Receptor
PDB id Resolution Class Description Source Keywords
4JIK 1.9 Å EC: 2.7.11.1 X-RAY CRYSTAL STRUCTURE OF COMPOUND 22A (R)-2-(4-CHLOROPHENY (PIPERIDIN-3-YLAMINO)IMIDAZO[1,2-C]PYRIMIDINE-5-CARBOXAMIDEH UMAN CHK1 KINASE DOMAIN HOMO SAPIENS KINASE PHOSPHATASE TRANSFERASE TRANSFERASE-TRANSFERASE INHICOMPLEX
Ref.: POTENCY SWITCH BETWEEN CHK1 AND MK2: DISCOVERY OF IMIDAZO[1,2-A]PYRAZINE- AND IMIDAZO[1,2-C]PYRIMIDIN KINASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 23 2863 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1KO A:301;
Valid;
none;
ic50 = 0.018 uM
370.836 C18 H19 Cl N6 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TKI 1.6 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF CHK1 IN COMPLEX WITH INHIBITOR S25 HOMO SAPIENS CHK1 KINASE CELL CHECKPOINT TRANSFERASE-TRANSFERASE INHIBCOMPLEX
Ref.: PYRIDYL AMINOTHIAZOLES AS POTENT INHIBITORS OF CHK1 SLOW DISSOCIATION RATES. BIOORG.MED.CHEM.LETT. V. 22 2609 2012
Members (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 2YM8 ic50 = 0.013 uM YM8 C19 H19 Cl N6 O C[C@H](CN(....
2 5OPU Ki = 0.053 uM A3K C15 H12 N4 Cc1cccc(c1....
3 5OP4 Ki = 0.194 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 = 0.018 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 Ki = 0.0277 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 Ki = 0.0241 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 Ki = 0.0515 uM A3H C19 H16 N6 Cc1cccc(c1....
24 5OOT Ki = 0.0285 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 = 22.9 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 = 3 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
36 4RVL ic50 = 41.7 nM 3XL C17 H10 N4 O c1ccc(c(c1....
37 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
38 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
39 6FCK ic50 = 0.031 uM D4Z C20 H22 N4 O c1ccc(cc1)....
40 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
41 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
42 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
43 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
44 5OQ7 Ki = 0.322 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
45 5F4N ic50 = 2.2 nM 5UY C17 H19 N7 O3 COC(=O)c1c....
46 2E9N ic50 = 6.2 nM 76A C29 H27 N3 O3 c1cc(ccc1c....
47 2YM3 ic50 = 1.2 uM YM3 C14 H19 N5 O3 CCOC(=O)c1....
48 2YDI - YDI C16 H20 N4 O3 S CN(C)CCOc1....
49 5OP5 Ki = 0.216 uM 3FE C17 H15 N5 O c1cc(cc(c1....
50 3NLB ic50 = 35 nM 5BE C21 H28 N6 O Cc1c(c([nH....
51 3JVR Ki = 1.89 uM AGX C16 H13 Cl2 N3 O2 C[C@@H](c1....
52 2WMX ic50 = 0.86 uM ZY6 C17 H19 N5 O c1ccc(cc1)....
53 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
54 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
55 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
56 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
57 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
58 5OP7 - A1K C19 H21 Cl N6 O3 CNc1c2c(c[....
59 5OOP - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
60 5OPR Ki = 2.56 uM A3E C21 H26 N6 O CC(C)n1cc(....
61 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
62 5OQ5 Ki = 0.02 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
63 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
64 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
65 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
66 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
67 5OQ8 Ki = 1.41 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
68 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
69 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
70 5OPS Ki = 0.863 uM A3Q C14 H9 N3 O c1cc(cc(c1....
71 3JVS Kd = 0.29 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
72 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
73 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
74 2C3L Ki = 8.58 uM IDZ C14 H10 N4 c1ccc2c(c1....
75 5OP2 Ki = 0.24 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
76 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
77 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
78 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
79 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
80 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
81 5OOR - STU C28 H26 N4 O3 C[C@@]12[C....
82 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
83 4RVK ic50 = 13.5 nM 3XK C19 H13 N5 O CC(=O)Nc1c....
84 2HOG ic50 = 0.3 nM 710 C24 H25 N7 O c1cc2c(cc1....
85 6FC8 ic50 = 0.012 uM D4Q C19 H19 F N4 O S c1cc(cc(c1....
70% Homology Family (86)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 2YM8 ic50 = 0.013 uM YM8 C19 H19 Cl N6 O C[C@H](CN(....
2 5OPU Ki = 0.053 uM A3K C15 H12 N4 Cc1cccc(c1....
3 5OP4 Ki = 0.194 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 = 0.018 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 Ki = 0.0277 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 Ki = 0.0241 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 Ki = 0.0515 uM A3H C19 H16 N6 Cc1cccc(c1....
