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Receptor
PDB id Resolution Class Description Source Keywords
4RLL 1.85 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN CK2ALPHA IN COMPLEX WITH THE ATP- COMPETITIVE INHIBITOR 4-[(E)-(FLUOREN-9-YLIDENEHYDRAZINYLIDM ETHYL] BENZOATE HOMO SAPIENS TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: PROTEIN KINASE CK2 INHIBITION IS ASSOCIATED WITH TH DESTABILIZATION OF HIF-1 ALPHA IN HUMAN CANCER CELL CANCER LETT V. 356 751 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:401;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
E91 A:402;
Valid;
none;
submit data
326.348 C21 H14 N2 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PE2 1.9 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PROTEIN KINASE CK2 IN COMPLEX WIT INHIBITOR CX-5011 HOMO SAPIENS KINASE CK2-INHIBITOR COMPLEX TRANSFERASE TRANSFERASE-TRANINHIBITOR COMPLEX
Ref.: UNPRECEDENTED SELECTIVITY AND STRUCTURAL DETERMINAN NEW CLASS OF PROTEIN KINASE CK2 INHIBITORS IN CLINI TRIALS FOR THE TREATMENT OF CANCER. BIOCHEMISTRY V. 50 8478 2011
Members (93)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 4FBX - 0TJ GLY ASP ASP ASP ASP ASP n/a n/a
2 5OUU - AWN C22 H20 Cl N3 c1ccc(cc1)....
3 4RLL - E91 C21 H14 N2 O2 c1ccc2c(c1....
4 5CU4 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
5 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
7 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
8 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
9 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
11 5N9K Ki = 0.4 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
12 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
13 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
14 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
15 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
16 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
18 5MOH - YTX C9 H10 O4 COc1cc(ccc....
19 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
20 5OTL - AQT C25 H26 Cl N3 O CCc1ccccc1....
21 5ORK Kd = 234 uM A4T C13 H11 Cl F N c1ccc(c(c1....
22 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
23 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
24 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
25 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
26 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
27 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
28 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
29 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
30 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
31 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
32 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
33 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
34 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
35 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
36 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
37 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
38 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
39 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
40 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
41 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
42 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
43 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
44 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
45 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
46 5N9N Ki = 0.4 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
47 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
48 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
49 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
50 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
51 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
52 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
53 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
54 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
55 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
56 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
57 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
58 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
59 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
60 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
61 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
62 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
63 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
64 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
65 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
66 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
67 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
68 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
69 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
70 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
71 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
72 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
73 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
74 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
75 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
76 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
77 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
78 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
79 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
80 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
81 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
82 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
83 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
84 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
85 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
86 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
87 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
88 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
89 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
90 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
91 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
92 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
93 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
70% Homology Family (136)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 4FBX - 0TJ GLY ASP ASP ASP ASP ASP n/a n/a
2 5OUU - AWN C22 H20 Cl N3 c1ccc(cc1)....
3 4RLL - E91 C21 H14 N2 O2 c1ccc2c(c1....
4 5CU4 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
5 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
7 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
8 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
9 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
11 5N9K Ki = 0.4 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
12 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
13 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
14 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
15 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
16 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
18 5MOH - YTX C9 H10 O4 COc1cc(ccc....
19 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
20 5OTL - AQT C25 H26 Cl N3 O CCc1ccccc1....
21 5ORK Kd = 234 uM A4T C13 H11 Cl F N c1ccc(c(c1....
22 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
23 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
24 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
25 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
26 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
27 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
28 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
29 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
30 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
31 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
32 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
33 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
34 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
35 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
36 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
37 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
38 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
39 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
40 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
41 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
42 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
43 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
44 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
45 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
46 5N9N Ki = 0.4 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
47 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
48 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
49 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
50 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
51 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
52 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
53 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
54 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
55 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
56 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
57 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
58 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
59 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
60 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
61 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
62 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
63 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
64 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
65 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
66 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
67 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
68 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
69 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
70 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
71 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
72 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
73 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
74 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
75 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
76 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
77 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
78 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
79 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
80 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
81 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
82 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
83 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
84 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
85 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
86 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
87 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
88 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
89 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
90 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
91 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
92 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
93 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
94 2PVH Ki = 0.26 uM P19 C17 H14 N6 c1ccc(cc1)....
