Receptor
PDB id Resolution Class Description Source Keywords
3MA3 2.3 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PROTO-ONCOGENE SERINE THREONINE K (PIM1) IN COMPLEX WITH A CONSENSUS PEPTIDE AND A NAPHTHO-DIL IGAND HOMO SAPIENS ONCOGENE KINASE SERINE-THREONINE PIM1 STRUCTURAL GENOMICCONSORTIUM SGC ALTERNATIVE INITIATION ATP-BINDING MANGAMEMBRANE METAL-BINDING NUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KITRANSFERASE HOST-VIRUS INTERACTION VIRAL IMMUNOEVASION VVIRULENCE CELL CYCLE CELL MEMBRANE
Ref.: NEW POTENT DUAL INHIBITORS OF CK2 AND PIM KINASES: AND STRUCTURAL INSIGHTS. FASEB J. V. 24 3171 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
01I A:313;
Valid;
none;
ic50 = 60 nM
296.231 C16 H8 O6 c1cc2...
LYS ARG ARG ARG HIS PRO SER B:1;
Valid;
none;
submit data
925.135 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N70 2.1 Å EC: 2.7.11.1 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 (80)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 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 4K1B Ki = 0.003 nM 1OC C26 H24 F2 N8 O c1ccc(c(c1....
9 4XH6 ic50 = 2.71 uM HUL C16 H12 O6 COc1c(cc2c....
10 1YXU - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 1XWS - BI1 C25 H24 N4 O2 CN(C)CCCn1....
12 3R04 ic50 = 0.12 uM UNQ C19 H20 N4 O3 c1cc2c(cc1....
13 5O12 - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
14 5VUA ic50 = 92 nM 8GX C22 H22 N4 O3 COc1ccc2c(....
15 5IPJ ic50 = 0.3 nM 6CD C20 H23 N5 O2 C[C@@H]1c2....
16 2C3I Kd = 25 nM IYZ C18 H18 N4 O CC(=O)c1cc....
17 3VBW ic50 = 6 uM 0FN C10 H5 N O2 c1ccc2c(c1....
18 5VUB ic50 = 447 nM 8GU C22 H22 N4 O3 COc1ccc2c(....
19 3F2A ic50 = 57 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
20 5TOE ic50 = 2.5 uM 7GK C18 H17 N5 c1cc(ccc1c....
21 4WT6 ic50 = 0.012 uM 3U6 C20 H20 N6 S c1cc(nc(c1....
22 5O13 - 9G5 C26 H24 Cl N3 O3 CN1CCCN(CC....
23 4N70 Ki = 0.001 nM 2HX C23 H22 F3 N5 O2 C[C@H]1CN(....
24 4WRS ic50 = 0.4 nM 3U1 C24 H21 F2 N5 O c1cc(c(c(c....
25 2XIX - XIX C2 H5 N5 c1([nH]nc(....
26 2J2I ic50 = 0.2 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
27 3VBQ ic50 = 470 pM 0F5 C20 H21 N5 O2 S c1cc(cc(c1....
28 5TEL - 7AJ C24 H28 Cl N5 O2 CN1CCN(CC1....
29 2OBJ ic50 = 0.05 uM VRV C18 H11 Br N2 O2 c1ccc(cc1)....
30 2O3P ic50 = 1.1 uM QUE C15 H10 O7 c1cc(c(cc1....
31 3VBY ic50 = 28 uM 0FR C13 H9 N O2 c1ccc2c(c1....
32 2XIY - XIY C8 H8 N2 O c1ccc2c(c1....
33 5V80 - 971 C20 H24 N8 O CN1CCN(CC1....
34 4A7C ic50 = 0.006 uM E46 C18 H19 F3 N6 O c1cc(cc(c1....
35 3BGQ Ki = 11 nM VX2 C18 H18 F3 N5 c1cc(cc(c1....
36 5O11 ic50 = 0.216 uM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
37 3R02 ic50 = 0.001 uM UNM C15 H17 Br N2 O3 c1c2cc(oc2....
38 4K18 Ki = 1.1 nM 1OB C21 H14 F N5 O2 c1cc(ccc1C....
39 5DIA - 5E6 C22 H23 N7 c1cc(nc(c1....
