Receptor
PDB id Resolution Class Description Source Keywords
2XIY 2.2 Å EC: 2.7.1.37 PROTEIN KINASE PIM-1 IN COMPLEX WITH FRAGMENT-2 FROM CRYSTALLOGRAPHIC FRAGMENT SCREEN HOMO SAPIENS PHOSPHORYLATION TRANSFERASE
Ref.: CRYSTALLOGRAPHIC FRAGMENT SCREEN IDENTIFIES CINNAMI DERIVATIVES AS STARTING POINTS FOR POTENT PIM-1 INH ACTA CRYSTALLOGR.,SECT.D V. 67 156 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1309;
Invalid;
none;
submit data
35.453 Cl [Cl-]
DMS A:1308;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
GOL A:1310;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
XIY A:1307;
Valid;
none;
submit data
148.162 C8 H8 N2 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N70 2.1 Å EC: 2.7.1.37 PIM1 COMPLEXED WITH A PYRIDYLCARBOXAMIDE HOMO SAPIENS KINASE PHOSPHORYLATION TRANSFERASE-TRANSFERASE INHIBITOR C
Ref.: STRUCTURE GUIDED OPTIMIZATION, IN VITRO ACTIVITY, A VIVO ACTIVITY OF PAN-PIM KINASE INHIBITORS. ACS MED CHEM LETT V. 4 1193 2013
Members (88)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1XR1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4MBI - 26K C13 H17 N7 CN(C)CCNc1....
3 5TEX ic50 = 0.4 uM 7AU C25 H25 Cl N4 O Cn1c(c(c2c....
4 4MTA - 2D2 C12 H10 O3 Cc1c(cc(o1....
5 3VBT ic50 = 37 uM 0F9 C9 H7 Cl N2 O c1cc(c(cc1....
6 1YXX - LI7 C14 H10 N2 O2 c1ccc2c(c1....
7 5IIS Ki < 0.001 uM 6CB C23 H19 F N6 O Cc1cc(cc(n....
8 6L11 ic50 = 705 nM E2C C21 H27 Cl N2 O CCN(CC)CCC....
9 4K1B Ki = 0.003 nM 1OC C26 H24 F2 N8 O c1ccc(c(c1....
10 4XH6 ic50 = 2.71 uM HUL C16 H12 O6 COc1c(cc2c....
11 1YXU - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 1XWS - BI1 C25 H24 N4 O2 CN(C)CCCn1....
13 3R04 ic50 = 0.12 uM UNQ C19 H20 N4 O3 c1cc2c(cc1....
14 5O12 - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
15 5VUA ic50 = 92 nM 8GX C22 H22 N4 O3 COc1ccc2c(....
16 5IPJ Kd = 1.3 nM 6CD C20 H23 N5 O2 C[C@@H]1c2....
17 2C3I Kd = 25 nM IYZ C18 H18 N4 O CC(=O)c1cc....
18 3VBW ic50 = 6 uM 0FN C10 H5 N O2 c1ccc2c(c1....
19 5VUB ic50 = 447 nM 8GU C22 H22 N4 O3 COc1ccc2c(....
20 3F2A ic50 = 57 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
21 5TOE ic50 = 2.5 uM 7GK C18 H17 N5 c1cc(ccc1c....
22 4WT6 ic50 = 0.012 uM 3U6 C20 H20 N6 S c1cc(nc(c1....
23 5O13 - 9G5 C26 H24 Cl N3 O3 CN1CCCN(CC....
24 4N70 Ki = 0.001 nM 2HX C23 H22 F3 N5 O2 C[C@H]1CN(....
25 4WRS ic50 = 0.4 nM 3U1 C24 H21 F2 N5 O c1cc(c(c(c....
26 2XIX - XIX C2 H5 N5 c1([nH]nc(....
27 2J2I ic50 = 0.2 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
28 3VBQ ic50 = 470 pM 0F5 C20 H21 N5 O2 S c1cc(cc(c1....
29 5TEL - 7AJ C24 H28 Cl N5 O2 CN1CCN(CC1....
30 2OBJ ic50 = 0.05 uM VRV C18 H11 Br N2 O2 c1ccc(cc1)....
31 2O3P ic50 = 1.1 uM QUE C15 H10 O7 c1cc(c(cc1....
32 3VBY ic50 = 28 uM 0FR C13 H9 N O2 c1ccc2c(c1....
33 2XIY - XIY C8 H8 N2 O c1ccc2c(c1....
34 6VRV - WFY C15 H18 Cl F N4 O Cc1cn(c2c1....
35 5V80 - 971 C20 H24 N8 O CN1CCN(CC1....
36 4A7C ic50 = 0.006 uM E46 C18 H19 F3 N6 O c1cc(cc(c1....
37 6L14 ic50 = 181.5 nM E2L C20 H23 Cl N2 O c1ccc2c(c1....
38 3BGQ Ki = 11 nM VX2 C18 H18 F3 N5 c1cc(cc(c1....
39 5O11 ic50 = 0.216 uM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
40 6L16 ic50 = 1.7 nM E2U C20 H25 Cl N4 O c1cc2c(cc1....
41 3R02 ic50 = 0.001 uM UNM C15 H17 Br N2 O3 c1c2cc(oc2....
42 4K18 Ki = 1.1 nM 1OB C21 H14 F N5 O2 c1cc(ccc1C....
43 5DIA - 5E6 C22 H23 N7 c1cc(nc(c1....
44 5KZI ic50 = 0.07 nM 6YN C22 H21 F2 N7 c1cc(c(c(c....
45 2BIK - BI1 C25 H24 N4 O2 CN(C)CCCn1....
46 4BZN ic50 = 1.441 uM UGX C18 H23 N3 O2 S CC(C)(C)CN....
47 3VBV ic50 = 10 uM 0FK C10 H8 N2 O2 c1cc2ccc(n....
48 3UIX ic50 = 0.151 uM Q17 C17 H18 N4 O c1ccc2c(c1....
49 1YXV - LI6 C10 H9 N O3 CN1c2ccccc....
50 3UMW ic50 = 3 nM 596 C22 H22 N4 O3 COc1ccc2c(....
51 1YHS ic50 = 0.01 uM STU C28 H26 N4 O3 C[C@@]12[C....
52 2XJ1 Kd = 28 nM XJ1 C19 H22 N4 O2 c1cc(cc(c1....
53 2O64 ic50 = 0.34 uM MYU C15 H10 O8 c1cc(c(cc1....
54 4ALW ic50 = 27 nM HY7 C16 H17 Br N4 O2 CN1CCN(CC1....
55 3BGZ Ki = 0.55 uM VX3 C21 H15 N O2 c1ccc(cc1)....
56 6VRU - ROY C17 H20 Cl2 N4 O c1c(c2c(c(....
57 2O63 ic50 = 0.78 uM MYC C15 H10 O8 c1c(cc(c(c....
58 5V82 Ki = 0.07 nM 96Y C21 H19 F2 N7 Cc1cncc(n1....
59 3VC4 ic50 = 24 nM 0FS C11 H6 F3 N O2 S c1cc(cc(c1....
60 5DHJ Ki = 0.2 uM 5E5 C12 H10 N4 Cc1c2cc(nc....
61 2XIZ - XIZ C8 H7 N O2 c1cnccc1C=....
62 1YI3 ic50 = 4 uM LY2 C19 H17 N O3 c1ccc(cc1)....
63 2XJ2 Kd = 66 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
64 1YI4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
65 3R00 ic50 = 8.5 uM UNJ C9 H5 Br O3 c1cc2c(cc1....
66 3A99 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
67 3C4E ic50 ~ 100 uM C4E C13 H11 N3 c1ccc(cc1)....
68 3MA3 ic50 = 60 nM 01I C16 H8 O6 c1cc2c(cc(....
69 3VBX ic50 = 17 uM 0FO C9 H5 Br O3 c1cc2c(cc1....
70 5DGZ Ki = 14 nM L20 C24 H23 N5 O Cc1c2cc(cc....
71 2OI4 ic50 = 2.5 nM JM1 C23 H12 F N3 O3 Ru c1ccc2c(c1....
