Receptor
PDB id Resolution Class Description Source Keywords
5V60 2.18 Å EC: 2.7.11.24 PHOSPHO-ERK2 BOUND TO AMP-PCP HOMO SAPIENS KINASE MAPK PHOSPHORYLATION CANCER TRANSFERASE
Ref.: STRUCTURE-GUIDED STRATEGY FOR THE DEVELOPMENT OF PO BIVALENT ERK INHIBITORS. ACS MED CHEM LETT V. 8 726 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:408;
A:409;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
GOL A:406;
A:404;
A:405;
A:407;
A:403;
A:402;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ACP A:401;
Valid;
none;
submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
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 (87)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 6GDM - F3Z C33 H33 N9 O2 c1cnc(nc1)....
2 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
3 6QAQ - HVQ C5 H8 N S c1cscc1C[N....
4 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
5 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
6 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
7 6QAG - HUH C2 H3 N3 c1cnn[nH]1
8 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
9 6G93 ic50 = 11 nM EU2 C17 H17 Cl N4 O2 c1cc2c(cc1....
10 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
11 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
12 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
13 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
14 6GE0 ic50 = 2.1 nM EVQ C28 H30 Cl N5 O4 C[C@H](c1c....
15 6G9N ic50 = 3 nM ESN C29 H32 Cl N5 O4 Cc1cccc(c1....
16 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
17 6QAW - HVE C12 H18 N5 c1c[nH]c2c....
18 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
19 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
20 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
21 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
22 6OPH - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
23 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
24 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
25 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
26 6SLG Kd = 0.00000145 M LHZ C24 H24 F2 N8 O2 Cc1cnc(nc1....
27 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
28 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
29 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
30 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
31 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
32 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
33 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
34 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
35 6Q7S - IPH C6 H6 O c1ccc(cc1)....
36 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
37 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
38 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
39 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
40 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
41 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
42 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
43 6QAH - HVB C3 H9 N2 CCC(=[NH2+....
44 6QA3 - PZO C3 H4 N2 c1c[nH]nc1
45 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
46 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
47 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
48 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
49 6Q7K - 2AI C3 H5 N3 c1cnc([nH]....
50 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
51 6RQ4 - KE8 C22 H27 N7 O2 S CC1(c2c(cc....
52 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
53 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
54 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
55 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
56 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
57 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
58 6G9J ic50 = 4.1 nM ERK C27 H28 Cl N5 O3 C[C@H](c1c....
59 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
60 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
61 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
62 6GDQ - EVK C21 H22 Cl2 N4 O2 CC(C)Nc1cc....
63 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
64 6QA1 - HVK C5 H6 N2 c1ccnc(c1)....
65 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
66 6G9A ic50 = 21 nM ESQ C23 H28 Cl N5 O3 c1cc2c(cc1....
67 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
68 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
69 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
70 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
71 6GJD ic50 = 0.022 uM F0E C46 H55 N11 O5 c1cnc(nc1)....
72 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
73 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
74 6QAL - HV2 C3 H6 O3 S C1C(CS1(=O....
75 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
76 6QA4 - HRZ C5 H5 N O C1=CC(=O)N....
77 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
78 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
79 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
80 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
81 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
82 6Q7T - HOW C3 H4 N2 O c1conc1N
83 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
84 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
85 6G97 ic50 = 4.2 nM EQZ C20 H23 Cl N4 O3 COCCN1Cc2c....
86 6G92 ic50 = 76000 nM ERZ C10 H13 N5 Cc1cnc(nc1....
87 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
70% Homology Family (90)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 6GDM - F3Z C33 H33 N9 O2 c1cnc(nc1)....
2 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
3 6QAQ - HVQ C5 H8 N S c1cscc1C[N....
4 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
5 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
6 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
7 6QAG - HUH C2 H3 N3 c1cnn[nH]1
8 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
9 6G93 ic50 = 11 nM EU2 C17 H17 Cl N4 O2 c1cc2c(cc1....
10 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
11 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
12 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
13 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
14 6GE0 ic50 = 2.1 nM EVQ C28 H30 Cl N5 O4 C[C@H](c1c....
15 6G9N ic50 = 3 nM ESN C29 H32 Cl N5 O4 Cc1cccc(c1....
