 F N3 O2 c1cc(cc(c1....
120 5VHB - 9CY C21 H20 N2 O2 c1ccc(cc1)....
121 4WB7 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (121)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4XW5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2UW5 ic50 = 34 nM GVN C17 H16 Cl N3 c1cc(ccc1c....
3 2JDV - L20 C24 H23 N5 O Cc1c2cc(cc....
4 2VNY - M02 C10 H14 N6 c1[nH]c2c(....
5 4IE9 - PZX C11 H11 N3 O2 Cc1cc(n[nH....
6 3FJQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 2VO6 - M05 C18 H21 Cl N5 c1cc(ccc1C....
8 4UJ9 - S3N C20 H16 F3 N3 O2 c1cc(ccc1C....
9 1YDR Ki = 3 uM IQP C14 H17 N3 O2 S C[C@H]1CNC....
10 2C1A ic50 = 0.17 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
11 4UJA - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
12 2UW0 - GVK C22 H20 Cl N5 c1cc(ccc1c....
13 4DFX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 3L9L ic50 = 167 nM L9L C21 H19 F3 N4 O S c1cc(ccc1C....
15 3X2V - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3MVJ ic50 = 3200 nM XFE C11 H15 N5 Cc1c[nH]c2....
17 4HPU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 4C35 ic50 = 0.56 uM NU3 C14 H11 N3 O2 c1cc(c2c(c....
19 4C38 ic50 = 17.4 nM VUP C11 H12 N6 O CCn1c2cc(n....
20 3ZO4 ic50 = 149 nM QWI C20 H24 N6 c1ccc(cc1)....
21 2OJF ic50 = 15 nM 4PY C22 H20 N6 O c1c(cncc1O....
22 4XW4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2GNF Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
24 2JDS ic50 = 27 nM L20 C24 H23 N5 O Cc1c2cc(cc....
25 3E8E - G98 C24 H29 N7 O3 CCn1c2cc(n....
26 1SVG ic50 = 2 nM I04 C27 H27 F N4 O5 COc1ccc(c(....
27 2UW3 ic50 = 80 uM GVG C10 H10 N2 Cc1c(c[nH]....
28 3L9N - L9N C19 H20 N6 S Cc1ccc(cc1....
29 2UZW Kd = 5 nM SS4 C22 H21 Br N4 O Cc1c2cc(cc....
30 3X2W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 2GNJ Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
32 2VO0 - M03 C18 H20 Cl N5 c1cc(ccc1C....
33 1L3R - AF3 Al F3 F[Al](F)F
34 4O21 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6E99 ic50 = 1 uM J0G C23 H26 N4 O2 C[C@H](c1c....
36 1XH5 Kd = 3400 nM R68 C33 H38 F N5 O4 CC1(CCCN[C....
37 2JDT - I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
38 2ERZ Ki = 2.2 uM HFS C14 H17 N3 O3 S c1cc2c(ccn....
39 1Q8W Kd = 5.7 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
40 1STC Ki = 8 nM STU C28 H26 N4 O3 C[C@@]12[C....
41 5UZK Ki = 180 nM 504 C26 H29 N5 O2 S c1cc(cc(c1....
42 4IAZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 2UVX - GVH C7 H6 N2 c1cc2cc[nH....
44 4YXR - 0RW C8 H8 N2 Cc1c2ccccc....
45 1RDQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 4YXS - EMU C12 H11 N5 c1ccc(cc1)....
47 1Q8T Kd = 17.5 uM Y27 C14 H21 N3 O C[C@H](C1C....
48 4IAI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 2UW4 ic50 = 5.2 uM L15 C12 H15 N3 Cc1c(c[nH]....
50 2GNI Ki = 2280 nM M77 C14 H17 N3 O2 S c1cc2cnccc....
51 2UVY - GVI C13 H13 N5 CNCc1ccc(c....
52 1CDK - MYR C14 H28 O2 CCCCCCCCCC....
53 5VIB ic50 = 0.102 uM 9D1 C25 H26 N4 O S c1cc(cc(c1....
54 2C1B ic50 = 0.4 uM CQP C21 H22 Cl N3 O3 S c1cc2cnccc....
55 2UW8 ic50 = 77 uM GVQ C14 H14 Cl N c1ccc(cc1)....
56 3AMA Ki = 0.297 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
57 2GNH Ki = 149 nM H52 C16 H21 N3 O2 S Cc1cncc2c1....
58 4IB0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 1SVE ic50 = 5 nM I01 C27 H26 F N3 O6 COc1ccc(c(....
60 1XH4 Kd = 34 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
61 2VO7 ic50 = 15 nM M05 C18 H21 Cl N5 c1cc(ccc1C....
62 2UZU ic50 = 0.16 nM L20 C24 H23 N5 O Cc1c2cc(cc....
63 4AXA - RKD C17 H17 Cl N3 O c1cc(ccc1c....
64 2F7E ic50 = 1.3 nM 2EA C25 H22 N4 O c1ccc2c(c1....
65 1XH8 ic50 = 1700 nM R55 C33 H39 N5 O4 CC1(CCN(CC....
66 3DNE - LL1 C12 H9 N3 c1ccc2c(c1....
67 4DG0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 4C34 - STU C28 H26 N4 O3 C[C@@]12[C....
69 4IAC - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70 2UZT ic50 = 14 nM SS3 C22 H22 N4 O Cc1c2cc(cc....
71 1JBP - OCT C8 H18 CCCCCCCC
72 1ATP Kd = 60 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
73 3OW3 ic50 = 742 nM SMY C22 H26 N6 O S C[C@H]1c2c....
