Receptor
PDB id Resolution Class Description Source Keywords
1L3R 2 Å EC: 2.7.11.11 CRYSTAL STRUCTURE OF A TRANSITION STATE MIMIC OF THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE MUS MUSCULUS PROTEIN KINASE PROTEIN-ALF3 COMPLEX TRANSITION STATE MIMIC TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF A TRANSITION STATE MIMIC OF THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE. NAT.STRUCT.BIOL. V. 9 273 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP E:381;
Valid;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
AF3 E:400;
Valid;
none;
submit data
83.977 Al F3 F[Al]...
MG E:391;
E:392;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
MPD E:382;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
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: ADP; Similar ligands found: 452
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 HEJ 0.9 1
3 ATP 0.9 1
4 A2D 0.895522 0.971831
5 5FA 0.887324 1
6 AQP 0.887324 1
7 AP5 0.884058 0.971831
8 B4P 0.884058 0.971831
9 BA3 0.869565 0.971831
10 AN2 0.84507 0.985915
11 AT4 0.84507 0.958904
12 M33 0.833333 0.958333
13 ACQ 0.826667 0.972222
14 A 0.823529 0.971429
15 AMP 0.823529 0.971429
16 ACP 0.821918 0.972222
17 6YZ 0.818182 0.972222
18 APR 0.810811 0.971831
19 AR6 0.810811 0.971831
20 ANP 0.802632 0.972222
21 SAP 0.8 0.945946
22 AGS 0.8 0.945946
23 AD9 0.8 0.972222
24 ADX 0.783784 0.873418
25 CA0 0.783784 0.945205
26 TAT 0.779221 0.958904
27 T99 0.779221 0.958904
28 50T 0.773333 0.958333
29 ABM 0.763889 0.917808
30 APC 0.763158 0.958904
31 PRX 0.763158 0.893333
32 ATF 0.759494 0.958904
33 A22 0.753086 0.985915
34 AP2 0.743243 0.958904
35 A12 0.743243 0.958904
36 SRA 0.736111 0.918919
37 ADQ 0.73494 0.945205
38 25L 0.732558 0.985915
39 5AL 0.725 0.931507
40 2A5 0.717949 0.918919
41 A1R 0.714286 0.907895
42 AU1 0.714286 0.972222
43 A3R 0.714286 0.907895
44 ATR 0.708861 0.971429
45 ADP PO3 0.708861 0.943662
46 PAP 0.708861 0.985714
47 SRP 0.707317 0.906667
48 7D3 0.706667 0.905405
49 25A 0.702381 0.971831
50 9X8 0.697674 0.92
51 OAD 0.697674 0.945205
52 RBY 0.6875 0.932432
53 ADV 0.6875 0.932432
54 00A 0.686047 0.883117
55 OOB 0.682353 0.931507
56 5SV 0.682353 0.848101
57 8QN 0.682353 0.931507
58 3OD 0.681818 0.945205
59 BIS 0.681818 0.933333
60 ALF ADP 0.674699 0.87013
61 ADP ALF 0.674699 0.87013
62 AMO 0.674419 0.932432
63 4AD 0.674419 0.92
64 PAJ 0.674419 0.884615
65 GAP 0.670732 0.893333
66 MAP 0.670588 0.945946
67 AHX 0.666667 0.896104
68 VO4 ADP 0.666667 0.931507
69 DLL 0.666667 0.931507
70 ADP VO4 0.666667 0.931507
71 PTJ 0.662921 0.896104
72 3UK 0.659091 0.918919
73 SON 0.658228 0.932432
74 LMS 0.653333 0.82716
75 LAD 0.651685 0.860759
76 WAQ 0.651685 0.883117
77 B5V 0.651685 0.906667
78 PR8 0.651685 0.85
79 ITT 0.65 0.943662
80 7D4 0.65 0.905405
81 G5P 0.648936 0.921053
82 XYA 0.647059 0.84507
83 ADN 0.647059 0.84507
84 RAB 0.647059 0.84507
85 1ZZ 0.644444 0.839506
86 ME8 0.644444 0.839506
87 FYA 0.644444 0.905405
88 NB8 0.644444 0.896104
89 TXA 0.644444 0.932432
90 6AD 0.642857 0.909091
91 ADP BMA 0.640449 0.918919
92 G3A 0.638298 0.921053
93 DAL AMP 0.632184 0.905405
