Receptor
PDB id Resolution Class Description Source Keywords
5KE0 1.68 Å EC: 2.7.11.24 DISCOVERY OF 1-1H-PYRAZOLO 4,3-C PYRIDINE-6-YL UREA INHIBITO EXTRACELLULAR SIGNAL REGULATED KINASE ERK FOR THE TREATMENTC ANCERS RATTUS NORVEGICUS TRANSFERASE SERINE/THREONINE-PROTEIN KINASE MAP KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF 1-(1H-PYRAZOLO[4,3-C]PYRIDIN-6-YL)UREA INHIBITORS OF EXTRACELLULAR SIGNAL-REGULATED KINASE FOR THE TREATMENT OF CANCERS. J.MED.CHEM. V. 59 6501 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:405;
A:404;
A:403;
A:406;
A:402;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
6S9 A:401;
Valid;
none;
submit data
358.397 C20 H18 N6 O Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BVE 2 Å EC: 2.7.11.24 TETRAHYDROPYRROLO-DIAZEPENONES AS INHIBITORS OF ERK2 KINASE HOMO SAPIENS INHIBITOR KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: TETRAHYDROPYRROLO-DIAZEPENONES AS INHIBITORS OF ERK BIOORG.MED.CHEM.LETT. V. 25 3788 2015
Members (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
2 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
3 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
4 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
5 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
6 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
7 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
8 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
9 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
10 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
11 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
12 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
13 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
14 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
15 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
16 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
17 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
18 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
19 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
20 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
21 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
22 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
23 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
24 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
25 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
26 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
27 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
28 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
29 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
30 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
31 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
32 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
33 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
34 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
35 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
36 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
37 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
38 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
39 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
40 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
41 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
42 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
43 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
44 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
45 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
46 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
47 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
48 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
49 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
50 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
51 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
52 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
53 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
70% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
2 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
3 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
4 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
5 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
6 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
7 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
8 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
9 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
10 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
11 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
12 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
13 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
14 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
15 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
16 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
17 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
18 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
19 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
20 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
21 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
22 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
23 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
24 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
25 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
26 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
27 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
28 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
29 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
30 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
31 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
32 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
33 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
34 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
35 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
36 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
37 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
38 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
39 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
40 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
41 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
42 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
43 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
44 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
45 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
46 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
47 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
48 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
49 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
50 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
51 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
52 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
53 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
54 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
55 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
50% Homology Family (257)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3GCV Kd = 74 nM SS6 C29 H30 N8 O Cc1cccc(c1....
2 3L8S Kd = 99 nM BFF C20 H24 Br F2 N5 O3 S c1c(cc(c(c....
3 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
4 5N65 - 8OT C20 H18 N4 S c1ccc(cc1)....
5 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
6 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
7 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
8 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
9 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
10 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
11 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
12 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
13 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
14 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
15 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
16 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
17 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
18 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
19 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
20 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
21 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
22 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
23 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
24 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
25 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
26 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
27 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
28 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
29 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
30 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
31 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
32 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
33 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
34 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
35 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
36 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
37 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
38 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
39 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
40 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
41 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
42 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
43 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
44 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
45 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
46 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
47 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
48 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
49 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
50 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
51 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
52 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
53 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
54 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
55 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
56 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
57 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
58 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
59 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
60 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
61 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
62 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
63 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
64 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
65 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
66 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
67 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
68 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
69 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
70 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
71 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
72 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
73 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
74 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
75 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
76 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
77 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
78 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
79 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
80 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
81 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
82 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
83 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
84 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
85 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
86 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
87 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
88 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
89 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
90 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
91 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
92 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
93 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
94 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
95 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
96 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
97 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
98 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
99 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
100 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
101 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
102 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
103 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
104 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
105 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COC1=NC2=N....
106 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
107 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
108 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
109 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
110 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
111 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
112 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
113 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
114 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
115 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
116 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
117 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
118 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
119 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
120 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
121 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
122 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
123 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
124 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
125 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
126 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
127 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
128 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
129 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
130 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
131 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
132 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
133 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
134 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
135 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
136 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
137 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
138 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
139 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
140 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
141 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
142 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
143 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
144 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
145 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
146 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
147 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
148 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
149 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
150 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
151 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
152 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
153 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
154 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
155 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
156 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
157 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
158 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
159 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
160 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
161 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
162 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
163 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
164 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
165 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
166 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
167 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
168 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
169 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
170 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
171 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
172 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
173 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
174 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
175 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
176 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
177 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
178 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
179 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
180 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
181 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
182 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
183 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
184 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
185 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
186 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
187 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
188 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
189 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
190 4ZSL - 4QZ C17 H17 Cl N6 O C[C@@H](c1....