95 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
96 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
97 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
98 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
99 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
100 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
101 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
102 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
103 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
104 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
105 3PWD ic50 = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
106 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
107 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
108 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
109 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
110 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
111 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
112 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
113 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
114 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
115 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
116 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
117 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
118 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
119 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
120 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
121 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
122 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
123 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
124 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
125 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
126 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
127 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
128 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
129 5Y9M - NIO C6 H5 N O2 c1cc(cnc1)....
130 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
131 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
132 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
133 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
134 5YF9 - NIO C6 H5 N O2 c1cc(cnc1)....
135 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
136 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
50% Homology Family (281)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 4FBX - 0TJ GLY ASP ASP ASP ASP ASP n/a n/a
2 5OUU - AWN C22 H20 Cl N3 c1ccc(cc1)....
3 4RLL - E91 C21 H14 N2 O2 c1ccc2c(c1....
4 5CU4 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
5 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
6 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
7 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
8 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
9 6G93 ic50 = 11 nM EU2 C17 H17 Cl N4 O2 c1cc2c(cc1....
10 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
11 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
12 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
13 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
14 6GE0 ic50 = 2.1 nM EVQ C28 H30 Cl N5 O4 C[C@H](c1c....
15 6G9N ic50 = 3 nM ESN C29 H32 Cl N5 O4 Cc1cccc(c1....
16 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
17 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
18 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
19 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
20 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
21 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
22 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
23 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
24 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
25 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
26 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
27 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
28 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
29 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
30 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
31 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
32 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
33 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
34 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
35 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
36 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
37 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
38 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
39 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
40 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
41 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
42 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
43 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
44 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
45 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
46 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
47 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
48 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
49 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
50 6G9J ic50 = 4.1 nM ERK C27 H28 Cl N5 O3 C[C@H](c1c....
51 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
52 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
53 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
54 6GDQ - EVK C21 H22 Cl2 N4 O2 CC(C)Nc1cc....
55 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
56 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
57 6G9A ic50 = 21 nM ESQ C23 H28 Cl N5 O3 c1cc2c(cc1....
58 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
59 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
60 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
61 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
62 6GJD ic50 = 0.022 uM F0E C46 H55 N11 O5 c1cnc(nc1)....
63 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
64 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
65 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
66 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
67 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
68 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
69 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
70 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
71 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
72 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
73 6G97 ic50 = 4.2 nM EQZ C20 H23 Cl N4 O3 COCCN1Cc2c....
74 6G92 ic50 = 76000 nM ERZ C10 H13 N5 Cc1cnc(nc1....
75 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
76 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
77 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
78 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
79 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
80 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
81 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
82 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
83 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
84 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
85 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
86 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
87 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
88 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
89 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
90 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
91 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
92 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
93 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
94 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
95 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
96 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
97 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
98 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
99 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
100 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
101 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
102 5WJJ ic50 = 5.4 nM AQY C25 H19 F N6 O2 Cc1cc(ccc1....
103 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
104 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
105 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
106 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
107 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
108 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
109 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
110 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
111 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
112 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
113 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
114 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
115 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
116 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
117 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
118 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
119 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
120 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
121 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
122 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
123 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
124 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
125 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
126 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
127 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
128 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
129 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
130 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
131 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
132 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
133 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
134 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
135 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
136 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
137 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
138 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
139 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
140 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
141 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
142 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
143 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
144 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
145 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
146 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
147 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
148 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
149 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
150 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
151 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
152 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
153 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
154 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
155 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
156 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
157 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
158 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
159 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
160 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
161 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
162 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
163 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
164 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
165 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
166 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
167 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
168 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
169 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
170 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
171 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
172 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
173 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
174 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
175 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
176 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
177 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
178 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
179 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
180 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
181 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
182 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
183 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
184 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
185 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
186 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
187 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
188 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
189 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
190 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
191 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
192 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
193 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
194 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
195 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
196 5MZ3 ic50 = 0.00021 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
197 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
198 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
199 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
200 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
201 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
202 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
203 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
204 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
205 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
206 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
207 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
208 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
209 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
210 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
211 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
212 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
213 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
214 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
215 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
216 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
217 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
218 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
219 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
220 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
221 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
222 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
223 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
224 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
225 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
226 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
227 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
228 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
229 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
230 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
231 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
232 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
233 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
234 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
235 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
236 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
237 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
238 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
239 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
240 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
241 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
242 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
243 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
244 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
245 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
246 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
247 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
248 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
249 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
250 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
251 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
252 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
253 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
254 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
255 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
256 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
257 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
258 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
259 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
260 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
261 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
262 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
263 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
264 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
265 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
266 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
267 2PVH Ki = 0.26 uM P19 C17 H14 N6 c1ccc(cc1)....