40 5KZI ic50 = 0.07 nM 6YN C22 H21 F2 N7 c1cc(c(c(c....
41 2BIK - BI1 C25 H24 N4 O2 CN(C)CCCn1....
42 4BZN ic50 = 1.441 uM UGX C18 H23 N3 O2 S CC(C)(C)CN....
43 3VBV ic50 = 10 uM 0FK C10 H8 N2 O2 c1cc2ccc(n....
44 3UIX ic50 = 0.151 uM Q17 C17 H18 N4 O c1ccc2c(c1....
45 1YXV - LI6 C10 H9 N O3 CN1c2ccccc....
46 3UMW ic50 = 3 nM 596 C22 H22 N4 O3 COc1ccc2c(....
47 1YHS ic50 = 0.01 uM STU C28 H26 N4 O3 C[C@@]12[C....
48 2XJ1 Kd = 28 nM XJ1 C19 H22 N4 O2 c1cc(cc(c1....
49 2O64 Kd = 0.34 uM MYU C15 H10 O8 c1cc(c(cc1....
50 4ALW ic50 = 27 nM HY7 C16 H17 Br N4 O2 CN1CCN(CC1....
51 3BGZ Ki = 0.55 uM VX3 C21 H15 N O2 c1ccc(cc1)....
52 2O63 Kd = 0.78 uM MYC C15 H10 O8 c1c(cc(c(c....
53 5V82 Ki = 0.07 nM 96Y C21 H19 F2 N7 Cc1cncc(n1....
54 3VC4 ic50 = 24 nM 0FS C11 H6 F3 N O2 S c1cc(cc(c1....
55 5DHJ Ki = 0.2 uM 5E5 C12 H10 N4 Cc1c2cc(nc....
56 2XIZ - XIZ C8 H7 N O2 c1cnccc1C=....
57 1YI3 ic50 = 4 uM LY2 C19 H17 N O3 c1ccc(cc1)....
58 2XJ2 Kd = 66 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
59 1YI4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
60 3R00 ic50 = 8.5 uM UNJ C9 H5 Br O3 c1cc2c(cc1....
61 3A99 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
62 3C4E ic50 ~ 100 uM C4E C13 H11 N3 c1ccc(cc1)....
63 3MA3 ic50 = 60 nM 01I C16 H8 O6 c1cc2c(cc(....
64 3VBX ic50 = 17 uM 0FO C9 H5 Br O3 c1cc2c(cc1....
65 5DGZ Ki = 14 nM L20 C24 H23 N5 O Cc1c2cc(cc....
66 2OI4 ic50 = 2.5 nM JM1 C23 H12 F N3 O3 Ru c1ccc2c(c1....
67 5EOL ic50 = 0.3 nM 5QO C21 H21 N5 O Cc1c2nc3c(....
68 5VUC ic50 = 2 nM 8GR C23 H23 N3 O3 COc1ccc2c(....
69 3WE8 - RUI C18 H7 N2 O2 Ru c1cc2c3c4c....
70 3BWF ic50 = 0.6 nM DWC C23 H9 N3 O4 Os c1cc2c3c(c....
71 6MT0 - JYG C23 H25 N5 O2 C[C@@H]1c2....
72 4WSY ic50 = 0.017 uM 3U5 C19 H13 N5 S c1ccc2c(c1....
73 4BZO ic50 = 0.013 uM 676 C22 H22 F N5 O2 c1ccc(cc1)....
74 5DWR Ki < 0.001 uM 5H7 C24 H23 F3 N4 O C[C@H]1C[C....
75 4XHK ic50 = 5 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
76 4K0Y Ki = 15 nM 1OA C18 H18 F N5 O2 c1cc(ccc1N....
77 4DTK ic50 < 0.004 uM 7LI C18 H23 N3 O3 S CC(C)Oc1cc....
78 4N6Z Ki = 16 nM 2HW C15 H19 N7 O c1cncc(c1N....
79 6NO9 Ki = 0.03 nM KUV C20 H22 F3 N7 O S Cn1c(c(cn1....
80 4AS0 - RPS C20 H19 N2 O3 Ru S3 c1c2c(cc3c....
70% Homology Family (80)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 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 4K1B Ki = 0.003 nM 1OC C26 H24 F2 N8 O c1ccc(c(c1....