191 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
192 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
193 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
194 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
195 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
196 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
197 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
198 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
199 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
200 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
201 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
202 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
203 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
204 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
205 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
206 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
207 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
208 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
209 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
210 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
211 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
212 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
213 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
214 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
215 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
216 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
217 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
218 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
219 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
220 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
221 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
222 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
223 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
224 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
225 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
226 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
227 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
228 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
229 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
230 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
231 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
232 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
233 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
234 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
235 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
236 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
237 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
238 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
239 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
240 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
241 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
242 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
243 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
244 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
245 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
246 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
247 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
248 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
249 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
250 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
251 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
252 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
253 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
254 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
255 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
256 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
257 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6S9; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6S9 1 1
2 246 0.409639 0.62963
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BVE; Ligand: 4VG; Similar sites found: 467
This union binding pocket(no: 1) in the query (biounit: 5bve.bio1) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 0.02951 0.40682 None
2 2AQX ATP 0.003843 0.44601 1.03806
3 1J78 OLA 0.004198 0.48845 1.38504
4 4ZYB 4SQ 0.01833 0.44508 1.49254
5 3AKK ADP 0.001027 0.48081 1.53846
6 3P7N FMN 0.04423 0.40083 1.55039
7 4D4U FUC GAL NAG 0.01777 0.4415 1.5873
8 3DNT ATP 0.001046 0.46533 1.66205
9 1V8K ANP 0.04697 0.41434 1.66205
10 4GCZ FMN 0.03256 0.40743 1.66205
11 2GJP MAL 0.02359 0.40303 1.66205
12 1QY1 PRZ 0.005641 0.43817 1.72414
13 2WPW ACO 0.04757 0.40469 1.76991
14 1TZD ADP 0.0002034 0.55605 1.81818
15 3K5I ADP 0.02952 0.40682 1.93906
16 4OUJ LBT 0.03292 0.41683 1.9544
17 3ZJX BOG 0.008104 0.46543 2.07612
18 3SJK LYS PRO VAL LEU ARG THR ALA 0.02101 0.44166 2.10526
19 3EFS BTN 0.02695 0.41148 2.14592
20 3BWR GAL NGA SIA GAL BGC 0.04699 0.41785 2.20588
21 5I35 ANP 0.00001343 0.58481 2.21607
22 4GYI ADP 0.0001922 0.53755 2.21607
23 1GPM AMP 0.004384 0.47822 2.21607
24 3NKS ACJ 0.00693 0.44748 2.21607
25 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.004973 0.44744 2.21607
26 2YW2 ATP 0.01223 0.42527 2.21607
27 4H1V GNP 0.02617 0.41502 2.21607
28 4K38 SAM 0.04284 0.40152 2.21607
29 4BG4 ADP 0.004271 0.45431 2.24719
30 1P0Z FLC 0.04238 0.42538 2.29008
31 4ZGP ADP 0.02839 0.41625 2.38908
32 3VPB ADP 0.0006561 0.47094 2.48227
33 3VPC ADP 0.001635 0.46344 2.48227
34 3TII ANP 0.001443 0.49645 2.49307
35 4UWH JXM 0.002339 0.47571 2.49307
36 4PU5 ANP 0.002679 0.45002 2.49307
37 2X3J ATP 0.006996 0.43691 2.49307
38 5GZ9 ANP 0.0000001189 0.40597 2.49307
39 4JMO JAF 0.02462 0.43362 2.5
40 2R5V HHH 0.03956 0.41506 2.52101
41 2I6A 5I5 0.01145 0.42975 2.6087
42 2W5P CL8 0.00229 0.50063 2.68456
43 3Q2H QHF 0.04443 0.40073 2.6936
44 2G30 ALA ALA PHE 0.00000261 0.66896 2.71318
45 4CJN QNZ 0.01235 0.45602 2.77008
46 2YBP 2HG 0.01603 0.45021 2.77008
47 2OS2 OGA 0.0166 0.45003 2.77008
48 1F52 ADP 0.0405 0.41451 2.77008
49 1NY5 ADP 0.03638 0.40781 2.77008
50 3CW9 AMP 0.03694 0.40747 2.77008
51 5HMR FDZ 0.04993 0.4036 2.77008
52 2Q8E OGA 0.01352 0.45477 2.84091
53 2XT3 ADP 0.03947 0.42025 2.90698
54 4ZS4 ATP 0.0001334 0.52395 2.9316
55 4X17 SIA SIA 0.03791 0.41605 2.94118
56 4X17 SIA 0.03605 0.41399 2.94118
57 2QBU SAH 0.03143 0.40819 3.01724
58 5C9J STE 0.02033 0.41465 3.0303
59 4OCV ANP 0.0003947 0.50103 3.04709
60 4ANW O92 0.0003571 0.46285 3.04709
61 4PAB THG 0.01049 0.43489 3.04709
62 2G50 ALA 0.02732 0.42727 3.04709
63 2YRX AMP 0.04753 0.42268 3.04709