268 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
269 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
270 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
271 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
272 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
273 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
274 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
275 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
276 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
277 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
278 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
279 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
280 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
281 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: E91; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E91 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PE2; Ligand: E1B; Similar sites found with APoc: 641
This union binding pocket(no: 1) in the query (biounit: 3pe2.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
1 3O01 DXC None
2 1O44 852 None
3 5KK4 44E None
4 4CQK PIO None
5 1WBI BTN None
6 1UO4 PIH None
7 5NNT DPV None
8 4WG0 CHD None
9 4PNO U5P None
10 2IVD ACJ 0.890208
11 2R09 4IP 0.890208
12 2V58 LZJ 1.18694
13 5ZCT ANP 1.30719
14 3UDZ ADP 1.48368
15 5KJW 53C 1.48368
16 3WVR AMP 1.48368
17 6FL8 TIY 1.48368
18 6FL8 ADP 1.48368
19 4DR9 BB2 1.5625
20 2WBV SIA 1.5873
21 5G48 1FL 1.60428
22 4IMO PWZ 1.70455
23 2VQD AP2 1.78042
24 3ETH ATP 1.78042
25 5W75 SUC 1.78042
26 3JQ3 ADP 1.78042
27 5EJL C2E 1.78042
28 5WAN URA 1.78042
29 5EXK 5AD 1.81269
30 5NM7 GLY 1.8797
31 4RDL FUC GAL NDG FUC 1.94805
32 4ZS4 ATP 1.9544
33 3SBZ MLI 1.98413
34 2AZ5 307 2.02703
35 3F5A SIA GAL NAG 2.03252
36 2QK4 ATP 2.07715
37 5HV7 RBL 2.07715
38 2VPQ ANP 2.07715
39 4LHD GLY 2.07715
40 2OJW ADP 2.07715
41 1U25 IHS 2.07715
42 3V4S ATP 2.07715
43 4E70 N7I 2.07715
44 1A5Z FBP 2.07715
45 2CYC TYR 2.07715
46 5MUL BDP 2.07715
47 5KWW 6YA 2.07715
48 4ZVI 4S4 2.07715
49 1IZC PYR 2.07715
50 2XGT NSS 2.07715
51 3FSY SCA 2.10843
52 4NFE BEN 2.1097
53 4UCC ZKW 2.14592
54 1X8X TYR 2.17391
55 3PDT ADP 2.18182
56 5MTE BB2 2.18978
57 4JGP PYR 2.30415
58 3WV6 GAL GLC 2.36486
59 4EWN 0VR 2.37154
60 5OES ADP 2.37389
61 3WXL ADP 2.37389
62 5VZ0 ADP 2.37389
