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Receptor
PDB id Resolution Class Description Source Keywords
5IPJ 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PIM-1 KINASE IN COMPLEX WITH A QUINAZOLINONE-PYRROLOPYRROLONE INHIBITOR. HOMO SAPIENS TRANSFERASE SERINE/THREONINE PROTEIN KINASE TRANSFERASE-TRINHIBITOR COMPLEX
Ref.: DISCOVERY AND OPTIMIZATION OF QUINAZOLINONE-PYRROLOPYRROLONES AS POTENT AND ORALL BIOAVAILABLE PAN-PIM KINASE INHIBITORS. J.MED.CHEM. V. 59 6407 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:403;
A:404;
A:402;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
6CD A:401;
Valid;
none;
ic50 = 0.3 nM
365.429 C20 H23 N5 O2 C[C@@...
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: 6CD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6CD 1 1
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: 511
This union binding pocket(no: 1) in the query (biounit: 4n70.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 4RT1 C2E None
2 4MOB ADP 1.52439
3 1D8C GLV 1.52439
4 2QPU QPU 1.52439
5 2DQA NAG NAG NAG 1.6129
6 4IRX INS 1.68919
7 2IF8 ADP 1.82927
8 4CYI ATP 1.82927
9 2HGS ADP 1.82927
10 3K5I ADP 1.82927
11 5CX6 CDP 1.82927
12 6EGU 43Y 1.82927
13 2CJ9 SSA 1.82927
14 1HXD BTN 1.86916
15 3MGB GHP 3MY 3FG GHP GHP OMY 3FG 1.88088
16 3PN1 IVH 1.88679
17 1AUX AGS 1.92926
18 4RDL FUC GAL NDG FUC 1.94805
19 3LHS SF8 2.02703
20 2AQX ATP 2.07612
21 3UDZ ADP 2.13415
22 3X01 AMP 2.13415
23 3TY5 ATP 2.13415
24 3TY5 ADP 2.13415
25 3ORQ ADP 2.13415
26 5YJS SAL 2.13415
27 4WBD CIT 2.13415
28 1VBH PEP 2.13415
29 4FMS BDP 2.13415
30 3WG3 A2G GAL NAG FUC 2.24719
31 4DE1 0J6 2.28137
32 4DDY DN6 2.28137
33 1OBD ATP 2.28758
34 3NZ1 3NY 2.29885
35 2XOC ADP 2.29885
36 1Q6O LG6 2.31481
37 4FE2 AIR 2.35294
38 1PK8 ATP 2.36967
39 4ZGP ADP 2.38908
40 4B1L FRU 2.42424
41 2YW2 ATP 2.43902
42 5COU ATP 2.43902
43 2ZWS PLM 2.43902
44 4IA6 EIC 2.43902
45 4C2C ALA ALA ALA 2.43902
46 5LXB 7A9 2.47934
47 1GSA ADP 2.53165
48 6EWZ APC 2.53165
49 3SJK LYS PRO VAL LEU ARG THR ALA 2.63158
50 3TM0 ANP 2.6616
51 3TM0 B31 2.6616
52 3ACL 3F1 2.7027
53 1LNM DTX 2.71739
54 4B5W PYR 2.73438
55 2PUL ACP 2.7439
56 5DZT AMP 2.7439
57 1I7L ATP 2.7439
58 6FL8 TIY 2.7439
59 6FL8 ADP 2.7439
60 1EHI ADP 2.7439
61 1E4E ADP 2.7439
62 2IO8 ADP 2.7439
63 1VRP ADP 2.7439
64 2BO4 FLC 2.7439
65 4ZWP M44 2.7439
66 1OIJ AKG 2.7439
67 5IM3 DTP 2.7439