72 5EOL ic50 = 0.3 nM 5QO C21 H21 N5 O Cc1c2nc3c(....
73 5VUC ic50 = 2 nM 8GR C23 H23 N3 O3 COc1ccc2c(....
74 3WE8 - RUI C18 H7 N2 O2 Ru c1cc2c3c4c....
75 6L17 - E2X C19 H23 Cl N4 O c1cncc2c1N....
76 3BWF ic50 = 200 pM DWC C23 H9 N3 O4 Os c1cc2c3c(c....
77 6MT0 - JYG C23 H25 N5 O2 C[C@@H]1c2....
78 4WSY ic50 = 0.017 uM 3U5 C19 H13 N5 S c1ccc2c(c1....
79 4BZO ic50 = 0.013 uM 676 C22 H22 F N5 O2 c1ccc(cc1)....
80 5DWR Ki < 0.001 uM 5H7 C24 H23 F3 N4 O C[C@H]1C[C....
81 6L13 ic50 = 241.7 nM E2F C19 H21 Cl N2 O c1ccc2c(c1....
82 4XHK ic50 = 5 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
83 4K0Y Ki = 15 nM 1OA C18 H18 F N5 O2 c1cc(ccc1N....
84 4DTK ic50 < 0.004 uM 7LI C18 H23 N3 O3 S CC(C)Oc1cc....
85 4N6Z Ki = 16 nM 2HW C15 H19 N7 O c1cncc(c1N....
86 6NO9 Ki = 0.03 nM KUV C20 H22 F3 N7 O S Cn1c(c(cn1....
87 6L12 ic50 = 162 nM E2R C19 H21 Cl N2 O c1ccc2c(c1....
88 4AS0 - RPS C20 H19 N2 O3 Ru S3 c1c2c(cc3c....
70% Homology Family (88)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1XR1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4MBI - 26K C13 H17 N7 CN(C)CCNc1....
3 5TEX ic50 = 0.4 uM 7AU C25 H25 Cl N4 O Cn1c(c(c2c....
4 4MTA - 2D2 C12 H10 O3 Cc1c(cc(o1....
5 3VBT ic50 = 37 uM 0F9 C9 H7 Cl N2 O c1cc(c(cc1....
6 1YXX - LI7 C14 H10 N2 O2 c1ccc2c(c1....
7 5IIS Ki < 0.001 uM 6CB C23 H19 F N6 O Cc1cc(cc(n....
8 6L11 ic50 = 705 nM E2C C21 H27 Cl N2 O CCN(CC)CCC....
9 4K1B Ki = 0.003 nM 1OC C26 H24 F2 N8 O c1ccc(c(c1....
10 4XH6 ic50 = 2.71 uM HUL C16 H12 O6 COc1c(cc2c....
11 1YXU - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 1XWS - BI1 C25 H24 N4 O2 CN(C)CCCn1....
13 3R04 ic50 = 0.12 uM UNQ C19 H20 N4 O3 c1cc2c(cc1....
14 5O12 - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
15 5VUA ic50 = 92 nM 8GX C22 H22 N4 O3 COc1ccc2c(....
16 5IPJ Kd = 1.3 nM 6CD C20 H23 N5 O2 C[C@@H]1c2....
17 2C3I Kd = 25 nM IYZ C18 H18 N4 O CC(=O)c1cc....
18 3VBW ic50 = 6 uM 0FN C10 H5 N O2 c1ccc2c(c1....
19 5VUB ic50 = 447 nM 8GU C22 H22 N4 O3 COc1ccc2c(....
20 3F2A ic50 = 57 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
21 5TOE ic50 = 2.5 uM 7GK C18 H17 N5 c1cc(ccc1c....
22 4WT6 ic50 = 0.012 uM 3U6 C20 H20 N6 S c1cc(nc(c1....
23 5O13 - 9G5 C26 H24 Cl N3 O3 CN1CCCN(CC....
24 4N70 Ki = 0.001 nM 2HX C23 H22 F3 N5 O2 C[C@H]1CN(....
25 4WRS ic50 = 0.4 nM 3U1 C24 H21 F2 N5 O c1cc(c(c(c....
26 2XIX - XIX C2 H5 N5 c1([nH]nc(....
27 2J2I ic50 = 0.2 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
28 3VBQ ic50 = 470 pM 0F5 C20 H21 N5 O2 S c1cc(cc(c1....
29 5TEL - 7AJ C24 H28 Cl N5 O2 CN1CCN(CC1....
30 2OBJ ic50 = 0.05 uM VRV C18 H11 Br N2 O2 c1ccc(cc1)....
31 2O3P ic50 = 1.1 uM QUE C15 H10 O7 c1cc(c(cc1....
32 3VBY ic50 = 28 uM 0FR C13 H9 N O2 c1ccc2c(c1....
33 2XIY - XIY C8 H8 N2 O c1ccc2c(c1....
34 6VRV - WFY C15 H18 Cl F N4 O Cc1cn(c2c1....
35 5V80 - 971 C20 H24 N8 O CN1CCN(CC1....
36 4A7C ic50 = 0.006 uM E46 C18 H19 F3 N6 O c1cc(cc(c1....
37 6L14 ic50 = 181.5 nM E2L C20 H23 Cl N2 O c1ccc2c(c1....
38 3BGQ Ki = 11 nM VX2 C18 H18 F3 N5 c1cc(cc(c1....
39 5O11 ic50 = 0.216 uM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
40 6L16 ic50 = 1.7 nM E2U C20 H25 Cl N4 O c1cc2c(cc1....
41 3R02 ic50 = 0.001 uM UNM C15 H17 Br N2 O3 c1c2cc(oc2....
42 4K18 Ki = 1.1 nM 1OB C21 H14 F N5 O2 c1cc(ccc1C....
43 5DIA - 5E6 C22 H23 N7 c1cc(nc(c1....
44 5KZI ic50 = 0.07 nM 6YN C22 H21 F2 N7 c1cc(c(c(c....
45 2BIK - BI1 C25 H24 N4 O2 CN(C)CCCn1....
46 4BZN ic50 = 1.441 uM UGX C18 H23 N3 O2 S CC(C)(C)CN....
47 3VBV ic50 = 10 uM 0FK C10 H8 N2 O2 c1cc2ccc(n....
48 3UIX ic50 = 0.151 uM Q17 C17 H18 N4 O c1ccc2c(c1....
49 1YXV - LI6 C10 H9 N O3 CN1c2ccccc....
50 3UMW ic50 = 3 nM 596 C22 H22 N4 O3 COc1ccc2c(....
51 1YHS ic50 = 0.01 uM STU C28 H26 N4 O3 C[C@@]12[C....
52 2XJ1 Kd = 28 nM XJ1 C19 H22 N4 O2 c1cc(cc(c1....
53 2O64 ic50 = 0.34 uM MYU C15 H10 O8 c1cc(c(cc1....
54 4ALW ic50 = 27 nM HY7 C16 H17 Br N4 O2 CN1CCN(CC1....
55 3BGZ Ki = 0.55 uM VX3 C21 H15 N O2 c1ccc(cc1)....
56 6VRU - ROY C17 H20 Cl2 N4 O c1c(c2c(c(....
57 2O63 ic50 = 0.78 uM MYC C15 H10 O8 c1c(cc(c(c....
58 5V82 Ki = 0.07 nM 96Y C21 H19 F2 N7 Cc1cncc(n1....
59 3VC4 ic50 = 24 nM 0FS C11 H6 F3 N O2 S c1cc(cc(c1....
60 5DHJ Ki = 0.2 uM 5E5 C12 H10 N4 Cc1c2cc(nc....
61 2XIZ - XIZ C8 H7 N O2 c1cnccc1C=....
62 1YI3 ic50 = 4 uM LY2 C19 H17 N O3 c1ccc(cc1)....
63 2XJ2 Kd = 66 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
64 1YI4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
65 3R00 ic50 = 8.5 uM UNJ C9 H5 Br O3 c1cc2c(cc1....
66 3A99 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
67 3C4E ic50 ~ 100 uM C4E C13 H11 N3 c1ccc(cc1)....