64 4B2Z P5S 0.004819 0.40434 3.04709
65 5C5T AKG 0.02859 0.42999 3.07018
66 3BY9 SIN 0.03826 0.42825 3.07692
67 2Z6C FMN 0.0225 0.41535 3.10078
68 4BQY FNT 0.02655 0.40904 3.1746
69 1EWJ BLM 0.01127 0.40201 3.1746
70 5JJU AMP 0.007957 0.45217 3.23529
71 4C5N ACP 0.005277 0.43058 3.26087
72 3PDT ADP 0.0004079 0.51491 3.27273
73 3B6R ADP 0.00641 0.4492 3.3241
74 2IVD ACJ 0.01237 0.44201 3.3241
75 1EHI ADP 0.006605 0.44142 3.3241
76 4NS3 NAD 0.01562 0.42314 3.3241
77 3T1A 5MA 0.01854 0.41948 3.3241
78 3TPV ADE 0.02362 0.41431 3.3241
79 4LH7 1X8 0.004527 0.47432 3.40557
80 1V47 ADX 0.01771 0.41754 3.4384
81 3A1C ACP 0.02689 0.40614 3.48432
82 1ZP9 ATP 0.000004589 0.61556 3.48837
83 1QKQ MAN 0.0003232 0.46318 3.52113
84 3ZCB ATP 0.03427 0.41514 3.53535
85 2VQD AP2 0.001064 0.47603 3.60111
86 5MRH Q9Z 0.004252 0.47594 3.60111
87 4CC6 L5Y 0.02414 0.43409 3.60111
88 2Z49 AMG 0.01156 0.43101 3.60111
89 3PT9 SAH 0.0428 0.40154 3.60111
90 3N2S FMN 0.03736 0.40184 3.61446
91 5DXI TRE 0.01183 0.43228 3.64238
92 1C1X HFA 0.04827 0.4104 3.66197
93 5CPR 539 0.04446 0.41921 3.73134
94 3UYW TAU 0.008074 0.47383 3.73832
95 2Y2B AH0 0.007936 0.46668 3.74332
96 2CNT COA 0.03992 0.40044 3.75
97 2Q7D ANP 0.005845 0.42588 3.75723
98 3E2M E2M 0.0209 0.40381 3.78378
99 3E0M SER HIS MET ALA GLU ILE 0.03703 0.42368 3.83387
100 3B6C SDN 0.0001174 0.56924 3.84615
101 1OFL NGK GCD 0.004933 0.47665 3.87812
102 1CT9 AMP 0.04531 0.41875 3.87812
103 5TT6 ATP 0.03045 0.40357 3.87812
104 3T7S SAM 0.04072 0.40261 3.87812
105 3T50 FMN 0.0175 0.42071 3.90625
106 5LX9 OLB 0.02656 0.42095 3.90879
107 1GP6 DH2 0.02327 0.40171 3.93258
108 1GP6 SIN 0.02327 0.40171 3.93258
109 1YXM ADE 0.00669 0.45564 3.9604
110 3W0O HY0 0.00145 0.4436 4.01146
111 3W0O ADP 0.00145 0.4436 4.01146
112 2HZQ STR 0.02396 0.43964 4.02299
113 4U98 ACP 0.001841 0.47666 4.15512
114 5KJW 53C 0.0411 0.42425 4.15512
115 2EQA AMP 0.02036 0.40432 4.15512
116 4RF7 ARG 0.0295 0.40174 4.15512
117 3NZ1 3NY 0.00212 0.49103 4.21456
118 4XMF HSM 0.0007507 0.50214 4.34783
119 2CBO TH2 0.03324 0.43029 4.34783
120 3TDC 0EU 0.00003551 0.61755 4.43213
121 2X24 X24 0.03433 0.40629 4.43213
122 3NEM AMO 0.01699 0.40547 4.43213
123 5DG2 GAL GLC 0.01779 0.41477 4.44444
124 4RT1 C2E 0.001747 0.47782 4.46429
125 4AZ3 S35 0.009105 0.42547 4.51613
126 4USI ATP 0.01244 0.422 4.54545
127 4XW2 SIM 0.02475 0.41228 4.54545
128 1XFF GLU 0.02638 0.4245 4.58333
129 4O9S 2RY 0.003516 0.43557 4.65116
130 4V03 ADP 0.02866 0.41921 4.66926
131 5KTI TRE 6X6 0.04714 0.42434 4.69799
132 3VOT ADP 0.002935 0.4798 4.70914
133 2XGT NSS 0.01698 0.40319 4.70914
134 1V9T SIN ALA PRO ALA NIT 0.04917 0.42047 4.81928
135 4K55 H6P 0.000243 0.54023 4.83871
136 1HXD BTN 0.01681 0.42465 4.98442
137 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.01367 0.45311 5
138 2CDO GAL AAL GAL AAL GAL AAL 0.0416 0.41553 5
139 1NU4 MLA 0.02263 0.43188 5.15464
140 1MJT ITU 0.01538 0.44535 5.18732
141 3PNA CMP 0.02388 0.43435 5.19481
142 4OAS 2SW 0.02476 0.4133 5.20833
143 1A78 TDG 0.04858 0.41642 5.22388
144 2IO8 ADP 0.0009218 0.46781 5.26316
145 2PNC CLU 0.01918 0.44606 5.26316
146 3IX9 MTX 0.01606 0.42564 5.26316
147 2WBV SIA 0.03777 0.43008 5.29101
148 5L83 ASP TRP GLU ILE VAL 0.002606 0.4778 5.35714
149 3WV6 GAL GLC 0.02848 0.41444 5.40541