68 2YIV YIV 2.7439
69 3R4S SLB 2.7439
70 4ZTD ALA GLY ALA GLY ALA 2.7668
71 3VPD ANP 2.84698
72 2ET1 GLV 2.98507
73 1ZX5 LFR 3
74 5OES ADP 3.04878
75 5G48 1FL 3.04878
76 6A56 LAT 3.04878
77 3GD9 GLC BGC BGC BGC 3.04878
78 4GKY MAN 3.06513
79 3QRC SCR 3.18471
80 2YKL NLD 3.24074
81 4MPO AMP 3.26797
82 1K4M CIT 3.28639
83 5I35 ANP 3.35366
84 3VOT ADP 3.35366
85 3TII ANP 3.35366
86 1HFU NAG NDG 3.35366
87 5EXK 5AD 3.35366
88 5W75 SUC 3.35366
89 5Z5I XYP 3.35366
90 5VLQ ANP 3.35366
91 4NTO 1PW 3.38164
92 5TDF ADP 3.39506
93 2Z9I GLY ALA THR VAL 3.39506
94 2XZ9 PYR 3.39506
95 4JZ8 CIT 3.47003
96 1ZTH ADP 3.48837
97 1ZP9 ATP 3.48837
98 5OCQ CIT 3.50877
99 3N29 GOL 3.58852
100 4GLW 0XT 3.60656
101 2VQD AP2 3.65854
102 4OCJ NDG 3.65854
103 3ETH ATP 3.65854
104 5JM8 ATP 3.65854
105 4FFG 0U8 3.65854
106 3KAL ADP 3.65854
107 2BMB PMM 3.65854
108 4EIL CB3 3.65854
109 2GTF P1R 3.88889
110 4USI AKG 3.8961
111 4OCV ANP 3.96341
112 3V4S ATP 3.96341
113 5GQX GLC GLC GLC GLC GLC GLC GLC 3.96341
114 3HQP OXL 3.96341
115 2I4O ATP 3.96341
116 4K39 SAM 3.96341
117 4K37 SAM 3.96341
118 4K38 SAM 3.96341
119 4BH1 SIA GAL NAG 3.98773
120 5A96 GTP 4.01606
121 2W5P CL8 4.02685
122 6F9G PUT 4.04984
123 1Q23 FUA 4.10959
124 4OAS 2SW 4.16667
125 2GQS C2R 4.21941
126 2GQS ADP 4.21941
127 2GQR ADP 4.21941
128 5C1P ADP 4.24837
129 3VPC ADP 4.25532
130 4UYW H1S 4.26829
131 4PZ6 GMP 4.26829
132 5AE9 OKO 4.26829
133 6EZ6 C5Z 4.26829
134 6BR8 6OU 4.26829
135 3E7S AT2 4.26829
136 3LPP KTL 4.26829
137 2RG0 CBI 4.26829
138 6ENO BJ8 4.26829
139 6FTB M0E 4.28571
140 4XMF HSM 4.34783
141 3LF0 ATP 4.38596
142 5H9P TD2 4.43038
143 3ZJX BOG 4.49827
144 4GYI ADP 4.57317
145 4G8R 96P 4.57317
146 4GK9 MAN BMA MAN MAN MAN 4.57317
147 2X3J ATP 4.57317
148 2GEK GDP 4.57317
149 1UYY BGC BGC 4.58015
150 4V1F BQ1 4.65116
151 5IGI GMP 4.65116
152 3A6T 8OG 4.65116
153 5IGI ZIT 4.65116
154 3HAV ATP 4.68227
155 3SHR CMP 4.68227
156 1NWW HPN 4.69799
157 3DNT ATP 4.77273
158 2QK4 ATP 4.87805
159 4PU5 ANP 4.87805
160 2VPQ ANP 4.87805
161 3NEM ATP 4.87805
162 4ZS4 ATP 4.88599
163 1QKQ MAN 4.92958
164 2AGC DAO 4.93827
165 1IA9 ANP 5
166 4CC6 L5Y 5.03145
167 5F6U 5VK 5.09554
168 2YRX AMP 5.09978
169 4R78 AMP 5.17799
170 2PYW ADP 5.18293
171 5MW8 ATP 5.18293
172 5VZ0 ADP 5.18293
173 2Q7D ANP 5.18293
174 5LUN OGA 5.18293
175 1FWV SGA MAG FUC 5.22388
176 5OCG 9R5 5.29101
177 5FUI APY 5.30303