94 AFH 0.631579 0.884615
95 9SN 0.630435 0.871795
96 9ZA 0.625 0.907895
97 DQV 0.625 0.958333
98 9ZD 0.625 0.907895
99 GTA 0.625 0.886076
100 YAP 0.623656 0.894737
101 B5M 0.623656 0.894737
102 FA5 0.623656 0.906667
103 B5Y 0.623656 0.894737
104 UP5 0.622449 0.92
105 HFD 0.619048 0.945946
106 XAH 0.617021 0.839506
107 AV2 0.616279 0.917808
108 AOC 0.615385 0.821918
109 48N 0.612245 0.896104
110 4UV 0.610526 0.894737
111 6V0 0.606061 0.896104
112 NAI 0.606061 0.907895
113 DND 0.606061 0.932432
114 NAX 0.606061 0.873418
115 NXX 0.606061 0.932432
116 TXD 0.606061 0.907895
117 5N5 0.605634 0.819444
118 5AS 0.604938 0.77907
119 A4P 0.60396 0.843373
120 DAT 0.60241 0.905405
121 A2R 0.602273 0.985915
122 TXE 0.6 0.907895
123 OMR 0.6 0.851852
124 4UU 0.597938 0.894737
125 GA7 0.597938 0.906667
126 A A 0.597826 0.944444
127 A4D 0.597222 0.819444
128 5CD 0.597222 0.805556
129 AP0 0.594059 0.896104
130 4TC 0.594059 0.896104
131 A3P 0.592593 0.971429
132 T5A 0.592233 0.841463
133 139 0.592233 0.873418
134 7D5 0.592105 0.878378
135 ATP A A A 0.589474 0.930556
136 LAQ 0.585859 0.839506
137 MYR AMP 0.585106 0.817073
138 F2R 0.580952 0.864198
139 YLP 0.58 0.819277
140 UPA 0.578431 0.907895
141 7DD 0.578313 0.985714
142 3AM 0.576923 0.929577
143 ADJ 0.576923 0.851852
144 COD 0.575472 0.811765
145 NAD 0.575472 0.931507
146 3AT 0.574713 0.971831
147 JB6 0.574468 0.883117
148 4UW 0.574257 0.860759
149 EP4 0.573333 0.753247
150 A2P 0.573171 0.957143
151 CNA 0.571429 0.932432
152 TYM 0.568627 0.906667
153 PPS 0.568182 0.873418
154 DTA 0.565789 0.786667
155 M2T 0.565789 0.734177
156 AR6 AR6 0.565657 0.917808
157 A3D 0.564815 0.918919
158 80F 0.564815 0.841463
159 3DH 0.564103 0.773333
160 G5A 0.563218 0.77907
161 YLB 0.563107 0.819277
162 YLC 0.563107 0.839506
163 AMP DBH 0.561224 0.893333
164 TYR AMP 0.561224 0.87013
165 MTA 0.558442 0.773333
166 DTP 0.556818 0.905405
167 AHZ 0.554455 0.817073
168 NA7 0.553191 0.958904
169 IOT 0.552381 0.831325
170 ZAS 0.55 0.766234
171 7MD 0.55 0.8625
172 ARG AMP 0.55 0.829268
173 IMO 0.548781 0.929577
174 YLA 0.54717 0.819277
175 NAE 0.544643 0.894737
176 TAD 0.544554 0.884615
177 A5A 0.544444 0.807229
178 2AM 0.544304 0.943662
179 TSB 0.543478 0.819277
180 6RE 0.54321 0.759494
181 AYB 0.542056 0.809524
182 NAQ 0.539823 0.871795
183 V3L 0.539326 0.971831
184 SSA 0.538462 0.8
185 AF3 ADP 3PG 0.538462 0.8375
186 ZID 0.535088 0.918919
187 LPA AMP 0.533981 0.817073
188 52H 0.532609 0.77907
189 VMS 0.532609 0.788235
190 54H 0.532609 0.788235
191 BTX 0.53211 0.841463
192 A3N 0.53012 0.786667
193 J7C 0.53012 0.769231
194 5X8 0.528736 0.763158
195 BT5 0.527273 0.831325
196 8X1 0.526882 0.752809
197 5CA 0.526882 0.8
198 53H 0.526882 0.77907
199 ARU 0.526316 0.860759
200 EAD 0.525862 0.873418
201 RGT 0.525253 0.958904
202 OVE 0.52439 0.905405
203 S4M 0.52381 0.666667
204 7DT 0.522727 0.985714
205 GDP 0.522222 0.92
206 DDS 0.522222 0.878378
207 AVV 0.521277 0.896104
208 NDE 0.521008 0.932432
209 7MC 0.518868 0.841463
210 DSH 0.518072 0.725
211 MAO 0.517647 0.759036
212 NSS 0.515789 0.8
213 DSZ 0.515789 0.8
214 LSS 0.515789 0.761364
215 P5A 0.515464 0.744444