68 3MA3 ic50 = 60 nM 01I C16 H8 O6 c1cc2c(cc(....
69 3VBX ic50 = 17 uM 0FO C9 H5 Br O3 c1cc2c(cc1....
70 5DGZ Ki = 14 nM L20 C24 H23 N5 O Cc1c2cc(cc....
71 2OI4 ic50 = 2.5 nM JM1 C23 H12 F N3 O3 Ru c1ccc2c(c1....
72 5EOL ic50 = 0.3 nM 5QO C21 H21 N5 O Cc1c2nc3c(....
73 5VUC ic50 = 2 nM 8GR C23 H23 N3 O3 COc1ccc2c(....
74 3WE8 - RUI C18 H7 N2 O2 Ru c1cc2c3c4c....
75 6L17 - E2X C19 H23 Cl N4 O c1cncc2c1N....
76 3BWF ic50 = 200 pM DWC C23 H9 N3 O4 Os c1cc2c3c(c....
77 6MT0 - JYG C23 H25 N5 O2 C[C@@H]1c2....
78 4WSY ic50 = 0.017 uM 3U5 C19 H13 N5 S c1ccc2c(c1....
79 4BZO ic50 = 0.013 uM 676 C22 H22 F N5 O2 c1ccc(cc1)....
80 5DWR Ki < 0.001 uM 5H7 C24 H23 F3 N4 O C[C@H]1C[C....
81 6L13 ic50 = 241.7 nM E2F C19 H21 Cl N2 O c1ccc2c(c1....
82 4XHK ic50 = 5 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
83 4K0Y Ki = 15 nM 1OA C18 H18 F N5 O2 c1cc(ccc1N....
84 4DTK ic50 < 0.004 uM 7LI C18 H23 N3 O3 S CC(C)Oc1cc....
85 4N6Z Ki = 16 nM 2HW C15 H19 N7 O c1cncc(c1N....
86 6NO9 Ki = 0.03 nM KUV C20 H22 F3 N7 O S Cn1c(c(cn1....
87 6L12 ic50 = 162 nM E2R C19 H21 Cl N2 O c1ccc2c(c1....
88 4AS0 - RPS C20 H19 N2 O3 Ru S3 c1c2c(cc3c....
50% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1XR1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4MBI - 26K C13 H17 N7 CN(C)CCNc1....
3 5TEX ic50 = 0.4 uM 7AU C25 H25 Cl N4 O Cn1c(c(c2c....
4 4MTA - 2D2 C12 H10 O3 Cc1c(cc(o1....
5 3VBT ic50 = 37 uM 0F9 C9 H7 Cl N2 O c1cc(c(cc1....
6 1YXX - LI7 C14 H10 N2 O2 c1ccc2c(c1....
7 5IIS Ki < 0.001 uM 6CB C23 H19 F N6 O Cc1cc(cc(n....
8 6L11 ic50 = 705 nM E2C C21 H27 Cl N2 O CCN(CC)CCC....
9 4K1B Ki = 0.003 nM 1OC C26 H24 F2 N8 O c1ccc(c(c1....
10 4XH6 ic50 = 2.71 uM HUL C16 H12 O6 COc1c(cc2c....
11 1YXU - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 1XWS - BI1 C25 H24 N4 O2 CN(C)CCCn1....
13 3R04 ic50 = 0.12 uM UNQ C19 H20 N4 O3 c1cc2c(cc1....
14 5O12 - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
15 5VUA ic50 = 92 nM 8GX C22 H22 N4 O3 COc1ccc2c(....
16 5IPJ Kd = 1.3 nM 6CD C20 H23 N5 O2 C[C@@H]1c2....
17 2C3I Kd = 25 nM IYZ C18 H18 N4 O CC(=O)c1cc....
18 3VBW ic50 = 6 uM 0FN C10 H5 N O2 c1ccc2c(c1....
19 5VUB ic50 = 447 nM 8GU C22 H22 N4 O3 COc1ccc2c(....
20 3F2A ic50 = 57 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
21 5TOE ic50 = 2.5 uM 7GK C18 H17 N5 c1cc(ccc1c....
22 4WT6 ic50 = 0.012 uM 3U6 C20 H20 N6 S c1cc(nc(c1....
23 5O13 - 9G5 C26 H24 Cl N3 O3 CN1CCCN(CC....
24 4N70 Ki = 0.001 nM 2HX C23 H22 F3 N5 O2 C[C@H]1CN(....
25 4WRS ic50 = 0.4 nM 3U1 C24 H21 F2 N5 O c1cc(c(c(c....
26 2XIX - XIX C2 H5 N5 c1([nH]nc(....
27 2J2I ic50 = 0.2 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
28 3VBQ ic50 = 470 pM 0F5 C20 H21 N5 O2 S c1cc(cc(c1....
29 5TEL - 7AJ C24 H28 Cl N5 O2 CN1CCN(CC1....
30 2OBJ ic50 = 0.05 uM VRV C18 H11 Br N2 O2 c1ccc(cc1)....
31 2O3P ic50 = 1.1 uM QUE C15 H10 O7 c1cc(c(cc1....
32 3VBY ic50 = 28 uM 0FR C13 H9 N O2 c1ccc2c(c1....
33 2XIY - XIY C8 H8 N2 O c1ccc2c(c1....
34 6VRV - WFY C15 H18 Cl F N4 O Cc1cn(c2c1....
35 5V80 - 971 C20 H24 N8 O CN1CCN(CC1....
36 4A7C ic50 = 0.006 uM E46 C18 H19 F3 N6 O c1cc(cc(c1....
37 6L14 ic50 = 181.5 nM E2L C20 H23 Cl N2 O c1ccc2c(c1....
38 3BGQ Ki = 11 nM VX2 C18 H18 F3 N5 c1cc(cc(c1....
39 5O11 ic50 = 0.216 uM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
40 6L16 ic50 = 1.7 nM E2U C20 H25 Cl N4 O c1cc2c(cc1....
41 3R02 ic50 = 0.001 uM UNM C15 H17 Br N2 O3 c1c2cc(oc2....
42 4K18 Ki = 1.1 nM 1OB C21 H14 F N5 O2 c1cc(ccc1C....
43 5DIA - 5E6 C22 H23 N7 c1cc(nc(c1....
44 5KZI ic50 = 0.07 nM 6YN C22 H21 F2 N7 c1cc(c(c(c....
45 2BIK - BI1 C25 H24 N4 O2 CN(C)CCCn1....
46 4BZN ic50 = 1.441 uM UGX C18 H23 N3 O2 S CC(C)(C)CN....
47 3VBV ic50 = 10 uM 0FK C10 H8 N2 O2 c1cc2ccc(n....
48 3UIX ic50 = 0.151 uM Q17 C17 H18 N4 O c1ccc2c(c1....
49 1YXV - LI6 C10 H9 N O3 CN1c2ccccc....
50 3UMW ic50 = 3 nM 596 C22 H22 N4 O3 COc1ccc2c(....
51 1YHS ic50 = 0.01 uM STU C28 H26 N4 O3 C[C@@]12[C....
52 2XJ1 Kd = 28 nM XJ1 C19 H22 N4 O2 c1cc(cc(c1....
53 2O64 ic50 = 0.34 uM MYU C15 H10 O8 c1cc(c(cc1....
54 4ALW ic50 = 27 nM HY7 C16 H17 Br N4 O2 CN1CCN(CC1....
55 3BGZ Ki = 0.55 uM VX3 C21 H15 N O2 c1ccc(cc1)....
56 6VRU - ROY C17 H20 Cl2 N4 O c1c(c2c(c(....
57 2O63 ic50 = 0.78 uM MYC C15 H10 O8 c1c(cc(c(c....
58 5V82 Ki = 0.07 nM 96Y C21 H19 F2 N7 Cc1cncc(n1....
59 3VC4 ic50 = 24 nM 0FS C11 H6 F3 N O2 S c1cc(cc(c1....
60 5DHJ Ki = 0.2 uM 5E5 C12 H10 N4 Cc1c2cc(nc....