9 4XH6 ic50 = 2.71 uM HUL C16 H12 O6 COc1c(cc2c....
10 1YXU - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 1XWS - BI1 C25 H24 N4 O2 CN(C)CCCn1....
12 3R04 ic50 = 0.12 uM UNQ C19 H20 N4 O3 c1cc2c(cc1....
13 5O12 - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
14 5VUA ic50 = 92 nM 8GX C22 H22 N4 O3 COc1ccc2c(....
15 5IPJ ic50 = 0.3 nM 6CD C20 H23 N5 O2 C[C@@H]1c2....
16 2C3I Kd = 25 nM IYZ C18 H18 N4 O CC(=O)c1cc....
17 3VBW ic50 = 6 uM 0FN C10 H5 N O2 c1ccc2c(c1....
18 5VUB ic50 = 447 nM 8GU C22 H22 N4 O3 COc1ccc2c(....
19 3F2A ic50 = 57 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
20 5TOE ic50 = 2.5 uM 7GK C18 H17 N5 c1cc(ccc1c....
21 4WT6 ic50 = 0.012 uM 3U6 C20 H20 N6 S c1cc(nc(c1....
22 5O13 - 9G5 C26 H24 Cl N3 O3 CN1CCCN(CC....
23 4N70 Ki = 0.001 nM 2HX C23 H22 F3 N5 O2 C[C@H]1CN(....
24 4WRS ic50 = 0.4 nM 3U1 C24 H21 F2 N5 O c1cc(c(c(c....
25 2XIX - XIX C2 H5 N5 c1([nH]nc(....
26 2J2I ic50 = 0.2 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
27 3VBQ ic50 = 470 pM 0F5 C20 H21 N5 O2 S c1cc(cc(c1....
28 5TEL - 7AJ C24 H28 Cl N5 O2 CN1CCN(CC1....
29 2OBJ ic50 = 0.05 uM VRV C18 H11 Br N2 O2 c1ccc(cc1)....
30 2O3P ic50 = 1.1 uM QUE C15 H10 O7 c1cc(c(cc1....
31 3VBY ic50 = 28 uM 0FR C13 H9 N O2 c1ccc2c(c1....
32 2XIY - XIY C8 H8 N2 O c1ccc2c(c1....
33 5V80 - 971 C20 H24 N8 O CN1CCN(CC1....
34 4A7C ic50 = 0.006 uM E46 C18 H19 F3 N6 O c1cc(cc(c1....
35 3BGQ Ki = 11 nM VX2 C18 H18 F3 N5 c1cc(cc(c1....
36 5O11 ic50 = 0.216 uM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
37 3R02 ic50 = 0.001 uM UNM C15 H17 Br N2 O3 c1c2cc(oc2....
38 4K18 Ki = 1.1 nM 1OB C21 H14 F N5 O2 c1cc(ccc1C....
39 5DIA - 5E6 C22 H23 N7 c1cc(nc(c1....
40 5KZI ic50 = 0.07 nM 6YN C22 H21 F2 N7 c1cc(c(c(c....
41 2BIK - BI1 C25 H24 N4 O2 CN(C)CCCn1....
42 4BZN ic50 = 1.441 uM UGX C18 H23 N3 O2 S CC(C)(C)CN....
43 3VBV ic50 = 10 uM 0FK C10 H8 N2 O2 c1cc2ccc(n....
44 3UIX ic50 = 0.151 uM Q17 C17 H18 N4 O c1ccc2c(c1....
45 1YXV - LI6 C10 H9 N O3 CN1c2ccccc....
46 3UMW ic50 = 3 nM 596 C22 H22 N4 O3 COc1ccc2c(....
47 1YHS ic50 = 0.01 uM STU C28 H26 N4 O3 C[C@@]12[C....
48 2XJ1 Kd = 28 nM XJ1 C19 H22 N4 O2 c1cc(cc(c1....
49 2O64 Kd = 0.34 uM MYU C15 H10 O8 c1cc(c(cc1....
50 4ALW ic50 = 27 nM HY7 C16 H17 Br N4 O2 CN1CCN(CC1....
51 3BGZ Ki = 0.55 uM VX3 C21 H15 N O2 c1ccc(cc1)....