216 DZD 0.513514 0.884615
217 NVA LMS 0.510417 0.752809
218 9K8 0.510204 0.714286
219 12D 0.509615 0.785714
220 M24 0.508772 0.85
221 YLY 0.508772 0.809524
222 P1H 0.508333 0.851852
223 5AD 0.506849 0.746479
224 GJV 0.505882 0.75
225 LEU LMS 0.505155 0.752809
226 AMP NAD 0.504505 0.905405
227 4TA 0.504505 0.807229
228 G A A A 0.504505 0.871795
229 NAJ PZO 0.504425 0.848101
230 GSU 0.5 0.77907
231 128 0.5 0.776471
232 KAA 0.5 0.752809
233 71V 0.5 0.907895
234 A3G 0.5 0.8
235 NDC 0.5 0.871795
236 7D7 0.5 0.743243
237 N0B 0.495726 0.819277
238 NJP 0.495495 0.945946
239 ODP 0.495495 0.909091
240 2SA 0.494624 0.932432
241 6C6 0.494505 0.881579
242 SFG 0.494382 0.75
243 0WD 0.491071 0.921053
244 YSA 0.490196 0.77907
245 PO4 PO4 A A A A PO4 0.489796 0.902778
246 SAM 0.48913 0.690476
247 6IA 0.48913 0.8375
248 A7D 0.488636 0.776316
249 6FA 0.488 0.841463
250 FB0 0.487805 0.804598
251 NAJ PYZ 0.487179 0.807229
252 A5D 0.483516 0.786667
253 IDP 0.483516 0.918919
254 SA8 0.483516 0.707317
255 PGS 0.483146 0.883117
256 MHZ 0.483146 0.697674
257 DA 0.482353 0.878378
258 D5M 0.482353 0.878378
259 NEC 0.482353 0.746667
260 NIA 0.481928 0.822785
261 Y3J 0.480519 0.726027
262 8PZ 0.480392 0.8
263 FAD 0.480315 0.851852
264 FAS 0.480315 0.851852
265 FDA 0.48 0.833333
266 N6P 0.479592 0.915493
267 GGZ 0.479167 0.825
268 U A 0.478261 0.907895
269 SAH 0.478261 0.74359
270 SAI 0.478261 0.734177
271 A G 0.477876 0.883117
272 NPW 0.477477 0.886076
273 NDP 0.477477 0.921053
274 AAM 0.476744 0.971429
275 C2R 0.47561 0.90411
276 AMZ 0.47561 0.916667
277 A A A 0.474747 0.905405
278 GTP 0.473684 0.92
279 U A G G 0.473684 0.883117
280 SMM 0.473684 0.686047
281 NZQ 0.473214 0.909091
282 TXP 0.473214 0.921053
283 A3S 0.47191 0.810811
284 SFD 0.46875 0.734043
285 AIR 0.468354 0.901408
286 AAT 0.468085 0.707317
287 EEM 0.468085 0.690476
288 J7V 0.466667 0.833333
289 Z5A 0.466667 0.77907
290 7C5 0.466667 0.818182
291 62F 0.465649 0.8625
292 HDV 0.463158 0.893333
293 FAY 0.462121 0.8625
294 A3T 0.461538 0.821918
295 ETB 0.461538 0.833333
296 DCA 0.461538 0.823529
297 A6D 0.46 0.722892
298 A U 0.459459 0.87013
299 GEK 0.459184 0.7375
300 6K6 0.459184 0.930556
301 RFL 0.458647 0.821429
302 NAP 0.458333 0.945205
303 S7M 0.458333 0.690476
304 4YB 0.457944 0.761364
305 WSA 0.454545 0.788235
306 TAP 0.454545 0.907895
307 FNK 0.454545 0.804598
308 COA 0.453782 0.823529
309 0T1 0.453782 0.823529
310 101 0.453488 0.878378
311 XNP 0.452174 0.873418
312 NA0 0.45082 0.932432
313 7RP 0.448276 0.928571
314 GP3 0.446809 0.921053
315 TM1 0.446602 0.77381
316 APU 0.446429 0.894737
317 PUA 0.445378 0.884615
318 V1N 0.443396 0.917808
319 7RA 0.443182 0.957747
320 COS 0.442623 0.804598
321 AMX 0.442623 0.833333
322 30N 0.442623 0.752688
323 CAO 0.442623 0.795455
324 QQY 0.44186 0.815789
325 ACK 0.44186 0.861111
326 649 0.441441 0.744444
327 0UM 0.44 0.698795
328 NHD 0.439655 0.905405
329 CMX 0.439024 0.823529
330 SCO 0.439024 0.823529
331 GCP 0.438776 0.896104
332 8BR 0.438202 0.906667
333 GNH 0.4375 0.907895
334 8Q2 0.4375 0.772727
335 3AD 0.4375 0.805556
336 NVA 2AD 0.43617 0.759494
337 62X 0.435644 0.666667