61 2XIZ - XIZ C8 H7 N O2 c1cnccc1C=....
62 1YI3 ic50 = 4 uM LY2 C19 H17 N O3 c1ccc(cc1)....
63 2XJ2 Kd = 66 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
64 1YI4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
65 3R00 ic50 = 8.5 uM UNJ C9 H5 Br O3 c1cc2c(cc1....
66 3A99 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
67 3C4E ic50 ~ 100 uM C4E C13 H11 N3 c1ccc(cc1)....
68 3MA3 ic50 = 60 nM 01I C16 H8 O6 c1cc2c(cc(....
69 3VBX ic50 = 17 uM 0FO C9 H5 Br O3 c1cc2c(cc1....
70 5DGZ Ki = 14 nM L20 C24 H23 N5 O Cc1c2cc(cc....
71 2OI4 ic50 = 2.5 nM JM1 C23 H12 F N3 O3 Ru c1ccc2c(c1....
72 5EOL ic50 = 0.3 nM 5QO C21 H21 N5 O Cc1c2nc3c(....
73 5VUC ic50 = 2 nM 8GR C23 H23 N3 O3 COc1ccc2c(....
74 3WE8 - RUI C18 H7 N2 O2 Ru c1cc2c3c4c....
75 6L17 - E2X C19 H23 Cl N4 O c1cncc2c1N....
76 3BWF ic50 = 200 pM DWC C23 H9 N3 O4 Os c1cc2c3c(c....
77 6MT0 - JYG C23 H25 N5 O2 C[C@@H]1c2....
78 4WSY ic50 = 0.017 uM 3U5 C19 H13 N5 S c1ccc2c(c1....
79 4BZO ic50 = 0.013 uM 676 C22 H22 F N5 O2 c1ccc(cc1)....
80 5DWR Ki < 0.001 uM 5H7 C24 H23 F3 N4 O C[C@H]1C[C....
81 6L13 ic50 = 241.7 nM E2F C19 H21 Cl N2 O c1ccc2c(c1....
82 4XHK ic50 = 5 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
83 4K0Y Ki = 15 nM 1OA C18 H18 F N5 O2 c1cc(ccc1N....
84 4DTK ic50 < 0.004 uM 7LI C18 H23 N3 O3 S CC(C)Oc1cc....
85 4N6Z Ki = 16 nM 2HW C15 H19 N7 O c1cncc(c1N....
86 6NO9 Ki = 0.03 nM KUV C20 H22 F3 N7 O S Cn1c(c(cn1....
87 6L12 ic50 = 162 nM E2R C19 H21 Cl N2 O c1ccc2c(c1....
88 4AS0 - RPS C20 H19 N2 O3 Ru S3 c1c2c(cc3c....
89 4X7Q ic50 = 14 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XIY; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 XIY 1 1
2 2XO 0.6 0.818182
3 4BX 0.531915 0.710526
4 6N4 0.458333 0.651163
Similar Ligands (3D)
Ligand no: 1; Ligand: XIY; Similar ligands found: 1306
No: Ligand Similarity coefficient
1 1M2 0.9987
2 2BG 0.9954
3 717 0.9823
4 BZ2 0.9783
5 8ZE 0.9749
6 BCU 0.9746
7 5XC 0.9740
8 ABV 0.9724
9 ICB 0.9720
10 2MI 0.9712
11 P92 0.9708
12 JB5 0.9697
13 BZ3 0.9696
14 4FS 0.9691
15 N2I 0.9690
16 E5X 0.9689
17 F9Y 0.9687
18 AX7 0.9685
19 MR1 0.9680
20 ES5 0.9680
21 5OB 0.9678
22 03V 0.9670
23 4P5 0.9667
24 4ZA 0.9665
25 2AQ 0.9665
26 4BZ 0.9664
27 ESP 0.9663
28 H42 0.9659
29 KDV 0.9658
30 270 0.9646
31 4WL 0.9646
32 COU 0.9639
33 NIZ 0.9636
34 ET2 0.9636
35 0HN 0.9627
36 1F1 0.9626
37 0JD 0.9624
38 XM0 0.9623
39 PNZ 0.9621
40 AMH 0.9616
41 KOJ 0.9616
42 OCH 0.9614
43 6NT 0.9612
44 4FA 0.9612
45 BSX 0.9607
46 JDN 0.9606
47 0HO 0.9592
48 4NM 0.9592
49 8WT 0.9592
50 6NI 0.9592
51 6FZ 0.9584
52 2ZM 0.9582
53 FEH 0.9576
54 ANN 0.9573
55 FBB 0.9566
56 VGD 0.9562
57 ISZ 0.9556
58 3NY 0.9555
59 11S 0.9553
60 BNF 0.9552
61 4JT 0.9552
62 JAW 0.9546
63 JND 0.9546
64 ASO 0.9543
65 J6W 0.9538
66 ESX 0.9535
67 CXF 0.9535
68 CLW 0.9534
69 JB8 0.9531
70 5VM 0.9530
71 JAE 0.9530
72 BHO 0.9530
73 PHB 0.9530
74 ES2 0.9529
75 NPO 0.9527
76 4JQ 0.9526
77 5NI 0.9526
78 K2T 0.9524
79 268 0.9524
80 3A9 0.9522
81 ABI 0.9521
82 2HU 0.9519
83 CFI 0.9519
84 YRL 0.9519
85 FK1 0.9514
86 I1E 0.9514
87 FBM 0.9513
88 15N 0.9513
89 H4N 0.9512
90 I3A 0.9509
91 36R 0.9507
92 BPN 0.9507
93 MQN 0.9506
94 HBD 0.9506
95 CWM 0.9501
96 R9Y 0.9498
97 E1T 0.9497
98 Q88 0.9497
99 SYV 0.9496
100 0TU 0.9494
101 Z82 0.9494
102 DIN 0.9493
103 ES9 0.9491
104 1P8 0.9491
105 6RQ 0.9489
106 9ZE 0.9489
107 DHR 0.9487
108 9R5 0.9486
109 5WV 0.9483
110 259 0.9483
111 5MI 0.9482
112 MRW 0.9480
113 TPA 0.9480
114 4YO 0.9479
115 7W4 0.9479
116 4BY 0.9479
117 8NY 0.9477
118 PEA 0.9474
119 HY1 0.9471
120 ES7 0.9471
121 258 0.9469
122 INO 0.9467
123 CWJ 0.9466
124 IFL 0.9462
125 A7W 0.9462
126 5MB 0.9461
127 LDP 0.9461
128 PAB 0.9460
129 SLS 0.9459
130 GJZ 0.9458
131 JA8 0.9457
132 F4E 0.9456
133 KJU 0.9454
134 LNR 0.9453
135 F60 0.9453
136 HDH 0.9451
137 UNJ 0.9450
138 2HQ 0.9450
139 BZX 0.9448
140 14O 0.9447
141 M3H 0.9447
142 5H1 0.9444
143 7HQ 0.9444
144 E7S 0.9442
145 SHA 0.9440
146 FAN 0.9440
147 PHU 0.9438
148 NNO 0.9438
149 OTR 0.9438
150 6AI 0.9437
151 HC4 0.9437
152 9FL 0.9436
153 4VP 0.9436
154 2A9 0.9434
155 GLC 0.9434
156 RM1 0.9432
157 PRA 0.9431
158 9CA 0.9427
159 HMH 0.9426
160 KTW 0.9425
161 NYL 0.9424
162 4BL 0.9424
163 XQ0 0.9423
164 1P7 0.9422
165 F9P 0.9421
166 2K4 0.9420
167 ES0 0.9420
168 AEF 0.9420
169 3ZB 0.9419
170 94W 0.9417
171 4XR 0.9417
172 TH7 0.9416
173 5LA 0.9413
174 FP1 0.9411
175 J9Q 0.9411
176 36E 0.9408
177 PZM 0.9407
178 NOY 0.9406
179 DE5 0.9404
180 LCN 0.9403
181 N8Y 0.9403
182 5GU 0.9401