63 4PZ6 GMP 2.37389
64 1VRP ADP 2.37389
65 2IO8 ADP 2.37389
66 3B6R ADP 2.37389
67 1U6R ADP 2.37389
68 1ELI PYC 2.37389
69 2X3J ATP 2.37389
70 1S4M LUM 2.38908
71 4KCT PYR 2.40481
72 5LFV SIA GAL NAG 2.52366
73 4MJ0 SIA SIA GAL 2.54545
74 4X17 SIA SIA 2.57353
75 4X17 SIA 2.57353
76 3T4L ZEA 2.59259
77 6EZ6 C5Z 2.67062
78 5MZI FYK 2.67062
79 5AE9 OKO 2.67062
80 5VKM GAL SIA 2.67062
81 5WS9 OXL 2.67062
82 2J5B TYE 2.67062
83 4WOE ADP 2.67062
84 4COL DTP 2.67062
85 2I6A 5I5 2.67062
86 1V7R CIT 2.68817
87 5FLJ QUE 2.68817
88 4PL9 ADP 2.73224
89 4FE2 ADP 2.7451
90 4FE2 AIR 2.7451
91 1Q3P GLU ALA GLN THR ARG LEU 2.75229
92 1LYX PGA 2.82258
93 4CC6 L5Y 2.83019
94 5C1P ADP 2.94118
95 5U9J GER 2.95858
96 5I35 ANP 2.96736
97 5F6U 5VK 2.96736
98 4RF7 ARG 2.96736
99 3JU6 ANP 2.96736
100 1YFS ALA 2.96736
101 3RS8 ALA TRP LEU PHE GLU ALA 2.96736
102 2GVJ DGB 2.96736
103 1KJ8 ATP 2.96736
104 4NOS ITU 2.96736
105 3HQP OXL 2.96736
106 3A5Y KAA 2.96736
107 1T36 ADP 2.96736
108 3K5I ADP 2.96736
109 4KVL PLM 2.96736
110 1QMG APX 2.96736
111 4RW3 IPD 2.98013
112 3I7V B4P 2.98507
113 4XBA GMP 3
114 4XBA 5GP 3
115 2VDF OCT 3.16206
116 1VKF CIT 3.19149
117 4DOL PLM 3.22581
118 4XZ3 ACP 3.23276
119 4Y24 TD2 3.24675
120 4XMF HSM 3.26087
121 6C1S EFV 3.2641
122 5LHT TIH 3.2641
123 3ORQ ADP 3.2641
124 4U8P UDP 3.2641
125 2Q7D ANP 3.2641
126 3NKS ACJ 3.2641
127 1FDJ 13P 3.2641
128 4B0T ADP 3.2641
129 2Y3S TIR 3.2641
130 2PFC PLM 3.27869
131 2HZL PYR 3.28767
132 2QHV OC9 3.33333
133 1BC5 ACE ASN TRP GLU THR PHE 3.34572
134 5L4R CPT 3.38164
135 1F5F DHT 3.41463
136 1HXD BTN 3.42679
137 4AVV GHE 3.43137
138 4AVV CD 3.43137
139 5JM8 ATP 3.47222
140 1SDW IYT 3.50318
141 3KYG 5GP 5GP 3.52423
142 5W7B MYR 3.5461
143 1I7L ATP 3.55987
144 5IM3 DTP 3.56083
145 4OCJ NDG 3.56083
146 5LRT ADP 3.56083
147 2WGH DTP 3.56083
148 2RDE C2E 3.58566
149 5GZ9 ANP 3.60656
150 1CKM GTP 3.63636
151 1PK8 ATP 3.79147
152 5H9P TD2 3.79747
153 5V13 JH3 3.81944
154 4OCV ANP 3.85757
155 3P4X ADP 3.85757
156 5W11 CTR 3.85757
157 5VAD PRO 3.85757
158 4KCF AKM 3.85757
159 1AUX AGS 3.85852
160 4RYV ZEA 3.87097
161 1OW4 2AN 3.87597
162 1SWG BTN 3.90625
163 5YW5 ADE 3.91061
164 3VPD ANP 3.91459
165 4CPH LH4 3.93701
166 2HRL SIA GAL SIA BGC NGA CEQ 3.93701
167 1JBU BEN 3.93701
168 1R1Q ACE ARG GLU PTR VAL ASN VAL 4
169 5UGW GSH 4