178 3VPB ADP 5.35714
179 1U18 HSM 5.40541
180 3PDT ADP 5.45455
181 5YK1 ANP 5.4878
182 3A16 PXO 5.4878
183 6CI9 F3V 5.4878
184 4IEN GDP 5.52147
185 5C4L 4XR 5.60748
186 5C4L SIS 5.60748
187 5EJL C2E 5.64516
188 1GT4 UNA 5.66038
189 1TQP ATP 5.67376
190 1YRX FMN 5.78512
191 1M0W ANP 5.79268
192 3JU6 ANP 5.79268
193 5CAD PCA 5.79268
194 1W1A NDG 5.83658
195 4O4F ATP 6.04839
196 4O4F IHP 6.04839
197 4U98 ACP 6.09756
198 5MRH Q9Z 6.09756
199 4WOE ADP 6.09756
200 5FJJ MAN 6.09756
201 4LH7 1X8 6.19195
202 6FA4 D1W 6.35838
203 1CKN GTP 6.40244
204 3CMJ SRT 6.40244
205 4RF7 ARG 6.40244
206 4WW7 AMP 6.51341
207 3CF6 SP1 6.58683
208 5MY8 RXZ 6.70732
209 3I0O ADP 6.70732
210 4UWH JXM 6.70732
211 3W0O ADP 6.70732
212 3W0O HY0 6.70732
213 1F9V ADP 6.70732
214 3SAO DBH 6.875
215 1W96 S1A 7.0122
216 5FS0 5JC 7.109
217 5NBW 8SK 7.20721
218 4D4U FUC NDG GAL FUC 7.30159
219 3KYF 5GP 5GP 7.35931
220 3CTL S6P 7.35931
221 6GNO XDI 7.40741
222 6CB2 OLC 7.50853
223 5ZCT ANP 7.51634
224 5DYO FLU 7.54717
225 5TH5 MET 7.60456
226 1SDW IYT 7.62195
227 1T36 ADP 7.62195
228 3EFS BTN 7.72532
229 5XQW 8EU 7.8341
230 4R38 RBF 7.85714
231 2CFM AMP 7.92683
232 5FI4 5XV 7.92683
233 5DXT 5H5 7.92683
234 3UYW TAU 7.94393
235 4EHQ GBL 8.10811
236 3WVR AMP 8.23171
237 5H9Y BGC BGC BGC BGC BGC 8.23171
238 4DFU QUE 8.38509
239 4Y24 TD2 8.44156
240 4XYM A12 8.53659
241 4XZ3 ACP 8.53659
242 5GZK BGC 8.53659
243 5KHD C2E 8.79121
244 6BXL SAM 8.84146
245 3T4L ZEA 8.88889
246 2RDE C2E 9.16335
247 5KWY C3S 9.31174
248 4JH6 FCN 9.42029
249 4OAV ACP 9.45122
250 5KJW 53C 9.45122
251 3RGA LSB 9.54064
252 1F5F DHT 9.7561
253 4MLO PAM 9.78261
254 5GZ9 ANP 9.83607
255 2BKK ADP 10.0592
256 5ODQ 9SB 10.061
257 3NOJ PYR 10.084
258 2GC0 PAN 10.1064
259 1OS7 AKG 10.2473
260 4RYV ZEA 10.3226
261 6EAC ANP 10.3659
262 1QD1 FON 10.4615
263 4AZW ATP 10.6157
264 4OAR 2S0 10.8527
265 6C1S EFV 10.9756
266 5Y4R C2E 11.2245
267 1KDK DHT 11.2994
268 6BU0 IHP 11.4504
269 3ZW2 NAG GAL FUC 11.4943
270 1RNT 2GP 11.5385
271 2G30 ALA ALA PHE 11.6279
272 5XLY C2E 11.7438
273 2GOO NDG 11.7647
274 4IXW IXW 11.811
275 5ISY NAD 11.9691
276 2TPI ILE VAL 12.2271
277 3TDV GDP 12.4183
278 3H9R TAK 12.5
279 3QXV MTX 12.6984
280 4NS0 PIO 12.782
281 2QLU ADE 13.0573
282 5HWV MBN 13.0769
283 4E13 NAD 13.4276
284 4OGQ 7PH 13.5135
285 1VJY 460 13.5314
286 1LNX URI 13.5802
287 6GIN IR2 13.6213
288 5VL2 9EG 13.6364