183 CWS 0.9401
184 1IT 0.9401
185 JLZ 0.9400
186 PIM 0.9396
187 TSS 0.9395
188 2HO 0.9394
189 PBZ 0.9393
190 PIY 0.9391
191 ISN 0.9390
192 ESI 0.9390
193 TGX 0.9387
194 FHB 0.9387
195 BHA 0.9387
196 P72 0.9386
197 5B1 0.9383
198 HBA 0.9383
199 3DO 0.9381
200 4MA 0.9381
201 AC6 0.9379
202 97T 0.9379
203 2D0 0.9378
204 DHB 0.9377
205 5QY 0.9376
206 TTL 0.9375
207 4NC 0.9375
208 KKN 0.9375
209 XX2 0.9375
210 NOJ 0.9374
211 D48 0.9374
212 G2F 0.9372
213 DOB 0.9372
214 ASC 0.9371
215 AHR 0.9370
216 428 0.9370
217 4A3 0.9367
218 93K 0.9366
219 4M0 0.9362
220 KUF 0.9357
221 PAC 0.9354
222 FA0 0.9353
223 TCA 0.9353
224 3HM 0.9352
225 86J 0.9351
226 MYJ 0.9350
227 CHB 0.9349
228 TYL 0.9347
229 HA5 0.9346
230 5NU 0.9346
231 1Y6 0.9345
232 174 0.9344
233 L99 0.9344
234 173 0.9344
235 9TW 0.9342
236 NFM 0.9342
237 GAL 0.9339
238 RB5 0.9334
239 XYL 0.9334
240 826 0.9334
241 45L 0.9333
242 7W1 0.9331
243 0P6 0.9331
244 069 0.9330
245 7VP 0.9330
246 EYV 0.9330
247 3Z8 0.9326
248 7MU 0.9326
249 J9N 0.9325
250 URC 0.9325
251 CTL 0.9322
252 2HC 0.9321
253 5CU 0.9321
254 M4T 0.9320
255 DGJ 0.9320
256 EVF 0.9319
257 3PF 0.9319
258 C2B 0.9319
259 SNO 0.9317
260 3ID 0.9317
261 0FN 0.9316
262 BGC 0.9313
263 IWT 0.9310
264 15E 0.9309
265 PZI 0.9307
266 H8N 0.9305
267 SKA 0.9305
268 J9T 0.9304
269 RNO 0.9303
270 IV2 0.9303
271 264 0.9302
272 4NB 0.9301
273 NDH 0.9301
274 12T 0.9300
275 42A 0.9299
276 IF7 0.9298
277 PO6 0.9298
278 KJH 0.9298
279 HX4 0.9297
280 J5I 0.9294
281 8WO 0.9292
282 8CM 0.9291
283 49F 0.9291
284 SE2 0.9290
285 ZXD 0.9290
286 QMP 0.9290
287 G3E 0.9289
288 PKU 0.9289
289 6TZ 0.9289
290 HX3 0.9287
291 2FY 0.9284
292 4HM 0.9282
293 BEA 0.9280
294 6KT 0.9279
295 L14 0.9278
296 LQ2 0.9278
297 4AA 0.9277
298 1DJ 0.9276
299 PEL 0.9276
300 IAC 0.9274
301 P9P 0.9274
302 MNN 0.9273
303 BTY 0.9272
304 52C 0.9269
305 82I 0.9268
306 0BP 0.9268
307 HQT 0.9266
308 EOL 0.9265
309 12Q 0.9265
310 PHE 0.9265
311 5RN 0.9264
312 9FE 0.9264
313 42J 0.9262
314 1PT 0.9262
315 GO2 0.9261
316 K34 0.9258
317 B40 0.9258
318 G3F 0.9257
319 PBA 0.9255
320 1DW 0.9254
321 N2Z 0.9254
322 FYU 0.9251
323 IHB 0.9251
324 QUZ 0.9251
325 4JM 0.9250
326 2LP 0.9250
327 SW7 0.9250
328 5JL 0.9249
329 PPY 0.9248
330 G4D 0.9247
331 NSP 0.9247
332 FBA 0.9247
333 EUG 0.9246
334 4M4 0.9246
335 ODO 0.9246
336 5QX 0.9245
337 NPY 0.9245
338 LZM 0.9242
339 PXL 0.9241
340 KTA 0.9239
341 HQJ 0.9239
342 R8S 0.9238
343 4JL 0.9238
344 RBL 0.9237
345 LYL 0.9235
346 M1Q 0.9234
347 FK8 0.9234
348 FUD 0.9234
349 261 0.9233
350 2EC 0.9232
351 1LN 0.9230
352 FA1 0.9230
353 8TX 0.9230
354 JFJ 0.9229
355 DMD 0.9228
356 2CK 0.9228
357 1A7 0.9228
358 75K 0.9225
359 SNU 0.9224
360 ICO 0.9224
361 J9W 0.9224
362 TZL 0.9223
363 ZBT 0.9223
364 M5K 0.9219
365 0W1 0.9218
366 3R6 0.9218
367 JG8 0.9217
368 MS9 0.9217
369 CPZ 0.9216
370 XBT 0.9216
371 M2K 0.9216
372 SWA 0.9215
373 MEW 0.9214
374 5RO 0.9214
375 TSR 0.9213
376 6VD 0.9210
377 MAJ 0.9210
378 14J 0.9210
379 B55 0.9208
380 GCS 0.9208
381 GDE 0.9207
382 GJP 0.9206
383 EXD 0.9205
384 M6N 0.9205
385 AEG 0.9205
386 MSR 0.9204
387 F31 0.9202
388 EA1 0.9201
389 XAZ 0.9199
390 4LW 0.9197
391 SRT 0.9193
392 VNL 0.9193
393 BDP 0.9193
394 KT7 0.9192
395 92P 0.9192
396 HCI 0.9192
397 4XV 0.9190
398 4RU 0.9189
399 RNS 0.9189
400 GRO 0.9188
401 MNM 0.9188
402 PRY 0.9187
403 F0J 0.9187
404 92K 0.9186
405 IFM 0.9184
406 OK7 0.9184
407 MXN 0.9183
408 YPN 0.9182
409 36Y 0.9182
410 QY9 0.9181
411 AFR 0.9180
412 LPK 0.9179
413 HSO 0.9178
414 Q24 0.9177
415 1HN 0.9176
416 3MB 0.9175
417 FQI 0.9174
418 61M 0.9173
419 5WZ 0.9173
420 67N 0.9172
421 C1M 0.9171
422 LT2 0.9171
423 8H8 0.9170
424 GOJ 0.9170
425 M4E 0.9168
426 L5V 0.9168
427 8W9 0.9168
428 URS 0.9167
429 8XL 0.9166
430 EMZ 0.9166
431 R8V 0.9166
432 OW4 0.9165
433 A5E 0.9165
434 6ME 0.9164
435 CN0 0.9164
436 R20 0.9162
437 0FK 0.9162
438 8HC 0.9161
439 4HC 0.9161
440 C2Y 0.9161
441 NCT 0.9161
442 DHS 0.9160
443 A7N 0.9160
444 DHK 0.9160
445 HHI 0.9159
446 M1A 0.9158
447 A29 0.9158
448 JZ4 0.9157
449 TT4 0.9157
450 OVM 0.9156
451 8NX 0.9156
452 RSO 0.9156
453 SRO 0.9155
454 PJW 0.9154
455 AJ2 0.9154
456 SN4 0.9153
457 ARP 0.9153
458 FBJ 0.9153
459 A7H 0.9152
460 8OZ 0.9151
461 K7M 0.9150
462 GLA 0.9150
463 BNL 0.9150
464 4MU 0.9150
465 V55 0.9149
466 MVN 0.9148
467 I3E 0.9148
468 M45 0.9148
469 RAT 0.9146
470 GTQ 0.9145
471 X0U 0.9144
472 AEH 0.9143
473 OTW 0.9143
474 SAN 0.9141
475 AX3 0.9139
476 271 0.9139
477 FCR 0.9138
478 6M9 0.9136
479 AJV 0.9136
480 BEN 0.9134