150 4R78 AMP 0.000157 0.55502 5.50162
151 4QAC KK3 0.02127 0.40115 5.52995
152 1PVC ILE SER GLU VAL 0.0002435 0.55401 5.53506
153 3WVR AMP 0.0007805 0.50035 5.54017
154 4QPW XYP XYP XYP 0.002484 0.43732 5.6338
155 1W2D ADP 0.0005964 0.51715 5.66038
156 1W2D 4IP 0.009333 0.41206 5.66038
157 1WNG SAH 0.03718 0.40195 5.66038
158 3KYG 5GP 5GP 0.002775 0.45979 5.72687
159 4WOE ADP 0.0003716 0.54502 5.81717
160 3X01 AMP 0.0005021 0.53635 5.81717
161 4AZT LY2 0.003654 0.47466 5.81717
162 4IAW LIZ 0.002692 0.48183 5.85106
163 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.02268 0.40221 5.85106
164 4ZTD ALA GLY ALA GLY ALA 0.04674 0.41915 5.92885
165 3I7V B4P 0.0002605 0.44804 5.97015
166 3HX3 RET 0.0419 0.4047 6.01266
167 4ZU4 4TG 0.02067 0.41716 6.08108
168 3VV1 GAL FUC 0.01061 0.44555 6.25
169 5UDS ATP 0.03157 0.42384 6.29371
170 2GQS ADP 0.01945 0.42466 6.32911
171 5OCA 9QZ 0.04946 0.43004 6.34921
172 3HAV ATP 0.001156 0.51516 6.35452
173 3ORQ ADP 0.008984 0.43171 6.36605
174 5F6U 5VK 0.0001944 0.56633 6.36943
175 1DZK PRZ 0.01198 0.43541 6.36943
176 1TQP ATP 0.00006395 0.5203 6.38298
177 1RL4 BRR 0.03962 0.42203 6.38298
178 5JH2 A2P 0.03251 0.42686 6.45161
179 5TH5 MET 0.01495 0.45011 6.46388
180 1G27 BB1 0.03968 0.40317 6.54762
181 5NCY 8TK 0.001853 0.43914 6.6482
182 5IQT AKG 0.03812 0.40142 6.66667
183 1OPB RET 0.01627 0.41931 6.71642
184 3TAY MN0 0.00776 0.4231 6.74847
185 4DFU QUE 0.02342 0.439 6.8323
186 4WCX ALA 0.01914 0.43667 6.92521
187 2BKK ADP 0.0002184 0.53463 7.19697
188 3TM0 ANP 0.0014 0.43879 7.22433
189 3TM0 B31 0.001719 0.43265 7.22433
190 4LA7 A1O 0.01419 0.41137 7.25389
191 4OUC 5ID 0.0000001327 0.69503 7.28291
192 4AGQ P96 0.02328 0.40654 7.30594
193 1EPB REA 0.03101 0.41428 7.31707
194 1N9L FMN 0.01805 0.42005 7.33945
195 3I0O ADP 0.0003711 0.52826 7.37463
196 3IA4 MTX 0.04876 0.40707 7.40741
197 1IA9 ANP 0.00002269 0.56139 7.5
198 5F7Y GLC GAL NAG GAL FUC A2G 0.04677 0.41114 7.5
199 2BVE PH5 0.04322 0.41033 7.56302
200 2HKA C3S 0.04534 0.40029 7.69231
201 5F7J ADE 0.04276 0.42308 7.75623
202 3OQJ 3CX 0.0185 0.43651 7.7821
203 5XLY C2E 0.004244 0.45445 7.82918
204 5E89 TD2 0.00161 0.47961 7.91367
205 3LL5 ATP 0.02795 0.40283 8.03213
206 4O4F ATP 0.001435 0.4558 8.06452
207 4O4F IHP 0.001751 0.44884 8.06452
208 5TVF CGQ 0.01571 0.44448 8.07018
209 4OCT AKG 0.0368 0.42018 8.10811
210 1GMN IDS SGN IDS SGN IDS 0.004081 0.47902 8.19672
211 4RYV ZEA 0.01315 0.44456 8.3871
212 5C3R HMU 0.01558 0.42631 8.45481
213 5C3R AKG 0.01558 0.42631 8.45481
214 5FU3 BGC BGC BGC 0.01048 0.45963 8.49057
215 4FOU C2E 0.04575 0.4001 8.54701
216 3Q60 ATP 0.0001328 0.53447 8.58726
217 3GNP SOG 0.03174 0.41689 8.58726
218 5MOB A8S 0.03079 0.42443 8.62069
219 2XG5 EC5 0.001524 0.50451 8.67052
220 2XG5 EC2 0.001524 0.50451 8.67052
221 4RDL FUC GAL NDG FUC 0.002794 0.49366 8.76623
222 3TDV GDP 0.000003799 0.60569 8.82353
223 5LXT ACP 0.001552 0.46095 8.86427
224 2XQQ SAC ARG GLY THR GLN THR GLU 0.03845 0.40124 8.98876
225 2GC0 PAN 0.008844 0.43858 9.04255
226 4I67 G G G RPC 0.002727 0.48153 9.1954
227 5HCF BGC 0.01189 0.42953 9.22509
228 1TV5 N8E 0.002075 0.51222 9.41828
229 1I1E DM2 0.00292 0.49034 9.41828
230 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01792 0.43726 9.52381
231 1S4M LUM 0.008667 0.41585 9.55631