24 5OOT Ki = 0.0285 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 = 22.9 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 = 3 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
36 4RVL ic50 = 41.7 nM 3XL C17 H10 N4 O c1ccc(c(c1....
37 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
38 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
39 6FCK ic50 = 0.031 uM D4Z C20 H22 N4 O c1ccc(cc1)....
40 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
41 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
42 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
43 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
44 5OQ7 Ki = 0.322 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
45 5F4N ic50 = 2.2 nM 5UY C17 H19 N7 O3 COC(=O)c1c....
46 2E9N ic50 = 6.2 nM 76A C29 H27 N3 O3 c1cc(ccc1c....
47 2YM3 ic50 = 1.2 uM YM3 C14 H19 N5 O3 CCOC(=O)c1....
48 2YDI - YDI C16 H20 N4 O3 S CN(C)CCOc1....
49 5OP5 Ki = 0.216 uM 3FE C17 H15 N5 O c1cc(cc(c1....
50 3NLB ic50 = 35 nM 5BE C21 H28 N6 O Cc1c(c([nH....
51 3JVR Ki = 1.89 uM AGX C16 H13 Cl2 N3 O2 C[C@@H](c1....
52 2WMX ic50 = 0.86 uM ZY6 C17 H19 N5 O c1ccc(cc1)....
53 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
54 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
55 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
56 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
57 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
58 5OP7 - A1K C19 H21 Cl N6 O3 CNc1c2c(c[....
59 5OOP - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
60 5OPR Ki = 2.56 uM A3E C21 H26 N6 O CC(C)n1cc(....
61 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
62 5OQ5 Ki = 0.02 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
63 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
64 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
65 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
66 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
67 5OQ8 Ki = 1.41 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
68 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
69 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
70 5OPS Ki = 0.863 uM A3Q C14 H9 N3 O c1cc(cc(c1....
71 3JVS Kd = 0.29 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
72 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
73 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
74 2C3L Ki = 8.58 uM IDZ C14 H10 N4 c1ccc2c(c1....
75 5OP2 Ki = 0.24 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
76 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
77 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
78 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
79 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
80 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
81 5OOR - STU C28 H26 N4 O3 C[C@@]12[C....
82 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
83 4RVK ic50 = 13.5 nM 3XK C19 H13 N5 O CC(=O)Nc1c....
84 2HOG ic50 = 0.3 nM 710 C24 H25 N7 O c1cc2c(cc1....
85 6FC8 ic50 = 0.012 uM D4Q C19 H19 F N4 O S c1cc(cc(c1....
86 2HY0 ic50 = 0.65 nM 306 C26 H25 N5 O c1cc2c(cc1....
50% Homology Family (195)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 2YM8 ic50 = 0.013 uM YM8 C19 H19 Cl N6 O C[C@H](CN(....
2 5OPU Ki = 0.053 uM A3K C15 H12 N4 Cc1cccc(c1....
3 5OP4 Ki = 0.194 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 = 0.018 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 Ki = 0.0277 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 Ki = 0.0241 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 Ki = 0.0515 uM A3H C19 H16 N6 Cc1cccc(c1....
24 5OOT Ki = 0.0285 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 = 22.9 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 = 3 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 ic50 = 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 = 27 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 6Q4H - HGH C13 H11 N5 O3 c1cc(cc(c1....
51 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
52 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
53 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
54 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
55 1PXP Ki = 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
56 6Q3C - BYZ C3 H3 Br N2 c1c(cn[nH]....
57 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
58 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
59 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
60 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
61 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
62 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
63 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
64 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
65 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
66 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
67 5LI9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
68 3A8W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
69 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
70 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
71 5H8G Kd = 48.2 pM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
72 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
73 6YPJ - P5W C16 H12 N2 O2 S c1ccc(cc1)....
74 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
75 6HOQ - FER C10 H10 O4 COc1cc(ccc....
76 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
77 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
78 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
79 6RCB ic50 = 0.33 uM JYZ C17 H14 N2 O4 COc1cc(ccc....
80 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
81 3BWJ Kd = 0.319 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
82 6SPS - LR5 C8 H6 F3 N O c1cc(ccc1C....
83 6SPM - 3AE C8 H5 F3 O2 c1cc(ccc1C....
84 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
85 6SNX - UNU C7 H7 N O c1ccc(cc1)....
86 6ZN0 - NTN C6 H7 N3 c1cnccc1C(....
87 6SNN - BEZ C7 H6 O2 c1ccc(cc1)....
88 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
89 1SZM ic50 = 2.94 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
90 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
91 6SPY - LR8 C10 H13 N3 O2 c1cc(ncc1C....
92 6Z08 - NPO C6 H5 N O3 c1cc(ccc1[....
93 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
94 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
95 6C2R Ki = 0.8 nM EG7 C24 H26 Cl F2 N5 O2 Cc1cc(n[nH....
96 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
97 5ORY Kd = 357 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
98 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
99 6VPH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
100 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
101 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
102 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
103 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
104 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
105 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
106 6R4C - JRQ C16 H22 N2 O3 CCOC(=O)C[....