481 ALE 0.9133
482 5JQ 0.9132
483 H7Y 0.9132
484 CH9 0.9131
485 8IG 0.9131
486 2H5 0.9130
487 7N0 0.9127
488 PE0 0.9126
489 1L5 0.9126
490 BAM 0.9125
491 SOE 0.9123
492 B62 0.9123
493 HMU 0.9123
494 DEE 0.9123
495 XLS 0.9121
496 MPV 0.9121
497 0FO 0.9120
498 HPS 0.9119
499 0RW 0.9119
500 AZ8 0.9118
501 MO8 0.9118
502 XUL 0.9118
503 AQO 0.9118
504 44W 0.9116
505 AN3 0.9116
506 8S0 0.9115
507 BEZ 0.9115
508 2FQ 0.9114
509 BK9 0.9114
510 AOT 0.9113
511 HIS 0.9112
512 3XX 0.9112
513 PBC 0.9111
514 AC0 0.9110
515 RMN 0.9110
516 FDB 0.9110
517 27B 0.9110
518 44V 0.9109
519 VOH 0.9107
520 2LY 0.9106
521 IDM 0.9105
522 SKM 0.9105
523 X0V 0.9105
524 XHP 0.9104
525 LT1 0.9104
526 L22 0.9104
527 NTN 0.9103
528 JTH 0.9103
529 4XS 0.9102
530 DQU 0.9101
531 1SQ 0.9101
532 JZ9 0.9101
533 ZZT 0.9100
534 2BX 0.9099
535 B57 0.9098
536 SMN 0.9097
537 OXZ 0.9097
538 AL0 0.9096
539 3BU 0.9096
540 3OC 0.9096
541 MLT 0.9096
542 9RW 0.9095
543 149 0.9095
544 6AP 0.9094
545 B85 0.9093
546 S7J 0.9093
547 TZF 0.9091
548 6PC 0.9091
549 F05 0.9090
550 AAS 0.9090
551 CEE 0.9090
552 PH2 0.9089
553 YH7 0.9089
554 HHR 0.9089
555 SOR 0.9089
556 ZZZ 0.9088
557 24W 0.9087
558 IND 0.9087
559 4SX 0.9086
560 XDE 0.9083
561 HHA 0.9083
562 SKF 0.9082
563 XIZ 0.9082
564 GAF 0.9081
565 4FH 0.9080
566 5Q0 0.9078
567 GZL 0.9078
568 3DM 0.9077
569 NCA 0.9077
570 XRG 0.9076
571 24B 0.9075
572 DEN 0.9075
573 6GU 0.9075
574 TSU 0.9075
575 0LH 0.9074
576 OAA 0.9073
577 9EW 0.9072
578 DS0 0.9072
579 ORN 0.9071
580 CXP 0.9070
581 ES1 0.9070
582 BE2 0.9070
583 4CS 0.9068
584 R9S 0.9067
585 4ME 0.9065
586 M4S 0.9065
587 UFO 0.9065
588 5SG 0.9064
589 BDF 0.9063
590 KYA 0.9063
591 TWO 0.9063
592 SR1 0.9062
593 OVP 0.9062
594 1XM 0.9062
595 3HB 0.9062
596 DNF 0.9061
597 LZ1 0.9061
598 ONR 0.9061
599 S2P 0.9061
600 AMC 0.9060
601 ZYR 0.9060
602 5IQ 0.9058
603 KBG 0.9058
604 IFP 0.9057
605 NIO 0.9057
606 XQG 0.9056
607 GAB 0.9056
608 MWP 0.9055
609 PH3 0.9054
610 FBS 0.9054
611 VGL 0.9054
612 GIV 0.9052
613 BCP 0.9052
614 XAN 0.9052
615 QWN 0.9050
616 AES 0.9050
617 MPI 0.9049
618 4JJ 0.9049
619 APZ 0.9048
620 URO 0.9047
621 DHY 0.9047
622 LMR 0.9046
623 1LQ 0.9046
624 3M0 0.9045
625 GXL 0.9045
626 BZI 0.9045
627 X6X 0.9043
628 QSH 0.9043
629 EKZ 0.9043
630 YCP 0.9043
631 HLR 0.9042
632 4J8 0.9042
633 3R4 0.9041
634 54G 0.9041
635 TH0 0.9041
636 HHH 0.9040
637 BOA 0.9040
638 JZ2 0.9040
639 BZJ 0.9040
640 QXW 0.9040
641 ALL 0.9039
642 S2G 0.9039
643 OKG 0.9038
644 NBZ 0.9038
645 SX1 0.9037
646 8NB 0.9037
647 4XF 0.9036
648 0R1 0.9036
649 N5J 0.9036
650 HQY 0.9036
651 4TU 0.9036
652 3C4 0.9036
653 MWJ 0.9035
654 E7Z 0.9034
655 4V2 0.9033
656 OVV 0.9032
657 4Z4 0.9032
658 LGC 0.9031
659 PEY 0.9031
660 4JP 0.9031
661 HSM 0.9031
662 1MC 0.9030
663 3NT 0.9030
664 FDR 0.9029
665 SSB 0.9029
666 HH5 0.9028
667 1GN 0.9028
668 4CL 0.9027
669 3F0 0.9027
670 FBF 0.9027
671 OGA 0.9027
672 HBO 0.9024
673 SAL 0.9024
674 KMT 0.9023
675 WOO 0.9023
676 5M0 0.9023
677 BR9 0.9022
678 5TY 0.9022
679 FGZ 0.9020
680 0CU 0.9020
681 FH2 0.9018
682 XBZ 0.9018
683 OW7 0.9017
684 DRL 0.9017
685 3AB 0.9016
686 GLO 0.9016
687 GXY 0.9016
688 4VY 0.9016
689 HQD 0.9015
690 5MK 0.9015
691 RD4 0.9014
692 DX4 0.9014
693 AS3 0.9014
694 27Y 0.9013
695 FDK 0.9013
696 TMG 0.9012
697 2AL 0.9012
698 4HO 0.9011
699 FE DB1 0.9011
700 IPB 0.9010
701 GVG 0.9010
702 N1E 0.9010
703 7WG 0.9010
704 PA1 0.9009
705 EV0 0.9009
706 6M4 0.9009
707 AGK 0.9008
708 PBN 0.9007
709 MEV 0.9007
710 GLF 0.9007
711 T9G 0.9006
712 M6W 0.9006
713 3HA 0.9006
714 9DG 0.9006
715 3U4 0.9005
716 MCT 0.9004
717 0N7 0.9004
718 BZF 0.9004
719 XDK 0.9003
720 SAF 0.9002
721 8GC 0.9002
722 JPZ 0.9002
723 DBH 0.9002
724 DFB 0.9002
725 NLE 0.9001
726 152 0.9000
727 KTJ 0.9000
728 P7Y 0.8999
729 0R0 0.8999
730 2FG 0.8999
731 QSC 0.8999
732 AZA 0.8998
733 2AC 0.8998
734 5RG 0.8998
735 23A 0.8998
736 IOS 0.8997
737 TTY 0.8997
738 Z5P 0.8996
739 UNU 0.8996
740 XYP 0.8996
741 3VX 0.8994
742 TAG 0.8994
743 ADZ 0.8993
744 RHU 0.8993
745 R2P 0.8992
746 RIB 0.8992
747 JF2 0.8991
748 LR5 0.8991
749 3AE 0.8991
750 DHI 0.8990
751 COI 0.8990
752 MAH 0.8990
753 0F9 0.8990
754 2AK 0.8990
755 BQ2 0.8990
756 2FX 0.8990
757 QSB 0.8990
758 XYD 0.8989
759 2FT 0.8989
760 AZ9 0.8988
761 AKG 0.8988
762 RA7 0.8987
763 4HP 0.8987
764 GVH 0.8986
765 CXH 0.8985
766 S8V 0.8985
767 AMS 0.8985
768 92G 0.8984
769 2F6 0.8984
770 GWM 0.8983
771 275 0.8983
772 DBX 0.8983
773 5HN 0.8983
774 JBE 0.8982
775 UAN 0.8981
776 I4B 0.8980
777 EN1 0.8980