74 4IB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 3ZO3 - QNI C14 H20 N6 c1[nH]c2c(....
76 4C37 ic50 = 19.7 nM Z21 C10 H9 Br N6 O CCn1c2cc(n....
77 3E8C - G96 C24 H27 N7 O3 CCn1c2cc(n....
78 1Q8U Kd = 1.1 uM H52 C16 H21 N3 O2 S Cc1cncc2c1....
79 4Z83 - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
80 1YDT Ki = 48 nM IQB C20 H20 Br N3 O2 S c1cc2cnccc....
81 3L9M - L9M C20 H22 N6 S Cc1ccc(cc1....
82 3AMB Ki = 0.66 uM VX6 C23 H28 N8 O S Cc1cc([nH]....
83 3DND - LL2 C10 H10 N2 S c1ccc(cc1)....
84 4IAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
85 2UW6 ic50 = 0.28 uM GVO C17 H16 Cl N3 c1cc(ccc1c....
86 1XH7 Kd = 150 nM R96 C33 H39 N5 O4 CC1(CCCN(C....
87 3X2U - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
88 1XHA - R68 C33 H38 F N5 O4 CC1(CCCN[C....
89 4IAF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 4IAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3ZO1 ic50 = 1 uM SIJ C14 H20 N6 c1[nH]c2c(....
92 4HPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
93 4UJ1 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
94 2OH0 ic50 = 18 nM 2PY C23 H21 N5 O c1cc2c(cc1....
95 4WB5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
96 2F7X ic50 = 14 nM 4EA C23 H22 N4 O c1ccc2c(c1....
97 2UVZ - GVJ C18 H15 N5 c1ccc(cc1)....
98 3NX8 - IPH C6 H6 O c1ccc(cc1)....
99 2UW7 ic50 = 18 nM GVP C20 H20 Cl N3 c1cc(ccc1c....
100 4Z84 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
101 1XH6 Kd = 48 nM R94 C31 H35 N5 O4 c1cc(ccc1C....
102 2VNW - M01 C11 H16 N6 c1[nH]c2c(....
103 1FMO Ki = 2.3 nM ADN C10 H13 N5 O4 c1nc(c2c(n....
104 2UZV ic50 > 3 uM SS5 C29 H34 N4 O2 Cc1c2cc(cc....
105 4UJ2 - NVV C19 H16 I N3 O2 c1cc(cc(c1....
106 4IB1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
107 2QUR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
108 4XW6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
109 5VI9 - 9D4 C19 H14 F N3 S c1cc(cc(c1....
110 1XH9 Kd = 17 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
111 2GU8 ic50 = 0.1 nM 796 C19 H19 Cl2 N5 O S CNc1nccc(n....
112 2VO3 - M04 C19 H22 Cl N5 c1cc(ccc1C....
113 4WB8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3ZO2 ic50 = 80 nM 15I C14 H20 N6 c1[nH]c2c(....
115 1SVH ic50 = 360 nM I08 C28 H28 F N3 O4 COc1ccc(c(....
116 1YDS Ki = 1.2 uM IQS C12 H15 N3 O2 S CNCCNS(=O)....
117 4IAY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
118 4C36 ic50 = 19.8 nM ZO9 C13 H13 N5 O c1ccc2c(c1....
119 4UJB - 8BQ C19 H16 F N3 O2 c1cc(cc(c1....
120 5VHB - 9CY C21 H20 N2 O2 c1ccc(cc1)....
121 4WB7 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I5S; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 I5S 1 1
2 IQS 0.544304 0.753425
3 CQP 0.515152 0.868421
4 IQB 0.474227 0.84507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GU8; Ligand: 796; Similar sites found with APoc: 41
This union binding pocket(no: 1) in the query (biounit: 2gu8.bio1) has 136 residues
No: Leader PDB Ligand Sequence Similarity
1 1U5R ATP 28.4866
2 5BVE 4VG 29.3769
3 4H3P ANP 29.6736
4 6FYL 3NG 30
5 5QIN J2V 30.3797
6 6F3G CJN 30.8475
7 4UX9 ANP 30.8605
8 5Y86 HRM 31.1573
9 2B9H ADP 31.1573
10 4E1Z 0MX 31.2715
11 5YF9 NIO 31.5634
12 6FYV 3NG 31.7507
13 5X8I SQZ 32.0475
14 4AU8 Z3R 34.7973
15 4YMJ 4EJ 35.5263
16 1UNH IXM 35.6164
17 5MJA 7O3 35.7377
18 4NM5 ADP 35.905
19 3GGF GVD 36.2126
20 4X7Q 3YR 36.2179
21 4CFU 2WC 36.6337
22 4BCQ TJF 36.8771
23 5UPK ANP 38.2789
24 4BHN BH9 38.6228
25 3DLS ADP 38.8724
26 1V0O INR 38.8889
27 3KN5 ANP 40
28 3CY2 MB9 40.1274
29 2YAB AMP 41.8398
30 3SRV S19 41.8773
31 2V7O DRN 41.9643
32 3C0G 3AM 42.73
33 1BYG STU 42.8058
34 5XVG 8FX 44.0273
35 3M2W L8I 44.1472
36 2VZ6 FEF 44.7284
37 2VN9 GVD 47.1761
38 2YAK OSV 47.3684
39 4FG8 ATP 47.9365
40 2ZV2 609 47.9866
41 5JZJ AN2 48.8215
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