289 5HV7 RBL 14.0244
290 2OL1 UMP 14.2857
291 5UMY TNN 14.2857
292 5W10 CMP 14.359
293 4Z4P SAH 14.4578
294 4Q5H ANP 14.4737
295 6E2B PT7 14.4737
296 3E8N VRA 14.939
297 3E8N ATP 14.939
298 5CKW ANP 15.2439
299 5KBE IPH 15.2838
300 4O1P ANP 16.7683
301 5AIG VPR 16.8
302 1RDS GPC 17.1429
303 1T0S BML 17.4419
304 3GNI ATP 17.6829
305 3KMW ATP 18.0812
306 1TZD ADP 18.1818
307 1LSH PLD 18.1818
308 5K2M ADP 18.8679
309 6GWR FEW 19.3651
310 5QIN J2V 19.6203
311 4Y85 499 19.8171
312 1W2D ADP 20
313 1W2D 4IP 20
314 5USZ SKE 20.0692
315 5C03 AGS 20.122
316 4YZC STU 20.4268
317 3LQV ADE 20.5128
318 4WOV 3SM 20.8202
319 5VC5 96M 21.1073
320 4K33 ACP 21.8462
321 2H8H H8H 21.9512
322 1Y57 MPZ 21.9512
323 4AT3 LTI 22.0736
324 2X2M X2M 22.6115
325 3RI1 3RH 22.6837
326 1N07 ADP 22.6994
327 5UR1 YY9 23.1511
328 3LXN MI1 23.2704
329 4IX4 ADP 23.4756
330 2XVD AS6 23.5099
331 5JKG 6LF 23.7942
332 3I7V B4P 23.8806
333 3SLS ANP 24.0132
334 3SLS 77D 24.0132
335 4E1Z 0MX 24.3986
336 4GJ3 0XP 24.5033
337 3CBC DBS 24.7475
338 6CGD GNP 24.918
339 6CGD AKN 24.918
340 4XH0 ADP 25
341 3G5D 1N1 25.1748
342 4YMJ 4EJ 25.3289
343 5T8O 76Z 25.6098
344 3ALN ANP 25.6881
345 4AG8 AXI 25.9494
346 5CEO 50D 26
347 3VRY B43 26.2195
348 6C7Y ADP 26.2238
349 4IDT T28 26.5244
350 2CSN CKI 26.936
351 5ZTN CUR 27.439
352 5WO4 B7V 27.4834
353 2F57 23D 28.0757
354 5AWM ANP 28.3537
355 6ES0 BW8 28.7066
356 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 28.9474
357 4DC2 ADE 29.2683
358 5LI1 ANP 29.2683
359 4BTK DTQ 29.2683
360 3GC0 AMP 29.2683
361 5LI9 ACP 29.2683
362 4H3P ANP 29.5732
363 5LPZ ADP 29.5732
364 3PTG 932 29.5732
365 4H3Q ANP 29.5732
366 4WHZ 3NL 29.5732
367 2WU6 DKI 29.878
368 5BVE 4VG 29.878
369 4AUA 4AU 29.9674
370 6A1G 9OL 30.1829
371 3PVW QRX 30.1829
372 5UKL SIX 30.1829
373 3UIM ANP 30.3681
374 5WNL STU 30.4878
375 4FL3 ANP 30.4878
376 1CM8 ANP 30.4878
377 3GC8 B45 30.4878
378 5EKO N17 30.4878
379 5Y86 HRM 30.7927
380 5X8I SQZ 31.0976
381 4QTB 38Z 31.0976
382 6G33 5ID 31.0976
383 6FYV 3NG 31.4024
384 5HCY 60D 31.4024
385 3VHE 42Q 31.4763
386 4NST ADP 31.7073
387 4NST AF3 31.7073
388 3C1X CKK 31.7073
389 2HK5 1BM 31.8519
390 2F2U M77 32.0122
391 2JLD AG1 32.0122
392 4CRL C1I 32.0122
393 5LXT ACP 32.1678
394 6FYL 3NG 32.622
395 4E93 GUI 32.622
396 4LOO SB4 32.622
397 5LPB ADP 32.7703
398 6GU6 1QK 32.7815
399 5HQ0 LZ9 32.7815
400 1U5R ATP 32.9268