778 ICP 0.8978
779 PYD 0.8978
780 5WU 0.8976
781 0CT 0.8976
782 GCU 0.8976
783 GUN 0.8974
784 N91 0.8974
785 TIU 0.8974
786 URF 0.8973
787 GTR 0.8973
788 MBG 0.8972
789 HL4 0.8971
790 KJY 0.8971
791 SHI 0.8970
792 PRF 0.8970
793 WCE 0.8970
794 YZM 0.8969
795 YIO 0.8968
796 LXC 0.8968
797 VXX 0.8967
798 ADA 0.8966
799 M58 0.8966
800 A1U 0.8966
801 PZA 0.8966
802 7ME 0.8965
803 GIF 0.8964
804 GYE 0.8964
805 FF2 0.8964
806 LDU 0.8963
807 NMJ 0.8963
808 PCA 0.8962
809 4YS 0.8962
810 ISD 0.8961
811 DHC 0.8961
812 3QV 0.8960
813 P80 0.8960
814 MZG 0.8960
815 NK 0.8960
816 5JC 0.8960
817 2K8 0.8960
818 FPI 0.8960
819 2XX 0.8959
820 HDL 0.8959
821 GNM 0.8958
822 4ZE 0.8954
823 APS 0.8954
824 CLZ 0.8953
825 BML 0.8953
826 34A 0.8950
827 JZ3 0.8950
828 JKE 0.8949
829 8U3 0.8948
830 449 0.8948
831 OMD 0.8947
832 WBU 0.8947
833 E35 0.8946
834 BE7 0.8946
835 V1T 0.8946
836 4NZ 0.8946
837 MAN 0.8945
838 5MH 0.8945
839 6QF 0.8944
840 DMJ 0.8944
841 AZG 0.8944
842 YTX 0.8942
843 3IT 0.8942
844 QOS 0.8941
845 TDR 0.8940
846 P3K 0.8940
847 DIE 0.8939
848 0NX 0.8938
849 QBK 0.8937
850 53C 0.8937
851 5XB 0.8936
852 Z13 0.8935
853 2MP 0.8933
854 JP2 0.8933
855 PRZ 0.8933
856 JYB 0.8932
857 AAN 0.8932
858 1MR 0.8931
859 3QM 0.8931
860 4SV 0.8930
861 JF1 0.8930
862 SS1 0.8930
863 BDI 0.8929
864 293 0.8928
865 505 0.8927
866 PQ0 0.8927
867 290 0.8927
868 CFP 0.8927
869 L3Q 0.8926
870 0W8 0.8926
871 HHS 0.8925
872 SVN 0.8924
873 XCG 0.8924
874 MWM 0.8924
875 SYN 0.8924
876 BNS 0.8922
877 4JC 0.8922
878 2YU 0.8922
879 68A 0.8922
880 ZEC 0.8921
881 6Q3 0.8921
882 BPY 0.8920
883 QX4 0.8920
884 7B4 0.8920
885 P81 0.8920
886 HPA 0.8920
887 GCB 0.8919
888 PYF 0.8919
889 M5H 0.8919
890 9CL 0.8918
891 HBX 0.8918
892 39O 0.8917
893 1DV 0.8917
894 NBE 0.8916
895 4LV 0.8916
896 2GS 0.8915
897 1KP 0.8915
898 MUA 0.8914
899 PQK 0.8913
900 CFA 0.8913
901 KMY 0.8913
902 209 0.8912
903 LYS 0.8912
904 A2F 0.8911
905 4I8 0.8910
906 141 0.8910
907 3BZ 0.8910
908 7VS 0.8910
909 TIH 0.8909
910 DPN 0.8908
911 1CO 0.8907
912 HFA 0.8907
913 GLT 0.8907
914 OHG 0.8904
915 2O6 0.8903
916 FHC 0.8902
917 795 0.8901
918 2HG 0.8901
919 MET 0.8899
920 DFU 0.8899
921 M1H 0.8899
922 IGA 0.8899
923 15L 0.8898
924 EUE 0.8897
925 4JU 0.8897
926 FRU 0.8896
927 BP9 0.8896
928 ABN 0.8896
929 ES6 0.8895
930 10L 0.8895
931 Y8I 0.8894
932 EGR 0.8894
933 ADE 0.8894
934 NAG 0.8892
935 43M 0.8892
936 1NP 0.8890
937 P9E 0.8889
938 JBH 0.8889
939 SHG 0.8888
940 7D2 0.8888
941 R2B 0.8888
942 FA3 0.8886
943 BPW 0.8885
944 XQI 0.8885
945 13P 0.8882
946 5VL 0.8882
947 Q02 0.8882
948 3HP 0.8879
949 N9J 0.8879
950 DQA 0.8879
951 PD2 0.8878
952 FPY 0.8876
953 BRT 0.8876
954 GCO 0.8875
955 5UC 0.8875
956 JBK 0.8873
957 SJ5 0.8873
958 GUA 0.8871
959 DYA 0.8870
960 9DA 0.8869
961 NVU 0.8869
962 TM7 0.8867
963 23J 0.8865
964 56D 0.8864
965 4CH 0.8864
966 DEW 0.8863
967 HH8 0.8863
968 4CM 0.8863
969 282 0.8862
970 DVQ 0.8862
971 4ZC 0.8861
972 D3G 0.8861
973 HT4 0.8860
974 UFV 0.8860
975 JRB 0.8859
976 3MG 0.8857
977 QIV 0.8856
978 TYR 0.8856
979 9MG 0.8853
980 363 0.8852
981 M6Z 0.8851
982 7WV 0.8850
983 APG 0.8850
984 GLL 0.8850
985 QIC 0.8849
986 Y3L 0.8849
987 9BF 0.8849
988 GF4 0.8848
989 1LM 0.8848
990 H33 0.8848
991 AA 0.8846
992 TAR 0.8842
993 HNK 0.8841
994 MD6 0.8840
995 PXY 0.8840
996 M0Q 0.8839
997 SXS 0.8839
998 4XH 0.8837
999 ANC 0.8836
1000 RUY 0.8836
1001 1WD 0.8833
1002 AJY 0.8833
1003 42C 0.8831
1004 PDC 0.8830
1005 7HP 0.8830
1006 GZ2 0.8830
1007 TLA 0.8829
1008 N2M 0.8829
1009 BP1 0.8829
1010 O2A 0.8826
1011 4JO 0.8826
1012 PYJ 0.8826
1013 AZF 0.8825
1014 ORO 0.8825
1015 PPT 0.8823
1016 6MP 0.8821
1017 1Z6 0.8821
1018 O72 0.8821
1019 1P3 0.8820
1020 GLN 0.8820
1021 1SA 0.8819
1022 N7I 0.8819
1023 K3Q 0.8818
1024 PXM 0.8817
1025 EVA 0.8817
1026 PY7 0.8817
1027 F81 0.8816
1028 OA3 0.8815
1029 VK3 0.8815
1030 FUL 0.8815
1031 2MH 0.8814
1032 G3P 0.8813
1033 9HX 0.8813
1034 G3H 0.8813
1035 36M 0.8812
1036 KMH 0.8811
1037 8G0 0.8810
1038 N3W 0.8810
1039 2KA 0.8809
1040 2CQ 0.8809
1041 AM4 0.8808
1042 9TZ 0.8808
1043 HSE 0.8807
1044 30G 0.8807
1045 344 0.8807
1046 3SK 0.8807
1047 VNJ 0.8807
1048 QPR 0.8806
1049 GVY 0.8806
1050 DAL DAL 0.8804
1051 4JN 0.8804
1052 NQ 0.8804
1053 H5B 0.8803
1054 OHP 0.8803
1055 CIY 0.8801
1056 3SL 0.8801
1057 JF6 0.8801
1058 SD4 0.8800
1059 9YL 0.8799
1060 C9E 0.8799
1061 PYQ 0.8798
1062 HQE 0.8798
1063 B60 0.8797
1064 THA 0.8796
1065 PMF 0.8796
1066 SS2 0.8795
1067 B53 0.8795
1068 PMB 0.8794
1069 1WG 0.8793
1070 E3D 0.8792