170 4O4F ATP 4.03226
171 4O4F IHP 4.03226
172 4K55 H6P 4.03226
173 3CBC DBS 4.0404
174 2PYW ADP 4.04762
175 1ZDU P3A 4.08163
176 1SQL GUN 4.10959
177 2EB5 OXL 4.11985
178 4QAC KK3 4.14747
179 1TSD F89 4.15094
180 3X01 AMP 4.1543
181 4XYM A12 4.1543
182 2QPU QPS 4.1543
183 2QPU QPU 4.1543
184 6E1Q CFA 4.1543
185 1SBR VIB 4.1543
186 3KLL MAL 4.1543
187 4WCX MET 4.1543
188 5Z46 8XL 4.1543
189 5JCJ 6JM 4.16667
190 2RDQ AKG 4.16667
191 3CF6 SP1 4.19162
192 5I8F ML1 4.24242
193 1Q3A NGH 4.24242
194 4IAW LIZ 4.25532
195 3QPB URA 4.25532
196 3TAY MN0 4.29448
197 4P25 FUC GAL NAG FUC 4.30464
198 3S6X SIA GAL BGC 4.30769
199 4LH7 1X8 4.33437
200 4GNC ASO 4.34783
201 5ODY 9SK 4.34783
202 4C5N ACP 4.34783
203 1TZD ADP 4.36364
204 2QX0 PH2 4.40252
205 4U98 ACP 4.40529
206 3BWR GAL NGA SIA GAL BGC 4.41176
207 6GNO XDI 4.44444
208 4D4U FUC GAL NAG 4.44444
209 5HZ9 5M8 4.44444
210 2PUL ACP 4.45104
211 3I0O ADP 4.45104
212 3HAV ATP 4.45104
213 1M0W ANP 4.45104
214 3N75 G4P 4.45104
215 2G50 PYR 4.45104
216 1ZPD CIT 4.45104
217 4HKP TKW 4.48718
218 2AQX ATP 4.49827
219 1W2D ADP 4.5283
220 1W2D 4IP 4.5283
221 2GQS ADP 4.64135
222 2GQS C2R 4.64135
223 1IA9 ANP 4.64286
224 1FHX 4IP 4.65116
225 4V03 ADP 4.66926
226 3DNT ATP 4.74777
227 1E4E ADP 4.74777
228 1F6D UDP 4.74777
229 4PYW ACE THR THR ALA ILE NH2 4.74777
230 5EYG NAP 4.90566
231 3G5K BB2 4.91803
232 3T03 3T0 4.92958
233 1CBK ROI 5
234 3TDC 0EU 5.04451
235 3ACL 3F1 5.04451
236 4OB6 S2T 5.04451
237 1I1E DM2 5.04451
238 5YJS SAL 5.04451
239 1MJT ITU 5.04451
240 5DQ8 FLF 5.04451
241 5VM6 9EG 5.10949
242 1DQE BOM 5.10949
243 6CB2 OLC 5.11945
244 4O4Z N2O 5.19481
245 4GLW 0XT 5.2459
246 5MRH Q9Z 5.34125
247 5OLK DTP 5.34125
248 1Q5H DUD 5.44218
249 4EOY ASN ASP TRP LEU LEU PRO SER TYR 5.46875
250 3ZJX BOG 5.53633
251 3RV5 DXC 5.61798
252 4CNE SAH 5.61798
253 5YK1 ANP 5.63798
254 1FUR MLT 5.63798
255 1J78 OLA 5.63798
256 3E9I XAH 5.63798
257 4MOB ADP 5.72289
258 3ZW2 NAG GAL FUC 5.74713
259 3THR C2F 5.80205
260 5OCG 9R5 5.82011
261 4R78 AMP 5.82524
262 3GD8 GOL 5.8296
263 5TDF ADP 5.8642
264 4OAV ACP 5.93472
265 2IF8 ADP 5.93472
266 5J75 6GQ 5.93472
267 4RKX 3S9 5.93472
268 3DZ6 M8E 5.97015
269 5IGI GMP 5.98007
270 5IGI ZIT 5.98007
271 3EFS BTN 6.00858
272 1TQP ATP 6.02837
273 4MTI 2DX 6.08696
274 5M37 9SZ 6.08696
275 5HCN DAO 6.13027