401 5EFQ ADP 32.9268
402 3PP0 03Q 32.9268
403 1OUK 084 32.9268
404 4CLI 5P8 33.3333
405 4UXL 5P8 33.5404
406 3LXK MI1 33.6391
407 4AU8 Z3R 33.7838
408 2OO8 RAJ 34.0694
409 5JFS 6K0 34.0909
410 3O0G 3O0 34.2466
411 1UNH IXM 34.2466
412 4FF8 14S 34.6749
413 1V0O INR 35.0694
414 3GQI ACP 35.2761
415 3TXO 07U 35.3659
416 3FC2 IBI 35.3659
417 5TA6 79D 35.3659
418 5HES 032 35.5049
419 3TTI KBI 35.6707
420 4Y93 746 35.6707
421 5U6C 7YS 35.873
422 2BPM 529 35.9223
423 5DBX ANP 35.9756
424 1OPK P16 35.9756
425 3SRV S19 36.1011
426 1IR3 ANP 36.2745
427 4UX9 ANP 36.2805
428 4IZY 1J2 36.2805
429 3KRL KRL 36.2805
430 6GQM F8H 36.2805
431 4CFU 2WC 36.3036
432 6GUE FB8 36.4238
433 4BCQ TJF 36.5448
434 4BCM T7Z 36.5448
435 3BU5 ATP 36.6013
436 4F4P 0SB 36.63
437 4BCN T9N 36.6667
438 5EOB 5QQ 36.6771
439 5KO1 6UY 36.7491
440 4QMN DB8 36.7742
441 3EKK GS2 36.8078
442 5JGA 6KC 36.8254
443 5LMK 6ZK 37.037
444 3E7O 35F 37.1951
445 1XJD STU 37.1951
446 1PHK ATP 37.2483
447 2XMY CDK 37.2483
448 2WEL K88 37.3089
449 2B9H ADP 37.3938
450 2B9I ADP 37.3938
451 2B9J ADP 37.3938
452 3NW7 LGV 37.4593
453 2V7O DRN 37.5
454 4P5Z Q7M 37.5
455 2B9F ADP 37.6771
456 5NKB 8ZT 37.9085
457 3PLS ANP 37.9195
458 3IGO ANP 38.1098
459 1K3A ACP 38.1271
460 4U0I 0LI 38.4127
461 3F7Z 34O 38.4146
462 3ZRM ZRM 38.4146
463 4NM5 ADP 38.7195
464 3HMO STU 38.7195
465 4WB6 ATP 38.7195
466 4WB7 ATP 38.7195
467 5MJA 7O3 39.0164
468 4WNK 453 39.0244
469 4OTH DRN 39.3293
470 2PVF ACP 39.3293
471 1U59 STU 39.3728
472 1JPA ANP 39.7436
473 4KBA 1QM 39.8792
474 4I6H 1C8 39.9351
475 5N87 N66 40.2556
476 2A19 ANP 40.493
477 2VN9 GVD 40.5316
478 2GU8 796 40.5488
479 6CMJ F6J 40.81
480 2Y6O 1N1 40.8935
481 1BYG STU 41.0072
482 6E2O S0L 41.0169
483 4EWH T77 41.0909
484 3IDB ANP 41.1585
485 2QCS ANP 41.1585
486 3FHI ANP 41.1585
487 1RE8 BD2 41.1585
488 4ONA UW1 41.1585
489 2VZ6 FEF 41.2141
490 1ZY5 ANP 41.5842
491 5OKT 9XK 41.7197
492 4ASE AV9 41.7683
493 6C0T EE4 41.7683
494 4FG8 ATP 41.9048
495 5H2U 1N1 41.9476
496 6CZ3 FLJ 42.0455
497 4BHN BH9 42.0732
498 4PNI KQQ 42.378
499 4L9I 8PR 42.378
500 5TO8 7FM 42.5532
501 3SXS PP2 42.9104
502 2OFV 242 42.9603
503 2WEI VGG 43.554
504 3HZT J60 43.5976
505 4CSV STI 43.6364
506 3BZ3 YAM 43.8406
507 5FBN 5WF 43.9114
508 4TWP AXI 43.9114
509 2ZV2 609 44.2953
510 1O9U ADZ 44.4444
511 5EH0 5NW 47.2868
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