Receptor
PDB id Resolution Class Description Source Keywords
2C3I 1.9 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PIM1 IN COMPLEX WITH IMIDAZOPYRID HOMO SAPIENS TRANSFERASE-PEPTIDE COMPLEX COMPLEX TRANSFERASE-PEPTIDE PIKINASE CANCER LEUKEMIA ATP-BINDING NUCLEAR PROTEIN NUCBINDING PHOSPHORYLATION PROTO- ONCOGENE SERINE/THREONINEKINASE TRANSFERASE
Ref.: STRUCTURAL ANALYSIS IDENTIFIES IMIDAZO[1,2- B]PYRID PIM KINASE INHIBITORS WITH IN VITRO ANTILEUKEMIC AC CANCER RES. V. 67 6916 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IYZ B:1306;
Valid;
none;
Kd = 25 nM
306.362 C18 H18 N4 O CC(=O...
LYS ARG ARG ARG HIS PRO SER GLY A:1;
Valid;
none;
submit data
982.187 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: IYZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IYZ 1 1
Ligand no: 2; Ligand: LYS ARG ARG ARG HIS PRO SER GLY; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ARG ARG ARG HIS PRO SER GLY 1 1
2 LYS ARG ARG ARG HIS PRO SER 0.815126 0.953125
3 HIS HIS ALA SER PRO ARG LYS 0.605634 0.924242
4 SER HIS PRO ARG PRO ILE ARG VAL 0.569444 0.9
5 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.555556 0.9
6 SER ARG ASP HIS SER ARG THR PRO MET 0.544872 0.876712
7 ALA ARG SER HIS SEP TYR PRO ALA 0.535032 0.818182
8 LYS PRO HIS SER ASP 0.529851 0.907692
9 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.511628 0.853333
10 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.506494 0.814286
11 SER PRO LYS ARG ILE ALA 0.496296 0.838235
12 5JP PRO LYS ARG ILE ALA 0.496124 0.826087
13 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.491429 0.810811
14 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.490446 0.842857
15 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.489209 0.878788
16 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.482993 0.694444
17 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.471698 0.757143
18 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.469799 0.824324
19 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.469231 0.769231
20 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.467105 0.736111
21 GLY HIS ARG PRO NH2 0.466165 0.890625
22 ARG ARG ARG GLU ARG SER PRO THR ARG 0.462585 0.895522
23 GLY HIS ARG PRO 0.462121 0.890625
24 THR PRO ARG ARG SER MLZ SER ALA 0.460432 0.819444
25 THR LYS PRO ARG 0.459677 0.8
26 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.458599 0.84507
27 ARG LEU TYR HIS SEP LEU PRO ALA 0.457831 0.78481
28 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.454545 0.764706
29 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.454545 0.689189
30 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.453416 0.785714
31 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.449102 0.876712
32 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.449102 0.72973
33 LYS GLY GLY ALA ALY ARG HIS ARG 0.447368 0.768116
34 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.447368 0.69863
35 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.446328 0.864865
36 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.445652 0.802632
37 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.445055 0.828947
38 ARG PRO LYS ARG ILE ALA 0.444444 0.782609
39 LYS PRO VAL LEU ARG THR ALA 0.442953 0.814286
40 GLU LYS PRO SER SER SER 0.442748 0.830769
41 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.440678 0.808219
42 TYR PRO LYS ARG ILE ALA 0.437909 0.767123
43 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.435028 0.847222
44 DPN PRO DAR CYS NH2 0.430657 0.80303
45 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.430464 0.785714
46 MET TRP ARG PRO TRP 0.43038 0.743243
47 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.430168 0.853333
48 LYS SER HIS GLN GLU 0.426471 0.784615
49 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.426035 0.72
50 SER SER TYR ARG ARG PRO VAL GLY ILE 0.425926 0.849315
51 ARG PRO LYS PRO LEU VAL ASP PRO 0.425532 0.794118
52 CYS THR PRO SER ARG 0.42446 0.852941
53 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.421965 0.760563
54 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.421687 0.859155
55 THR SER ARG HIS LYS ALY LEU MET ALA 0.421384 0.746667
56 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.421348 0.75
57 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.420732 0.849315
58 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.420382 0.714286
59 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.42 0.720588
60 MET HIS PRO ALA GLN THR SER GLN TRP 0.418079 0.776316
61 ACE PHE HIS PRO ALA NH2 0.417266 0.724638
62 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.417112 0.820513
63 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.416667 0.8
64 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.414474 0.826087
65 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.413333 0.684932
66 GLN ALA SER TPO PRO ARG NIT 0.413174 0.756098
67 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.413043 0.831169
68 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.4125 0.882353
69 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.412429 0.837838
70 ALA ARG MLZ SER ALA PRO ALA THR 0.411765 0.808219
71 GLY ALA ARG ALA HIS SER SER 0.411348 0.823529
72 1IP CYS PHE SER LYS PRO ARG 0.411043 0.898551
73 ARG ARG ARG ARG SER TRP TYR 0.410072 0.80597
74 ARG HIS LYS ALY LEU MET PHE LYS 0.409938 0.653333
75 ALA LYS PHE ARG HIS ASP 0.408163 0.764706
76 ARG HIS LYS FDL 0.407643 0.607143
77 ALA ALA ARG KCR SER ALA PRO ALA 0.407643 0.84058
78 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.407186 0.76
79 ARG PHE PRO LEU THR PHE GLY TRP 0.40678 0.824324
80 ASN ARG PRO ILE LEU SER LEU 0.406667 0.857143
81 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.403974 0.816901
82 ARG SEP PRO VAL PHE SER 0.403727 0.783784
83 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.403315 0.721519
84 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.403141 0.820513
85 PRO SER ILE ASP ARG SER THR LYS PRO 0.402439 0.871429
86 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.401408 0.808824
87 DPN PRO DAR DTH NH2 0.401408 0.850746
88 ARG ARG ALA SEP ALA PRO LEU PRO 0.401274 0.773333
89 MET CYS PRO ARG MET THR ALA VAL MET 0.401235 0.783784
90 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.401198 0.847222
91 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.4 0.71831
92 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 0.4 0.786667
93 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.4 0.722222
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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