232 5DKK FMN 0.03195 0.40514 9.65517
233 4YVN EBS 0.0117 0.45787 9.69529
234 2J3M PRI 0.02484 0.40278 9.69529
235 1IHU AF3 0.03551 0.40039 9.69529
236 5H4I 7HQ 0.0246 0.44307 10.1124
237 5SVV FMN 0.0319 0.40518 10.219
238 4NOS ITU 0.01447 0.44647 10.2493
239 5T7I LAT NAG GAL 0.002875 0.49217 10.3226
240 1HGX 5GP 0.0435 0.41974 10.3825
241 1PK8 ATP 0.0008549 0.46583 10.5263
242 4FE2 ADP 0.01435 0.43859 10.5882
243 4FE2 AIR 0.03971 0.41836 10.5882
244 1N5S ADL 0.01723 0.42735 10.7143
245 2ZHL NAG GAL GAL NAG 0.0247 0.42603 10.8108
246 2D3Y DU 0.02558 0.42461 10.9589
247 4LRL TTP 0.014 0.41957 11.0803
248 2AZ5 307 0.00678 0.44433 11.4865
249 1Y2F WAI 0.02076 0.4392 11.5108
250 3KXC PLM 0.02186 0.40293 11.8557
251 1UPR 4IP 0.02023 0.43667 12.1951
252 4HBM 0Y7 0.04442 0.40624 12.5
253 1LNM DTX 0.03416 0.40373 12.5
254 4CQK PIO 0.03331 0.42466 12.766
255 5C03 AGS 0.00002807 0.56261 12.8655
256 2YMZ LAT 0.02209 0.41021 13.0769
257 4WJT NAG 0.02875 0.41296 13.1737
258 1GT4 UNA 0.0009135 0.49208 13.2075
259 4DSU BZI 0.0001253 0.57392 13.2275
260 1NBU PH2 0.04672 0.41117 13.4454
261 2QX0 PH2 0.01019 0.45873 13.8365
262 4WOV 3SM 0.00008063 0.55746 13.8801
263 5USZ SKE 0.000001682 0.57591 14.1869
264 5JM8 ATP 0.03363 0.40152 14.4044
265 4OAV ACP 0.00000005252 0.70664 14.6814
266 1I7M CG 0.01833 0.44076 14.9254
267 2J9D ADP 0.01612 0.41668 15.126
268 2J9D AMP 0.04977 0.40091 15.126
269 4WVW SLT 0.0002025 0.54606 15.2778
270 3PP0 03Q 0.00000001805 0.66729 15.3846
271 4H6B 10X 0.02282 0.42787 15.3846
272 4WUJ FMN 0.01255 0.42779 15.6463
273 5KEW 6SB 0.01214 0.45721 15.9574
274 2ART LPA AMP 0.003308 0.41459 16.7939
275 5LWY OLB 0.0375 0.41309 16.8067
276 4WB7 ATP 0.000002364 0.53879 16.8975
277 4LO2 GAL BGC 0.04255 0.41607 17.0068
278 2QCS ANP 0.00000004973 0.42781 17.4286
279 3RI1 3RH 0.000001128 0.40369 17.5719
280 1O44 852 0.003939 0.4076 17.5926
281 3E8N VRA 0.000001002 0.52338 17.5953
282 3E8N ATP 0.000001002 0.52338 17.5953
283 2X2M X2M 0.00000001363 0.41466 17.8344
284 3IS2 FAD 0.006851 0.41778 18.1818
285 2D6M LBT 0.00123 0.494 18.239
286 4XH0 ADP 0.000002799 0.666 18.2825
287 4WB6 ATP 0.00000008477 0.4244 18.5714
288 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.0000002104 0.51391 19.0058
289 2JDR L20 0.0000002104 0.51391 19.0058
290 3PVW QRX 0.0000000006487 0.73056 19.1136
291 5UKL SIX 0.00000004483 0.4307 19.1136
292 4L9I 8PR 0.00000004681 0.70917 19.246
293 2HRL SIA GAL SIA BGC NGA CEQ 0.02977 0.429 19.685
294 4FL3 ANP 0.0000007376 0.62038 20.2216
295 3GNI ATP 0.0000000165 0.70576 20.7756
296 4Q5H ANP 0.00008459 0.53884 21.7949
297 4XT2 43L 0.02762 0.40308 22.314
298 4KBA 1QM 0.00000009193 0.63032 22.3565
299 5W4W 9WG 0.00000007378 0.61744 22.3565
300 4NFN 2KC 0.0000003183 0.66704 23.301
301 3I6B KDO 0.0191 0.44406 23.3333
302 3VHE 42Q 0.0000001815 0.60659 23.6769
303 5DMZ ADP 0.0000001419 0.67652 24.0997
304 5VC5 96M 0.0000000246 0.4427 24.2215
305 5M06 ADP 0.00002838 0.57469 24.6377
306 4EUU BX7 0.0000002527 0.61709 25.0784
307 5KO1 6UY 0.000002784 0.61939 25.0883
308 3FHR P4O 0.0000001846 0.66308 25.2976
309 4E93 GUI 0.0000009091 0.56795 26.0388
310 5HCY 60D 0.00000001361 0.49755 26.284
311 4OTH DRN 0.0000000688 0.6687 26.3158
312 4WNK 453 0.0000000003516 0.49179 26.8698
313 2WDQ CBE 0.03441 0.43099 27.1318
