Receptor
PDB id Resolution Class Description Source Keywords
4BZO 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF PIM1 IN COMPLEX WITH A PYRROLO- PYRAZINONE INHIBITOR HOMO SAPIENS PIM1 ATP BINDING KINASE INHIBITOR TRANSFERASE
Ref.: DISCOVERY AND OPTIMIZATION OF PYRROLO[1,2-A]PYRAZIN LEADS TO NOVEL AND SELECTIVE INHIBITORS OF PIM KINA BIOORG.MED.CHEM. V. 21 7364 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
676 A:1306;
Valid;
none;
ic50 = 0.013 uM
407.441 C22 H22 F N5 O2 c1ccc...
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 (78)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 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 H23 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 4WSY ic50 = 0.017 uM 3U5 C19 H13 N5 S c1ccc2c(c1....
72 4BZO ic50 = 0.013 uM 676 C22 H22 F N5 O2 c1ccc(cc1)....
73 5DWR Ki < 0.001 uM 5H7 C24 H23 F3 N4 O C[C@H]1C[C....
74 4XHK ic50 = 5 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
75 4K0Y Ki = 15 nM 1OA C18 H18 F N5 O2 c1cc(ccc1N....
76 4DTK ic50 < 0.004 uM 7LI C18 H23 N3 O3 S CC(C)Oc1cc....
77 4N6Z Ki = 16 nM 2HW C15 H19 N7 O c1cncc(c1N....
78 4AS0 - RPS C20 H19 N2 O3 Ru S3 c1c2c(cc3c....
70% Homology Family (78)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 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 H23 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 4WSY ic50 = 0.017 uM 3U5 C19 H13 N5 S c1ccc2c(c1....
72 4BZO ic50 = 0.013 uM 676 C22 H22 F N5 O2 c1ccc(cc1)....
73 5DWR Ki < 0.001 uM 5H7 C24 H23 F3 N4 O C[C@H]1C[C....
74 4XHK ic50 = 5 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
75 4K0Y Ki = 15 nM 1OA C18 H18 F N5 O2 c1cc(ccc1N....
76 4DTK ic50 < 0.004 uM 7LI C18 H23 N3 O3 S CC(C)Oc1cc....
77 4N6Z Ki = 16 nM 2HW C15 H19 N7 O c1cncc(c1N....
78 4AS0 - RPS C20 H19 N2 O3 Ru S3 c1c2c(cc3c....
50% Homology Family (79)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 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 H23 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 4WSY ic50 = 0.017 uM 3U5 C19 H13 N5 S c1ccc2c(c1....
72 4BZO ic50 = 0.013 uM 676 C22 H22 F N5 O2 c1ccc(cc1)....
73 5DWR Ki < 0.001 uM 5H7 C24 H23 F3 N4 O C[C@H]1C[C....
74 4XHK ic50 = 5 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
75 4K0Y Ki = 15 nM 1OA C18 H18 F N5 O2 c1cc(ccc1N....
76 4DTK ic50 < 0.004 uM 7LI C18 H23 N3 O3 S CC(C)Oc1cc....
77 4N6Z Ki = 16 nM 2HW C15 H19 N7 O c1cncc(c1N....
78 4AS0 - RPS C20 H19 N2 O3 Ru S3 c1c2c(cc3c....
79 4X7Q ic50 = 14 nM 3YR C19 H16 F2 N4 O2 S c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 676; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 676 1 1
2 UGX 0.417476 0.742424
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: 28
This union binding pocket(no: 1) in the query (biounit: 4n70.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 4DC2 ADE 29.2683
2 4H3P ANP 29.5732
3 5LPZ ADP 29.5732
4 3PTG 932 29.5732
5 5WNL STU 30.4878
6 5Y86 HRM 30.7927
7 5X8I SQZ 31.0976
8 6FYV 3NG 31.4024
9 2F2U M77 32.0122
10 6FYL 3NG 32.622
11 3O0G 3O0 34.2466
12 3GQI ACP 35.2761
13 3TXO 07U 35.3659
14 3SRV S19 36.1011
15 4UX9 ANP 36.2805
16 4CFU 2WC 36.3036
17 6GUE FB8 36.4238
18 4BCQ TJF 36.5448
19 3BU5 ATP 36.6013
20 4BCN T9N 36.6667
21 1PHK ATP 37.2483
22 2V7O DRN 37.5
23 3PLS ANP 37.9195
24 3F7Z 34O 38.4146
25 4NM5 ADP 38.7195
26 4OTH DRN 39.3293
27 2PVF ACP 39.3293
28 1U59 STU 39.3728
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