16 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
17 6QAW - HVE C12 H18 N5 c1c[nH]c2c....
18 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
19 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
20 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
21 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
22 6OPH - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
23 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
24 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
25 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
26 6SLG Kd = 0.00000145 M LHZ C24 H24 F2 N8 O2 Cc1cnc(nc1....
27 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
28 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
29 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
30 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
31 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
32 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
33 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
34 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
35 6Q7S - IPH C6 H6 O c1ccc(cc1)....
36 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
37 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
38 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
39 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
40 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
41 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
42 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
43 6QAH - HVB C3 H9 N2 CCC(=[NH2+....
44 6QA3 - PZO C3 H4 N2 c1c[nH]nc1
45 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
46 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
47 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
48 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
49 6Q7K - 2AI C3 H5 N3 c1cnc([nH]....
50 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
51 6RQ4 - KE8 C22 H27 N7 O2 S CC1(c2c(cc....
52 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
53 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
54 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
55 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
56 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
57 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
58 6G9J ic50 = 4.1 nM ERK C27 H28 Cl N5 O3 C[C@H](c1c....
59 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
60 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
61 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
62 6GDQ - EVK C21 H22 Cl2 N4 O2 CC(C)Nc1cc....
63 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
64 6QA1 - HVK C5 H6 N2 c1ccnc(c1)....
65 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
66 6G9A ic50 = 21 nM ESQ C23 H28 Cl N5 O3 c1cc2c(cc1....
67 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
68 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
69 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
70 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
71 6GJD ic50 = 0.022 uM F0E C46 H55 N11 O5 c1cnc(nc1)....
72 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
73 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
74 6QAL - HV2 C3 H6 O3 S C1C(CS1(=O....
75 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
76 6QA4 - HRZ C5 H5 N O C1=CC(=O)N....
77 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
78 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
79 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
80 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
81 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
82 6Q7T - HOW C3 H4 N2 O c1conc1N
83 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
84 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
85 6G97 ic50 = 4.2 nM EQZ C20 H23 Cl N4 O3 COCCN1Cc2c....
86 6G92 ic50 = 76000 nM ERZ C10 H13 N5 Cc1cnc(nc1....
87 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
88 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
89 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
90 6GES - EWH C24 H26 Cl N7 O CN1CCN(CC1....
50% Homology Family (306)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 families.
1 4FBX - 0TJ GLY ASP ASP ASP ASP ASP n/a n/a
2 5OUU - AWN C22 H20 Cl N3 c1ccc(cc1)....
3 4RLL - E91 C21 H14 N2 O2 c1ccc2c(c1....
4 5CU4 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
5 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
6 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
7 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
8 6QAG - HUH C2 H3 N3 c1cnn[nH]1
9 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
10 6G93 ic50 = 11 nM EU2 C17 H17 Cl N4 O2 c1cc2c(cc1....
11 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
12 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
13 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
14 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
15 6GE0 ic50 = 2.1 nM EVQ C28 H30 Cl N5 O4 C[C@H](c1c....
16 6G9N ic50 = 3 nM ESN C29 H32 Cl N5 O4 Cc1cccc(c1....
17 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
18 6QAW - HVE C12 H18 N5 c1c[nH]c2c....
19 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
20 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
21 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
22 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
23 6OPH - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
24 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
25 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
26 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
27 6SLG Kd = 0.00000145 M LHZ C24 H24 F2 N8 O2 Cc1cnc(nc1....
28 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
29 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
30 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
31 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
32 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
33 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
34 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
35 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
36 6Q7S - IPH C6 H6 O c1ccc(cc1)....
37 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
38 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
39 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
40 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
41 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
42 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
43 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
44 6QAH - HVB C3 H9 N2 CCC(=[NH2+....
45 6QA3 - PZO C3 H4 N2 c1c[nH]nc1
46 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
47 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
48 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
49 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
50 6Q7K - 2AI C3 H5 N3 c1cnc([nH]....
51 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
52 6RQ4 - KE8 C22 H27 N7 O2 S CC1(c2c(cc....
53 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
54 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
55 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
56 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
57 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
58 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
59 6G9J ic50 = 4.1 nM ERK C27 H28 Cl N5 O3 C[C@H](c1c....
60 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
61 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
62 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
63 6GDQ - EVK C21 H22 Cl2 N4 O2 CC(C)Nc1cc....