314 4CLI 5P8 0.000005464 0.43018 27.2171
315 3IDB ANP 0.00000001585 0.69095 27.4238
316 1RE8 BD2 0.0000000001447 0.55299 27.4238
317 3FHI ANP 0.00000007947 0.42356 27.4238
318 1SN0 T44 0.002494 0.47881 27.6923
319 1OPK P16 0.000001089 0.56935 27.7008
320 3MVH WFE 0.000000001427 0.47254 27.7778
321 3V8S 0HD 0.0000000002957 0.82045 27.8049
322 3UIM ANP 0.00000004431 0.70159 27.9141
323 3LXN MI1 0.000000005481 0.72862 27.9874
324 5LI1 ANP 0.0000000349 0.40819 28.2486
325 3VRY B43 0.0000008373 0.59983 28.2548
326 5T8O 76Z 0.0000001126 0.66593 28.3668
327 4OH4 ANP 0.00000002212 0.71656 28.5285
328 4Y93 746 0.000003207 0.57386 28.8089
329 2PZI AXX 0.0002232 0.53413 28.8089
330 5LI9 ACP 0.00000003787 0.69655 28.8571
331 5LPZ ADP 0.0000000439 0.70179 28.9157
332 2H8H H8H 0.00000008939 0.68647 29.0859
333 1Y57 MPZ 0.000001055 0.60694 29.0859
334 4P5Z Q7M 0.0000004575 0.55802 29.0859
335 4Y85 499 0.000002868 0.61874 29.2169
336 2GU8 796 0.0000000000268 0.60139 29.3769
337 3KRL KRL 0.000001033 0.61352 29.5522
338 3ORK AGS 0.000003801 0.57057 29.582
339 4GJ3 0XP 0.00000002336 0.63799 29.8013
340 4N70 2HX 0.0000003027 0.47143 29.878
341 5VCV 1N1 0.00000001574 0.68375 29.9035
342 3SLS ANP 0.0000005507 0.62633 29.9342
343 3SLS 77D 0.001883 0.47198 29.9342
344 2OO8 RAJ 0.00006738 0.52842 29.9685
345 4ASE AV9 0.0000007495 0.59104 30.0283
346 5U6C 7YS 0.000001084 0.61253 30.1587
347 3H9R TAK 0.0000002113 0.71343 30.1939
348 2QLU ADE 0.00000267 0.67964 30.2548
349 4Y8D 49J 0.000000007936 0.73864 30.2941
350 5UIU 8CG 0.0000002012 0.42608 30.3406
351 4X7Q 3YR 0.00000001616 0.72332 30.4487
352 3QCQ 3Q0 0.000000000004866 0.55092 30.4487
353 5HVJ ANP 0.0000005281 0.70981 30.4762
354 5JGA 6KC 0.00000003141 0.62717 30.4762
355 4E1Z 0MX 0.0000001857 0.6417 30.5842
356 3CY2 MB9 0.00000008197 0.65806 31.2102
357 4QMN DB8 0.00000005964 0.60077 31.2903
358 3LXK MI1 0.000000004311 0.45616 31.4985
359 4AT3 LTI 0.0000189 0.52233 31.7726
360 2XVD AS6 0.0000000916 0.62459 31.7881
361 4YMJ 4EJ 0.000002197 0.67185 31.9079
362 3NW7 LGV 0.00003802 0.41159 31.9218
363 5HES 032 0.0000001124 0.4007 31.9218
364 2PVF ACP 0.0000000429 0.71109 32.0359
365 3SXS PP2 0.0000001801 0.65619 32.0896
366 1JPA ANP 0.000001157 0.68325 32.3718
367 4U0I 0LI 0.000001523 0.56337 32.381
368 3C1X CKK 0.0000381 0.54003 32.41
369 1K3A ACP 0.000003818 0.62733 32.4415
370 5HX8 66P 0.000000002654 0.70376 32.4503
371 4AG8 AXI 0.000001506 0.54638 32.5949
372 5EOB 5QQ 0.000001025 0.47148 32.6019
373 4BHN BH9 0.0000001753 0.65675 32.6347
374 4YZN 4K5 0.0000000009037 0.74827 32.7526
375 5JFS 6K0 0.00000502 0.42074 32.7922
376 5JKG 6LF 0.00000141 0.42809 32.7974
377 3PLS ANP 0.0000002609 0.67142 32.8859
378 1U59 STU 0.00000003287 0.70802 33.101
379 4M69 ANP 0.0000004238 0.63844 33.5463
380 3EKK GS2 0.0000004641 0.56194 33.5505
381 4TWP AXI 0.0000001768 0.54961 33.5793
382 3BZ3 YAM 0.00001192 0.46236 33.6957
383 3GQI ACP 0.00000001667 0.72266 33.7423
384 4XLI 1N1 0.00000007196 0.69972 33.9552
385 4G31 0WH 0.0000008032 0.56561 34.1137
386 4EWH T77 0.0000001594 0.62002 34.1818
387 1VJY 460 0.0000000004327 0.49273 34.3234
388 2A19 ANP 0.00000006375 0.73128 34.507
389 3KRR DQX 0.0000000004092 0.58479 34.5763
390 5DRB 5FJ 0.00003979 0.46512 34.7079
391 5TO8 7FM 0.000001252 0.53772 34.7518
392 4F4P 0SB 0.000005316 0.45765 34.7985