338 FCX 0.435484 0.795455
339 ACO 0.435484 0.795455
340 FAM 0.435484 0.804598
341 9JJ 0.434783 0.8625
342 GNP 0.434343 0.896104
343 9GM 0.434343 0.896104
344 NMX 0.433071 0.76087
345 MGP 0.43299 0.884615
346 26A 0.432099 0.763158
347 HAX 0.432 0.804598
348 K15 0.431373 0.682353
349 DG1 0.430894 0.921053
350 1DG 0.430894 0.921053
351 QQX 0.430233 0.805195
352 2VA 0.430108 0.8
353 S8M 0.43 0.759494
354 2MC 0.429688 0.769231
355 6G0 0.428571 0.884615
356 P5F 0.428571 0.823529
357 FYN 0.428571 0.823529
358 3KK 0.428571 0.804598
359 A C A C 0.428571 0.848101
360 7L1 0.427419 0.795455
361 FAI 0.426966 0.916667
362 RMB 0.426966 0.873239
363 AS 0.426966 0.833333
364 1RB 0.425287 0.885714
365 CA6 0.425197 0.729167
366 SOP 0.425197 0.804598
367 OXK 0.425197 0.804598
368 MCD 0.425197 0.804598
369 COK 0.425197 0.804598
370 G1R 0.424242 0.907895
371 SXZ 0.423077 0.710843
372 CC5 0.423077 0.816901
373 F2N 0.422535 0.813953
374 EO7 0.422222 0.788235
375 ANZ 0.422018 0.8
376 1VU 0.421875 0.795455
377 CMC 0.421875 0.804598
378 CO6 0.421875 0.804598
379 ZDA 0.421053 0.864865
380 GKE 0.420561 0.884615
381 GDC 0.420561 0.884615
382 GDD 0.420561 0.884615
383 NFD 0.420168 0.883117
384 GSP 0.42 0.873418
385 D3Y 0.42 0.789474
386 MC4 0.419847 0.76087
387 3D1 0.419753 0.773333
388 3L1 0.419753 0.773333
389 FA9 0.41958 0.864198
390 5GP 0.419355 0.906667
391 G 0.419355 0.906667
392 KB1 0.419048 0.698795
393 CAJ 0.418605 0.804598
394 SCD 0.418605 0.823529
395 CMP 0.417582 0.901408
396 2BA 0.417582 0.915493
397 SO8 0.416667 0.789474
398 VRT 0.416667 0.769231
399 N01 0.416667 0.905405
400 IVC 0.415385 0.813953
401 1HE 0.415385 0.786517
402 A1S 0.415385 0.804598
403 BCO 0.415385 0.804598
404 3HC 0.415385 0.813953
405 MLC 0.415385 0.804598
406 NMN AMP PO4 0.415254 0.87013
407 2FA 0.414634 0.813333
408 MGO 0.414141 0.860759
409 3NZ 0.413462 0.782051
410 COO 0.412214 0.804598
411 MCA 0.412214 0.795455
412 YE1 0.412214 0.813953
413 CAA 0.412214 0.813953
414 GAV 0.411765 0.884615
415 PRT 0.411215 0.931507
416 JLN 0.411111 0.890411
417 P2P 0.411111 0.902778
418 ZZB 0.410256 0.77381
419 SP1 0.409091 0.842105
420 RP1 0.409091 0.842105
421 2CP 0.409091 0.795455
422 SCA 0.409091 0.804598
423 103 0.409091 0.837838
424 PAX 0.408 0.829268
425 FAD NBT 0.407143 0.75
426 COW 0.406015 0.795455
427 3CP 0.406015 0.804598
428 IRC 0.406015 0.813953
429 BYC 0.406015 0.804598
430 CA8 0.406015 0.729167
431 1GZ 0.406015 0.795455
432 COF 0.406015 0.786517
433 HGG 0.406015 0.804598
434 2KQ 0.406015 0.786517
435 G2P 0.405941 0.884615
436 SLU 0.404959 0.770115
437 U A C C 0.404959 0.858974
438 RBZ 0.404494 0.849315
439 1CZ 0.404412 0.795455
440 FAQ 0.402985 0.804598
441 BCA 0.402985 0.795455
442 4CA 0.402985 0.795455
443 MTP 0.402439 0.730769
444 8OD 0.402062 0.945205
445 CO7 0.401515 0.804598
446 GRA 0.4 0.804598
447 G2R 0.4 0.884615
448 ENQ 0.4 0.916667
449 CNV FAD 0.4 0.8
450 GMV 0.4 0.896104
451 HXC 0.4 0.786517
452 HF7 0.4 0.893333
Ligand no: 2; Ligand: AF3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AF3 1 1
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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