52 2O63 Kd = 0.78 uM MYC C15 H10 O8 c1c(cc(c(c....
53 5V82 Ki = 0.07 nM 96Y C21 H19 F2 N7 Cc1cncc(n1....
54 3VC4 ic50 = 24 nM 0FS C11 H6 F3 N O2 S c1cc(cc(c1....
55 5DHJ Ki = 0.2 uM 5E5 C12 H10 N4 Cc1c2cc(nc....
56 2XIZ - XIZ C8 H7 N O2 c1cnccc1C=....
57 1YI3 ic50 = 4 uM LY2 C19 H17 N O3 c1ccc(cc1)....
58 2XJ2 Kd = 66 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
59 1YI4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
60 3R00 ic50 = 8.5 uM UNJ C9 H5 Br O3 c1cc2c(cc1....
61 3A99 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
62 3C4E ic50 ~ 100 uM C4E C13 H11 N3 c1ccc(cc1)....
63 3MA3 ic50 = 60 nM 01I C16 H8 O6 c1cc2c(cc(....
64 3VBX ic50 = 17 uM 0FO C9 H5 Br O3 c1cc2c(cc1....
65 5DGZ Ki = 14 nM L20 C24 H23 N5 O Cc1c2cc(cc....
66 2OI4 ic50 = 2.5 nM JM1 C23 H12 F N3 O3 Ru c1ccc2c(c1....
67 5EOL ic50 = 0.3 nM 5QO C21 H21 N5 O Cc1c2nc3c(....
68 5VUC ic50 = 2 nM 8GR C23 H23 N3 O3 COc1ccc2c(....
69 3WE8 - RUI C18 H7 N2 O2 Ru c1cc2c3c4c....
70 3BWF ic50 = 0.6 nM DWC C23 H9 N3 O4 Os c1cc2c3c(c....
71 6MT0 - JYG C23 H25 N5 O2 C[C@@H]1c2....
72 4WSY ic50 = 0.017 uM 3U5 C19 H13 N5 S c1ccc2c(c1....
73 4BZO ic50 = 0.013 uM 676 C22 H22 F N5 O2 c1ccc(cc1)....
74 5DWR Ki < 0.001 uM 5H7 C24 H23 F3 N4 O C[C@H]1C[C....
75 4XHK ic50 = 5 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
76 4K0Y Ki = 15 nM 1OA C18 H18 F N5 O2 c1cc(ccc1N....
77 4DTK ic50 < 0.004 uM 7LI C18 H23 N3 O3 S CC(C)Oc1cc....
78 4N6Z Ki = 16 nM 2HW C15 H19 N7 O c1cncc(c1N....
79 6NO9 Ki = 0.03 nM KUV C20 H22 F3 N7 O S Cn1c(c(cn1....
80 4AS0 - RPS C20 H19 N2 O3 Ru S3 c1c2c(cc3c....
50% Homology Family (81)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 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 4K1B Ki = 0.003 nM 1OC C26 H24 F2 N8 O c1ccc(c(c1....
9 4XH6 ic50 = 2.71 uM HUL C16 H12 O6 COc1c(cc2c....
10 1YXU - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 1XWS - BI1 C25 H24 N4 O2 CN(C)CCCn1....
12 3R04 ic50 = 0.12 uM UNQ C19 H20 N4 O3 c1cc2c(cc1....
13 5O12 - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
14 5VUA ic50 = 92 nM 8GX C22 H22 N4 O3 COc1ccc2c(....
15 5IPJ ic50 = 0.3 nM 6CD C20 H23 N5 O2 C[C@@H]1c2....
16 2C3I Kd = 25 nM IYZ C18 H18 N4 O CC(=O)c1cc....
17 3VBW ic50 = 6 uM 0FN C10 H5 N O2 c1ccc2c(c1....
18 5VUB ic50 = 447 nM 8GU C22 H22 N4 O3 COc1ccc2c(....
19 3F2A ic50 = 57 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
20 5TOE ic50 = 2.5 uM 7GK C18 H17 N5 c1cc(ccc1c....
21 4WT6 ic50 = 0.012 uM 3U6 C20 H20 N6 S c1cc(nc(c1....