1071 CTS 0.8791
1072 2QC 0.8791
1073 GLU 0.8791
1074 B24 0.8791
1075 2CZ 0.8790
1076 3AL 0.8790
1077 7WR 0.8790
1078 EYK 0.8790
1079 INE 0.8790
1080 RIP 0.8789
1081 7O4 0.8789
1082 9X7 0.8789
1083 S0E 0.8789
1084 BTE 0.8787
1085 ANF 0.8787
1086 3HG 0.8786
1087 IOL 0.8786
1088 K5W 0.8785
1089 Q6T 0.8784
1090 G5V 0.8784
1091 NGO 0.8783
1092 7WA 0.8783
1093 KP6 0.8781
1094 S76 0.8781
1095 1XA 0.8781
1096 S24 0.8779
1097 6FB 0.8778
1098 F4K 0.8778
1099 URQ 0.8777
1100 DOR 0.8776
1101 51R 0.8776
1102 M1E 0.8776
1103 FB2 0.8776
1104 7NI 0.8775
1105 XXG 0.8775
1106 FUC 0.8775
1107 NID 0.8774
1108 57O 0.8773
1109 UEG 0.8772
1110 25R 0.8771
1111 6CS 0.8770
1112 PFB 0.8770
1113 JBZ 0.8769
1114 FLC 0.8768
1115 MAQ 0.8768
1116 ABE 0.8767
1117 GBN 0.8766
1118 CIT 0.8765
1119 FBW 0.8765
1120 3V4 0.8764
1121 F4Z 0.8764
1122 TLD 0.8763
1123 4HS 0.8763
1124 PM6 0.8763
1125 RSF 0.8763
1126 LKA 0.8762
1127 PCR 0.8762
1128 C2A 0.8761
1129 BMA 0.8761
1130 ASP 0.8760
1131 IDH 0.8760
1132 TZE 0.8759
1133 1BN 0.8756
1134 286 0.8756
1135 OHJ 0.8754
1136 GGL 0.8754
1137 JBQ 0.8753
1138 IT2 0.8752
1139 NF3 0.8750
1140 LG4 0.8750
1141 TOF 0.8748
1142 DGL 0.8747
1143 2IT 0.8747
1144 JZ5 0.8747
1145 MAE 0.8747
1146 HYP 0.8746
1147 IUR 0.8746
1148 0MK 0.8745
1149 Q07 0.8744
1150 UY7 0.8744
1151 D1X 0.8742
1152 3FH 0.8741
1153 5GT 0.8740
1154 JXZ 0.8739
1155 AKH 0.8739
1156 7MX 0.8737
1157 K22 0.8733
1158 7MW 0.8732
1159 0XT 0.8732
1160 DRG 0.8731
1161 APY 0.8730
1162 XYS 0.8728
1163 AY4 0.8727
1164 6DP 0.8726
1165 PLQ 0.8725
1166 OXC 0.8724
1167 1WC 0.8722
1168 2CL 0.8721
1169 JIF 0.8720
1170 ES4 0.8720
1171 LVD 0.8720
1172 95Z 0.8719
1173 KBZ 0.8718
1174 150 0.8717
1175 E1P 0.8717
1176 1U6 0.8717
1177 FPN 0.8716
1178 PEP 0.8716
1179 3Z7 0.8714
1180 86L 0.8712
1181 2PG 0.8712
1182 TC7 0.8711
1183 5WY 0.8711
1184 PRO 0.8711
1185 34D 0.8711
1186 N4E 0.8710
1187 6M1 0.8710
1188 Q71 0.8709
1189 4KL 0.8708
1190 RXA 0.8707
1191 XXP 0.8707
1192 BZE 0.8706
1193 XCZ 0.8704
1194 7MH 0.8702
1195 DNA 0.8701
1196 SME 0.8700
1197 GRE 0.8700
1198 MQB 0.8698
1199 SEP 0.8698
1200 J1Z 0.8698
1201 B2J 0.8696
1202 GLY GLY 0.8696
1203 SYA 0.8696
1204 3WA 0.8695
1205 9KT 0.8693
1206 K32 0.8690
1207 1DU 0.8689
1208 AW5 0.8689
1209 JZ1 0.8688
1210 DX3 0.8686
1211 T6C 0.8686
1212 X48 0.8685
1213 EQT 0.8685
1214 ROI 0.8684
1215 GAG 0.8683
1216 R8A 0.8682
1217 SG2 0.8681
1218 QWW 0.8680
1219 DA1 0.8680
1220 C82 0.8680
1221 GDL 0.8679
1222 HKD 0.8676
1223 NGT 0.8674
1224 4JE 0.8672
1225 TEO 0.8671
1226 PFL 0.8670
1227 SVD 0.8670
1228 FBV 0.8669
1229 37T 0.8668
1230 NDM 0.8668
1231 NDG 0.8666
1232 NK2 0.8663
1233 DHQ 0.8663
1234 ARB 0.8661
1235 ZZ3 0.8661
1236 TEP 0.8660
1237 OXQ 0.8659
1238 7ZE 0.8658
1239 2A7 0.8657
1240 FB1 0.8656
1241 6F0 0.8655
1242 A13 0.8654
1243 B5D 0.8650
1244 32X 0.8649
1245 DTL 0.8647
1246 GBD 0.8647
1247 P84 0.8647
1248 I2E 0.8646
1249 9PY 0.8646
1250 IJZ 0.8644
1251 FCA 0.8640
1252 GZQ 0.8639
1253 G6D 0.8634
1254 GOO 0.8633
1255 ENO 0.8632
1256 FOT 0.8631
1257 NLA 0.8631
1258 QX2 0.8630
1259 WOT 0.8630
1260 UNC 0.8628
1261 DIU 0.8627
1262 G14 0.8626
1263 M2H 0.8625
1264 0TR 0.8625
1265 3VQ 0.8623
1266 K37 0.8623
1267 F12 0.8620
1268 OQC 0.8615
1269 HA7 0.8615
1270 TXW 0.8613
1271 CCU 0.8608
1272 2PC 0.8608
1273 HNT 0.8607
1274 C2U 0.8606
1275 BPU 0.8606
1276 7B3 0.8602
1277 TBP 0.8600
1278 W81 0.8600
1279 5OO 0.8599
1280 IZC 0.8598
1281 2ZV 0.8597
1282 LEU 0.8593
1283 C21 0.8593
1284 ST3 0.8593
1285 HJP 0.8591
1286 ODK 0.8586
1287 4MB 0.8583
1288 680 0.8580
1289 7I2 0.8578
1290 DNC 0.8575
1291 TP5 0.8574
1292 23W 0.8569
1293 5WX 0.8565
1294 S7A 0.8562
1295 FOA 0.8561
1296 PYC 0.8560
1297 KBB 0.8558
1298 E3X 0.8553
1299 TZC 0.8553
1300 A9P 0.8543
1301 KW8 0.8540
1302 SMV 0.8535
1303 9KH 0.8535
1304 KIB 0.8527
1305 3RK 0.8522
1306 7A2 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N70; Ligand: 2HX; Similar sites found with APoc: 78
This union binding pocket(no: 1) in the query (biounit: 4n70.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 6AC9 ANP 22.8659
2 6YA7 ADP 22.8659
3 6JKM ADP 27.1341
4 6XX7 ANP 27.7778
5 4JR7 GNP 28.3422
6 6K3L 3NG 28.9941
7 4DC2 ADE 29.2683
8 4H3P ANP 29.5732
9 4H3P ANP 29.5732
10 5LPZ ADP 29.5732
11 3PTG 932 29.5732
12 6A1G 9OL 30.1829
13 5WNL STU 30.4878
14 5WNL STU 30.4878
15 5Y86 HRM 30.7927
16 7A22 QWW 30.7927
17 5X8I SQZ 31.0976
18 6P5S 3NG 31.4024
19 6FYV 3NG 31.4024
20 2JLD AG1 32.0122
21 2JLD AG1 32.0122
22 3M2W L8I 32.107
23 6VRF ADP 32.4415
24 6VRF ADP 32.4415
25 3V8S