Receptor
PDB id Resolution Class Description Source Keywords
4XHK 1.9 Å EC: 2.7.1.37 PIM1 KINASE IN COMPLEX WITH COMPOUND 1S HOMO SAPIENS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF LOW-NANOMOLAR PIM KINASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 25 474 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3YR B:401;
Valid;
none;
ic50 = 5 nM
402.418 C19 H16 F2 N4 O2 S c1cc(...
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: 3YR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3YR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3YR; Similar ligands found: 10
No: Ligand Similarity coefficient
1 6YN 0.9163
2 KUV 0.9087
3 1AO 0.8994
4 4HW 0.8825
5 6CB 0.8780
6 SJS 0.8737
7 YM8 0.8717
8 5H7 0.8658
9 H3H 0.8603
10 0F5 0.8530
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 0HD 32.622
26 6FYL 3NG 32.622
27 3V8S 0HD 32.622
28 3V8S 0HD 32.622
29 3V8S 0HD 32.622
30 3O0G 3O0 34.2466
31 1UNH IXM 34.2466
32 3GQI ACP 35.2761
33 3TXO 07U 35.3659
34 3TXO 07U 35.3659
35 3SRV S19 36.1011
36 3SRV S19 36.1011
37 4UX9 ANP 36.2805
38 4UX9 ANP 36.2805
39 4CFU 2WC 36.3036
40 4CFU 2WC 36.3036
41 6GUE FB8 36.4238
42 4BCQ TJF 36.5448
43 4BCM T7Z 36.5448
44 3BU5 ATP 36.6013
45 4BCN T9N 36.6667
46 4BCN T9N 36.6667
47 6LVK EVC 36.7412
48 6LVK EVC 36.7412
49 3GGF GVD 37.2093
50 3GGF GVD 37.2093
51 1PHK ATP 37.2483
52 2V7O DRN 37.5
53 6QF4 ADP 37.6147
54 5UPK ANP 37.8613
55 3PLS ANP 37.9195
56 3C0G 3AM 38.1098
57 6PJX SGV 38.7195
58 4NM5 ADP 38.7195
59 3DAK ANP 38.9655
60 3DAK ANP 38.9655
61 3DAK ANP 38.9655
62 4OTH DRN 39.3293
63 2PVF ACP 39.3293
64 1U59 STU 39.3728
65 4YZN 4K5 39.3728
66 3DLS ADP 41.1585
67 3DLS ADP 41.1585
68 3DLS ADP 41.1585
69 3DLS ADP 41.1585
70 3DLS ADP 41.1585
71 3DLS ADP 41.1585
72 3DLS ADP 41.1585
73 2YAB AMP 41.1585
74 2YAB AMP 41.1585
75 4BFM ANP 44.2073
76 4WNP 3RJ 45.2962
77 4WNP 3RJ 45.2962
78 5A6N U7E 45.583
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