22 5O13 - 9G5 C26 H24 Cl N3 O3 CN1CCCN(CC....
23 4N70 Ki = 0.001 nM 2HX C23 H22 F3 N5 O2 C[C@H]1CN(....
24 4WRS ic50 = 0.4 nM 3U1 C24 H21 F2 N5 O c1cc(c(c(c....
25 2XIX - XIX C2 H5 N5 c1([nH]nc(....
26 2J2I ic50 = 0.2 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
27 3VBQ ic50 = 470 pM 0F5 C20 H21 N5 O2 S c1cc(cc(c1....
28 5TEL - 7AJ C24 H28 Cl N5 O2 CN1CCN(CC1....
29 2OBJ ic50 = 0.05 uM VRV C18 H11 Br N2 O2 c1ccc(cc1)....
30 2O3P ic50 = 1.1 uM QUE C15 H10 O7 c1cc(c(cc1....
31 3VBY ic50 = 28 uM 0FR C13 H9 N O2 c1ccc2c(c1....
32 2XIY - XIY C8 H8 N2 O c1ccc2c(c1....
33 5V80 - 971 C20 H24 N8 O CN1CCN(CC1....
34 4A7C ic50 = 0.006 uM E46 C18 H19 F3 N6 O c1cc(cc(c1....
35 3BGQ Ki = 11 nM VX2 C18 H18 F3 N5 c1cc(cc(c1....
36 5O11 ic50 = 0.216 uM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
37 3R02 ic50 = 0.001 uM UNM C15 H17 Br N2 O3 c1c2cc(oc2....
38 4K18 Ki = 1.1 nM 1OB C21 H14 F N5 O2 c1cc(ccc1C....
39 5DIA - 5E6 C22 H23 N7 c1cc(nc(c1....
40 5KZI ic50 = 0.07 nM 6YN C22 H21 F2 N7 c1cc(c(c(c....
41 2BIK - BI1 C25 H24 N4 O2 CN(C)CCCn1....
42 4BZN ic50 = 1.441 uM UGX C18 H23 N3 O2 S CC(C)(C)CN....
43 3VBV ic50 = 10 uM 0FK C10 H8 N2 O2 c1cc2ccc(n....
44 3UIX ic50 = 0.151 uM Q17 C17 H18 N4 O c1ccc2c(c1....
45 1YXV - LI6 C10 H9 N O3 CN1c2ccccc....
46 3UMW ic50 = 3 nM 596 C22 H22 N4 O3 COc1ccc2c(....
47 1YHS ic50 = 0.01 uM STU C28 H26 N4 O3 C[C@@]12[C....
48 2XJ1 Kd = 28 nM XJ1 C19 H22 N4 O2 c1cc(cc(c1....
49 2O64 Kd = 0.34 uM MYU C15 H10 O8 c1cc(c(cc1....
50 4ALW ic50 = 27 nM HY7 C16 H17 Br N4 O2 CN1CCN(CC1....
51 3BGZ Ki = 0.55 uM VX3 C21 H15 N O2 c1ccc(cc1)....
52 2O63 Kd = 0.78 uM MYC C15 H10 O8 c1c(cc(c(c....
53 5V82 Ki = 0.07 nM 96Y C21 H19 F2 N7 Cc1cncc(n1....
54 3VC4 ic50 = 24 nM 0FS C11 H6 F3 N O2 S c1cc(cc(c1....
55 5DHJ Ki = 0.2 uM 5E5 C12 H10 N4 Cc1c2cc(nc....
56 2XIZ - XIZ C8 H7 N O2 c1cnccc1C=....
57 1YI3 ic50 = 4 uM LY2 C19 H17 N O3 c1ccc(cc1)....
58 2XJ2 Kd = 66 nM 985 C19 H22 N4 O2 C[N@]1CCCN....
59 1YI4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
60 3R00 ic50 = 8.5 uM UNJ C9 H5 Br O3 c1cc2c(cc1....
61 3A99 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
62 3C4E ic50 ~ 100 uM C4E C13 H11 N3 c1ccc(cc1)....
63 3MA3 ic50 = 60 nM 01I C16 H8 O6 c1cc2c(cc(....
64 3VBX ic50 = 17 uM 0FO C9 H5 Br O3 c1cc2c(cc1....