393 1BYG STU 0.00000002633 0.73131 34.8921
394 5NKB 8ZT 0.0000008313 0.53681 34.9673
395 4ITH RCM 0.0001472 0.5125 35.034
396 4CSV STI 0.000009021 0.56399 35.2727
397 5UR1 YY9 0.0000006514 0.45159 35.6913
398 4YZC STU 0.0000000003295 0.51206 36.2881
399 4XV1 904 0.0000001671 0.43859 36.3014
400 4RFM 3P6 0.00005954 0.45419 36.4662
401 5FBN 5WF 0.000003914 0.41331 36.5314
402 3G5D 1N1 0.00000001813 0.52204 36.7133
403 2YAB AMP 0.000000002202 0.75668 36.8421
404 2WQN ADP 0.000004508 0.62353 37.0968
405 2OFV 242 0.0000003837 0.56941 37.5451
406 5AX9 4KT 0.00000001791 0.72111 37.6623
407 3HZT J60 0.0000002276 0.70148 37.6731
408 3SXF BK5 0.0000001412 0.59093 37.6731
409 5DEY 59T 0.0000002071 0.52334 37.7104
410 4BFM ANP 0.0000000255 0.69674 37.7246
411 3CT5 NAG NAG NAG 0.03235 0.43096 37.7358
412 4CQE CQE 0.0000001327 0.65532 37.7698
413 3C0G 3AM 0.0000001787 0.69748 37.8917
414 5TA6 79D 0.0000003575 0.6049 37.9888
415 3TKI S25 0.00000005616 0.50108 38.3901
416 2HY0 306 0.00000001231 0.75876 38.5093
417 1Q8Y ADP 0.00000008944 0.40138 39.0582
418 5H2U 1N1 0.0000001069 0.68261 39.7004
419 5IH9 6BF 0.0000001062 0.45032 39.7015
420 5UOX 8GY 0.00000008471 0.66446 39.8524
421 5DA3 58V 0.0000003843 0.68922 40
422 3HMO STU 0.000000005383 0.7567 40.0585
423 1PHK ATP 0.00000000006314 0.4421 40.2685
424 3ALN ANP 0.0000001376 0.66176 40.6728
425 2WU6 DKI 0.00000003733 0.6738 40.7202
426 1XJD STU 0.000000003987 0.74413 40.8696
427 5DH3 5BS 0.000002031 0.60592 40.9524
428 2Z7R STU 0.0000000006342 0.76416 41.433
429 2R5T ANP 0.000000056 0.67289 41.5512
430 2F57 23D 0.000001684 0.63804 41.6404
431 4NW6 2NS 0.0000000009512 0.6887 41.7957
432 1U5R ATP 0.003868 0.40789 41.954
433 4JR7 GNP 0.000000003432 0.4074 41.9786
434 3IGO ANP 0.000000003265 0.73079 42.3823
435 5N87 N66 0.0000000003977 0.68515 42.492
436 5X8I SQZ 0.000000001363 0.7766 43.0636
437 5L8L ADP 0.0000002872 0.69603 43.1579
438 5G1X ADP 0.0000001462 0.68414 43.1579
439 4CRL C1I 0.00000006687 0.60871 43.2133
440 5LXM ADP 0.00000001582 0.733 43.4629
441 4YLL 4E3 0.00000002115 0.42238 43.4903
442 4FG8 ATP 0.00000006383 0.40121 43.8095
443 4I6H 1C8 0.000001089 0.63261 43.8312
444 2VZ6 FEF 0.0000003271 0.68362 44.4089
445 5JZJ AN2 0.00000000582 0.75498 44.7811
446 5EYK 5U5 0.000001749 0.57518 44.9275
447 2X4Z X4Z 0.00000003542 0.61456 44.9324
448 5EW9 5VC 0.00000002718 0.56103 45.0185
449 4IJP 1EH 0.00000001195 0.40933 45.2514
450 3PE2 E1B 0.0000002228 0.4696 45.4006
451 2PVN P63 0.000000001403 0.70157 45.7386
452 3E5A VX6 0.00006519 0.51561 45.8955
453 4NST AF3 0.0000001311 0.77063 46.4387
454 4NST ADP 0.000000005994 0.74469 46.4387
455 5LXC 7AA 0.000000003614 0.4017 46.8144
456 4WNP 3RJ 0.000000003318 0.7888 47.0383
457 5EFQ ADP 0.000000004541 0.40126 47.2622
458 2YAK OSV 0.00000000304 0.68076 47.7193
459 3GC0 AMP 0.0000009675 0.65878 47.7204
460 4C2V YJA 0.0000000336 0.63718 47.7273
461 4KS7 X4Z 0.000000351 0.62896 47.9452
462 2ZV2 609 0.0000000723 0.72834 48.3221
463 3F7Z 34O 0.000000006492 0.40422 48.4765
464 4L3L 5FI 0.00000000505 0.46135 48.6842
465 2JLD AG1 0.0000000001721 0.71208 48.7535
466 4NM5 ADP 0.000000007982 0.70467 48.7535
467 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.003692 0.48881 48.7535
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