276 4IEN GDP 6.13497
277 2UZ2 BTN 6.15385
278 5TWJ SAM 6.17284
279 3WG3 A2G GAL NAG FUC 6.17978
280 4PU5 ANP 6.18102
281 5DZT AMP 6.23145
282 1GT4 UNA 6.23145
283 4BG4 ADP 6.23145
284 2GQR ADP 6.32911
285 4L4J NAG NAG BMA MAN NAG 6.33484
286 1AV5 AP2 6.34921
287 6FA4 D1W 6.35838
288 2XG5 EC2 6.35838
289 2XG5 EC5 6.35838
290 3VPC ADP 6.38298
291 1LO8 4CA 6.38298
292 3K56 IS3 6.39098
293 2GBB CIT 6.41026
294 1WS1 BB2 6.41026
295 2EV9 SKM 6.46388
296 3UWB BB2 6.49351
297 4RHS SIA SIA GAL 6.55738
298 6D5H FV7 6.58683
299 6BVK EAV 6.58683
300 6BVM EBV 6.58683
301 6BVL EBY 6.58683
302 6BVI EC4 6.58683
303 6D55 FWA 6.58683
304 6D59 FVJ 6.58683
305 6BVJ EAS 6.58683
306 6D5G FVD 6.58683
307 3ZXE PGZ 6.76692
308 5E6O TRP GLU GLU LEU 6.77966
309 5FUI APY 6.81818
310 3HNC TTP 6.81818
311 4GYI ADP 6.82493
312 3TY5 ATP 6.82493
313 5WHT SIA GAL GLC 6.82493
314 2Q8G AZX 6.82493
315 4ZGP ADP 6.82594
316 5Y4R C2E 6.89655
317 2HK9 SKM 6.90909
318 3RET PYR 6.93069
319 3RET SAL 6.93069
320 5RHN 8BR 6.95652
321 5JJU AMP 7.05882
322 4KAX 4IP 7.10059
323 2VWT PYR 7.11611
324 1LSH PLD 7.12166
325 1N8V BDD 7.14286
326 1FAO 4IP 7.14286
327 4B6C B5U 7.14286
328 5LX9 OLB 7.16612
329 1KJ1 MAN 7.33945
330 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 7.3913
331 2UW1 GVM 7.4184
332 3DLG GWE 7.4184
333 4N14 WR7 7.4184
334 5H4S RAM 7.4184
335 3UEC ALA ARG TPO LYS 7.53425
336 4INI AMP 7.69231
337 3CM2 X23 7.71513
338 1I7M CG 7.71513
339 4Q0A 4OA 7.71513
340 5NIU 8YZ 7.8125
341 5OQW A4E 7.87402
342 5HZX 2GE 7.95455
343 5VC5 96M 7.95848
344 6DZN AE3 7.9646
345 1N07 ADP 7.97546
346 1EHI ADP 8.01187
347 5CPR 539 8.01187
348 5DYO FLU 8.01887
349 2W5P CL8 8.05369
350 5D9G GLU ASN LEU TYR PHE GLN 8.13008
351 5FIT AP2 8.16327
352 3AQT RCO 8.16327
353 5MW8 ATP 8.30861
354 1QH9 LAC 8.30861
355 3KAL ADP 8.30861
356 2BKK ADP 8.33333
357 1KUK PCA LYS TRP 8.37438
358 3S0E EOL 8.40336
359 5K2M ADP 8.42491
360 2FP2 TSA 8.43373
361 5M6N 7H9 8.47458
362 5CKW ANP 8.60534
363 1GPM AMP 8.60534
364 6FHQ DE5 8.62069
365 5EO8 TFU 8.68167
366 5LYH 7B8 8.80829
367 3IWD M2T 8.82353
368 1UJP CIT 8.85609
369 2Z3U CRR 8.90208
370 2YW2 ATP 8.90208
371 3UDG TMP 8.90208
372 3AJ4 SEP 8.92857
373 1OFZ FUC 8.97436
374 1OFZ FUL 8.97436
375 5C4L 4XR 9.03427
376 5C4L SIS 9.03427
377 5C83 4YN 9.09091
378 1ECM TSA 9.17431
379 6CGD GNP 9.18033