65 5DGZ Ki = 14 nM L20 C24 H23 N5 O Cc1c2cc(cc....
66 2OI4 ic50 = 2.5 nM JM1 C23 H12 F N3 O3 Ru c1ccc2c(c1....
67 5EOL ic50 = 0.3 nM 5QO C21 H21 N5 O Cc1c2nc3c(....
68 5VUC ic50 = 2 nM 8GR C23 H23 N3 O3 COc1ccc2c(....
69 3WE8 - RUI C18 H7 N2 O2 Ru c1cc2c3c4c....
70 3BWF ic50 = 0.6 nM DWC C23 H9 N3 O4 Os c1cc2c3c(c....
71 6MT0 - JYG C23 H25 N5 O2 C[C@@H]1c2....
72 4WSY ic50 = 0.017 uM 3U5 C19 H13 N5 S c1ccc2c(c1....
73 4BZO ic50 = 0.013 uM 676 C22 H22 F N5 O2 c1ccc(cc1)....
74 5DWR Ki < 0.001 uM 5H7 C24 H23 F3 N4 O C[C@H]1C[C....
75 4XHK ic50 = 5 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
76 4K0Y Ki = 15 nM 1OA C18 H18 F N5 O2 c1cc(ccc1N....
77 4DTK ic50 < 0.004 uM 7LI C18 H23 N3 O3 S CC(C)Oc1cc....
78 4N6Z Ki = 16 nM 2HW C15 H19 N7 O c1cncc(c1N....
79 6NO9 Ki = 0.03 nM KUV C20 H22 F3 N7 O S Cn1c(c(cn1....
80 4AS0 - RPS C20 H19 N2 O3 Ru S3 c1c2c(cc3c....
81 4X7Q ic50 = 14 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 01I; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 01I 1 1
2 14I 0.481481 1
Ligand no: 2; Ligand: LYS ARG ARG ARG HIS PRO SER; Similar ligands found: 87
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ARG ARG ARG HIS PRO SER 1 1
2 LYS ARG ARG ARG HIS PRO SER GLY 0.815126 0.953125
3 HIS HIS ALA SER PRO ARG LYS 0.623188 0.9375
4 SER HIS PRO ARG PRO ILE ARG VAL 0.574468 0.884058
5 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.549296 0.884058
6 ALA ARG SER HIS SEP TYR PRO ALA 0.529032 0.802632
7 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.526316 0.833333
8 SER ARG ASP HIS SER ARG THR PRO MET 0.519231 0.835616
9 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.514793 0.813333
10 SER PRO LYS ARG ILE ALA 0.51145 0.848485
11 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.5 0.850746
12 5JP PRO LYS ARG ILE ALA 0.5 0.835821
13 LYS PRO HIS SER ASP 0.5 0.861538
14 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.496504 0.724638
15 ARG ARG ARG GLU ARG SER PRO THR ARG 0.496454 0.850746
16 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.494186 0.819444
17 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.493506 0.768116
18 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.483871 0.852941
19 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.47973 0.768116
20 THR LYS PRO ARG 0.475 0.83871
21 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.472603 0.808219
22 GLY HIS ARG PRO NH2 0.469231 0.903226
23 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.466667 0.772727
24 MET TRP ARG PRO TRP 0.460526 0.774648
25 ARG LEU TYR HIS SEP LEU PRO ALA 0.460123 0.792208
26 ARG PRO LYS ARG ILE ALA 0.457143 0.818182
27 GLY HIS ARG PRO 0.453846 0.903226
28 DMG PRO ARG ARG ARG SER ARG LYS PRO 0.453125 0.838235
29 THR PRO ARG ARG SER MLZ SER ALA 0.452555 0.802817
30 ARG SEP PRO VAL PHE SER 0.45098 0.791667
31 LEU ASP PRO ARG 0.450382 0.764706
32 TYR PRO LYS ARG ILE ALA 0.449664 0.8
33 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.446541 0.764706
34 LYS PRO VAL LEU ARG THR ALA 0.445205 0.797101
35 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.444444 0.672131
36 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.442308 0.828571
37 ARG PRO LYS PRO LEU VAL ASP PRO 0.437956 0.830769
38 DPN PRO DAR CYS NH2 0.432836 0.8125
39 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.432432 0.820895
40 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.431507 0.753846
41 LYS GLY GLY ALA ALY ARG HIS ARG 0.430464 0.776119
42 PHE PRO ARG 0.429688 0.822581
43 ACE PHE HIS PRO ALA NH2 0.42963 0.757576
44 PRO PRO LYS LYS LYS ARG LYS VAL 0.428571 0.625
45 SER SER TYR ARG ARG PRO VAL GLY ILE 0.427673 0.808219
46 GLU ARG THR ILE PRO ILE THR ARG GLU 0.426573 0.823529