107 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
108 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
109 7A1Z ic50 = 3.38 uM QWN C5 H2 Br Cl N4 c1c2c(nc(c....
110 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
111 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
112 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
113 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
114 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
115 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
116 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
117 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
118 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
119 2HY0 ic50 = 0.65 nM 306 C26 H25 N5 O c1cc2c(cc1....
120 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
121 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
122 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
123 3QD4 ic50 = 6.31 nM 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
124 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
125 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
126 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
127 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
128 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
129 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
130 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
131 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
132 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
133 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
134 3QCS ic50 = 0.316 uM 3Q1 C15 H17 N7 O c1cc2c(cc1....
135 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
136 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
137 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
138 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
139 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
140 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
141 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
142 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
143 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
144 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
145 3QCQ ic50 = 0.158 uM 3Q0 C13 H15 N7 CCNc1cc(nc....
146 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
147 2R5T - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
148 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
149 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
150 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
151 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
152 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
153 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
154 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
155 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
156 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
157 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
158 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
159 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
160 2W7X ic50 = 24 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
161 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
162 2YCF ic50 = 0.03 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
163 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
164 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
165 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
166 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
167 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
168 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
169 6CCY ic50 = 0.003 uM EX4 C29 H33 F4 N7 O C[C@@H]1CC....
170 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
171 6NPZ - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
172 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
173 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
174 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
175 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
176 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
177 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
178 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
179 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
180 3V8S ic50 = 0.65 uM 0HD C16 H16 N4 O c1ccc(cc1)....
181 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
182 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
183 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
184 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
185 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
186 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
187 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
188 2F2U - M77 C14 H17 N3 O2 S c1cc2cnccc....
189 6C0T ic50 = 43.1 nM EE4 C30 H30 F N5 O5 CCCOc1ccc(....
190 6BXI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
191 5F9E ic50 = 0.46 nM 5VS C23 H21 N5 O2 CC1(NC(=O)....
192 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
193 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
194 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
195 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1KO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1KO 1 1
2 C72 0.401961 0.753623
Similar Ligands (3D)
Ligand no: 1; Ligand: 1KO; Similar ligands found: 7
No: Ligand Similarity coefficient
1 C70 0.9841
2 D4Z 0.9728
3 C73 0.9682
4 YDK 0.9489
5 D58 0.9437
6 YDJ 0.9305
7 6ZF 0.8749
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TKI; Ligand: S25; Similar sites found with APoc: 60
This union binding pocket(no: 1) in the query (biounit: 3tki.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 6JKM ADP 23.839
2 3PTG 932 28.7926
3 2H8H H8H 28.7926
4 3BU5 ATP 29.085
5 6JQR C6F 29.1022
6 4UX9 ANP 29.4118
7 4UX9 ANP 29.4118
8 2B9J ADP 30.3406
9 2B9I ADP 30.3406
10 4IDT T28 30.6502
11 4IDT T28 30.6502
12 3GC0 AMP 30.9598
13 6LVK EVC 30.9904
14 6LVK EVC 30.9904
15 2WU6 DKI 31.5789
16 3GQI ACP 31.5789
17 6FYL 3NG 31.8885
18 5Y86 HRM 32.1981
19 5X8I SQZ 32.8173
20 6FYV 3NG 32.8173
21 5X8I SQZ 32.8173
22 4E1Z 0MX 32.9897
23 5ZTN CUR 33.4365
24 5ZTN CUR 33.4365
25 6YLC OXW 34.1693
26 6YLC OXW 34.1693
27 4AUA 4AU 34.202
28 4BCM T7Z 34.5515
29 4CFU 2WC 34.6535
30 3SRV S19 34.657
31 4BCN T9N 34.6667
32 6GUE FB8 34.7682
33 4AU8 Z3R 34.7973
34 4AU8 Z3R 34.7973
35 4AU8 Z3R 34.7973
36 4AU8 Z3R 34.7973
37 5LMK 6ZK 35.0168
38 3O0G 3O0 35.6164
39 1UNH IXM 35.6164
40 4DC2 ADE 36.2229
41 5LI1 ANP 36.2229
42 1BYG STU 36.3309
43 1PHK ATP 37.9195
44 2F57 23D 38.8013
45 4NM5 ADP 39.0093
46 3ZRM ZRM 39.0093
47 3ZRM ZRM 39.0093
48 2JLD AG1 39.0093
49 4BHN BH9 40.5573
50 4BHN BH9 40.5573
51 3HZT J60 43.0341
52 2V7O DRN 43.6533
53 6CMJ F6J 43.9252
54 5HQ0 LZ9 44.702
55 2A19 ANP 44.7183
56 2VZ6 FEF 45.0479
57 2VZ6 FEF 45.0479
58 2VN9 GVD 46.5116
59 2VN9 GVD 46.5116
60 2ZV2 609 47.3154
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