380 6CGD AKN 9.18033
381 3N1S 5GP 9.2437
382 5CIC 51R 9.25926
383 3WQM B29 9.30233
384 1F28 F89 9.42761
385 1ZQ9 SAM 9.47368
386 1OBD ATP 9.47712
387 3UW5 MAA CHG PRO 0DQ 9.48276
388 4LIK CIT 9.49555
389 5MG2 7M8 9.49555
390 5EEH P9P 9.49555
391 3E3U NVC 9.64467
392 4URX FK1 9.72973
393 2WSI FAD 9.80392
394 3KO0 TFP 9.90099
395 3NZ1 3NY 9.96169
396 1HBK MYR 10.1124
397 4P9Z NMI PTR 02K ASN NH2 10.2564
398 3BP1 GUN 10.3448
399 3RZ3 U94 10.3825
400 4UWH JXM 10.3858
401 4BTV RB3 10.3858
402 2VSL MAA LYS PRO PHE 10.4167
403 3H0L ADP 10.6383
404 3TM0 B31 10.6464
405 5C03 AGS 10.6825
406 3UG4 AHR 10.7143
407 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 10.8571
408 3UW4 MAA CHG PRO 0DQ 10.8696
409 6BSL EVV 10.8911
410 3CTR MGP 10.8911
411 1PVC ILE SER GLU VAL 10.9244
412 2BVE PH5 10.9244
413 1GSA ADP 10.9792
414 3W0O ADP 11.1748
415 3W0O HY0 11.1748
416 4DFU QUE 11.1801
417 4G9N NGA 11.1888
418 1ZP9 ATP 11.2403
419 1ZTH ADP 11.2403
420 2C94 TSF 11.25
421 6HDT BTN 11.2782
422 4WOV 3SM 11.3565
423 4IPH 1FJ 11.3821
424 4L80 OXL 11.5727
425 5O96 SAM 11.5727
426 4RT1 C2E 11.6071
427 3GN8 DEX 11.6466
428 4Q5H ANP 11.8421
429 4O1P ANP 12.1662
430 2BS5 BGC GAL FUC 12.2222
431 1RL4 BL5 12.234
432 4MN3 ACE PHE ALA TYR M3L SER NH2 12.5
433 4O9S 2RY 12.5581
434 5LPZ ADP 12.6506
435 4AZW ATP 12.7596
436 2HGS ADP 12.7596
437 5TVF CGQ 12.9412
438 3TDV GDP 13.0719
439 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
440 1ZEI CRS 13.2075
441 5DXT 5H5 13.3531
442 5FI4 5XV 13.3531
443 4Y93 746 13.6499
444 5USZ SKE 13.8408
445 5LXT ACP 13.9466
446 1OPB RET 14.1791
447 5LPB ADP 14.1892
448 3VHE 42Q 14.2433
449 3VPB ADP 14.2857
450 4QYN RTL 14.2857
451 4IX4 ADP 14.5401
452 4CYI ATP 14.5401
453 4R38 RBF 15
454 5JKG 6LF 15.1125
455 1OFL NGK GCD 15.4303
456 2QLU ADE 15.9236
457 4UXL 5P8 16.1491
458 3SXS PP2 16.4179
459 3GNI ATP 16.6172
460 2X2M X2M 16.879
461 3VOT ADP 17.2107
462 1H8P PC 17.4312
463 5NCF 8T5 18.5841
464 3SAO DBH 20
465 4WW7 AMP 20.3209
466 3A5Z KAA 20.4188
467 4FL3 ANP 20.4748
468 1KGI T4A 21.2598
469 1K3A ACP 21.4047
470 3NW7 LGV 21.4984
471 1M2Z BOG 21.6617
472 3KMW ATP 21.7712
473 4KBA 1QM 21.9585
474 5OKT 9XK 21.9585
475 4F4P 0SB 21.9585
476 3SRV S19 22.2552
477 4XH0 ADP 22.5519
478 1VJY 460 22.8487
479 6ASZ GLN THR ALA ARG M3L SER 23.1884
480 2CSN CKI 23.2323
481 5MT9 SRO