47 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.42515 0.736111
48 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.423913 0.763158
49 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.423529 0.768116
50 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.422078 0.720588
51 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 0.422078 0.791045
52 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.421965 0.797297
53 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.421053 0.728571
54 LYS ARG LYS 0.421053 0.66129
55 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.420455 0.805556
56 ARG HIS LYS ALY LEU MET PHE LYS 0.420382 0.680556
57 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.41875 0.724638
58 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.418301 0.808824
59 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.416667 0.835616
60 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.41573 0.824324
61 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.415493 0.757576
62 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.415301 0.789474
63 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.414634 0.816901
64 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.41358 0.808219
65 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.412429 0.75
66 GLU LYS PRO SER SER SER 0.412214 0.784615
67 LYS HIS LYS 0.411765 0.725806
68 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.410256 0.71831
69 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.410112 0.816901
70 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.409836 0.6875
71 ALA LYS PHE ARG HIS ASP 0.409722 0.746269
72 ALA ALA ARG KCR SER ALA PRO ALA 0.409091 0.823529
73 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.407821 0.813333
74 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.407643 0.720588
75 LYS SER HIS GLN GLU 0.407407 0.738462
76 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.406977 0.842857
77 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.406667 0.808824
78 ALA ARG MLZ SER ALA PRO ALA THR 0.403974 0.791667
79 1IP CYS PHE SER LYS PRO ARG 0.403727 0.855072
80 DPN PRO DAR DTH NH2 0.402878 0.833333
81 ARG ARG ALA SEP ALA PRO LEU PRO 0.402597 0.780822
82 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.402367 0.726027
83 ARG ARG ARG ARG SER TRP TYR 0.40146 0.787879
84 SER PRO ARG LEU PRO LEU LEU GLU SER 0.401408 0.815385
85 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.4 0.726027
86 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.4 0.764706
87 ILE SER PRO ARG THR LEU ASP ALA TRP 0.4 0.810811
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: 42
This union binding pocket(no: 1) in the query (biounit: 4n70.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 6JKM ADP 27.1341
2 6K3L 3NG 28.9941
3 4DC2 ADE 29.2683
4 4H3P ANP 29.5732
5 4H3P ANP 29.5732
6 5LPZ ADP 29.5732
7 3PTG 932 29.5732
8 6A1G 9OL 30.1829
9 5WNL STU 30.4878
10 5WNL STU 30.4878
11 5Y86 HRM 30.7927
12 5X8I SQZ 31.0976
13 6FYV 3NG 31.4024
14 2JLD AG1 32.0122
15 2F2U M77 32.0122
16 2JLD AG1 32.0122
17 2F2U M77 32.0122
18 6FYL 3NG 32.622
19 3O0G 3O0 34.2466
20 1UNH IXM 34.2466
21 3GQI ACP 35.2761
22 3TXO 07U 35.3659
23 3TXO 07U 35.3659
24 3SRV S19 36.1011
25 3SRV S19 36.1011
26 4UX9 ANP 36.2805
27 4UX9 ANP 36.2805
28 4CFU 2WC 36.3036
29 4CFU 2WC 36.3036
30 6GUE FB8 36.4238
31 4BCQ TJF 36.5448
32 4BCM T7Z 36.5448
33 3BU5 ATP 36.6013
34 4BCN T9N 36.6667
35 4BCN T9N 36.6667
36 1PHK ATP 37.2483
37 2V7O DRN 37.5
38 3PLS ANP 37.9195
39 4NM5 ADP 38.7195
40 4OTH DRN 39.3293
41 2PVF ACP 39.3293
42 1U59 STU 39.3728
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