64 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
65 6QA1 - HVK C5 H6 N2 c1ccnc(c1)....
66 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
67 6G9A ic50 = 21 nM ESQ C23 H28 Cl N5 O3 c1cc2c(cc1....
68 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
69 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
70 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
71 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
72 6GJD ic50 = 0.022 uM F0E C46 H55 N11 O5 c1cnc(nc1)....
73 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
74 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
75 6QAL - HV2 C3 H6 O3 S C1C(CS1(=O....
76 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
77 6QA4 - HRZ C5 H5 N O C1=CC(=O)N....
78 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
79 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
80 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
81 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
82 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
83 6Q7T - HOW C3 H4 N2 O c1conc1N
84 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
85 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
86 6G97 ic50 = 4.2 nM EQZ C20 H23 Cl N4 O3 COCCN1Cc2c....
87 6G92 ic50 = 76000 nM ERZ C10 H13 N5 Cc1cnc(nc1....
88 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
89 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
90 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
91 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
92 6M95 ic50 = 140 nM J8S C21 H25 N O2 S COc1cc(ccc....
93 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
94 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
95 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
96 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
97 6M9L ic50 = 29 nM J9G C19 H14 F2 N4 O c1ccc(cc1)....
98 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
99 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
100 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
101 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
102 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
103 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
104 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
105 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
106 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
107 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
108 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
109 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
110 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
111 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
112 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
113 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
114 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
115 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
116 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
117 5WJJ ic50 = 5.4 nM AQY C25 H19 F N6 O2 Cc1cc(ccc1....
118 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
119 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
120 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
121 6HWU ic50 = 54.7 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
122 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
123 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
124 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
125 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
126 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
127 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
128 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
129 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
130 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
131 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
132 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
133 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
134 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
135 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
136 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
137 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
138 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
139 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
140 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
141 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
142 5OMH - 9Y5 C16 H12 Cl N3 O2 S Cc1c2c(n(n....
143 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
144 6OHD ic50 = 0.42 nM MKP C21 H21 N5 O3 Cc1ccc(cc1....
145 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
146 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
147 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
148 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
149 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
150 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
151 6HWT - GXH C31 H28 F N5 O3 S COc1ccc(c(....
152 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
153 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
154 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
155 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
156 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
157 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
158 5OMG - 9Y8 C16 H12 F N3 O2 S CN1c2c([nH....
159 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
160 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
161 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
162 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
163 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
164 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
165 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
166 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
167 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
168 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
169 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
170 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
171 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
172 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
173 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
174 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
175 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
176 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
177 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
178 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
179 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
180 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
181 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
182 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
183 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
184 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
185 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
186 6HWV ic50 = 115 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
187 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
188 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
189 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
190 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
191 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
192 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
193 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
194 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
195 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
196 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
197 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
198 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
199 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
200 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
201 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
202 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
203 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
204 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
205 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
206 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
207 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
208 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
209 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
210 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
211 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
212 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
213 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
214 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
215 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
216 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
217 5MZ3 ic50 = 0.00021 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
218 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
219 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
220 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
221 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
222 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
223 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
224 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
225 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
226 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
227 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
228 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
229 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
230 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
231 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
232 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
233 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
234 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
235 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
236 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
237 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
238 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
239 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
240 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
241 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
242 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
243 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
244 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
245 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
246 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
247 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
248 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
249 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
250 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
251 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
252 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
253 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
254 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
255 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
256 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
257 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
258 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
259 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
260 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
261 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
262 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
263 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
264 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
265 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
266 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
267 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
268 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
269 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
270 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
271 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
272 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
273 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
274 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
275 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
276 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
277 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
278 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
279 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
280 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
281 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
282 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
283 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
284 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
285 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
286 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
287 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
288 2PVH Ki = 0.26 uM P19 C17 H14 N6 c1ccc(cc1)....
289 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
290 6HKN ic50 = 0.051 uM G9E C22 H21 F3 N4 O3 COc1ccc2c(....
291 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
292 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
293 6HKM ic50 = 270 nM G92 C23 H22 F3 N3 O4 COc1cc2c(c....
294 6KO6 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
295 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
296 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
297 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
298 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
299 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
300 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
301 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
302 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
303 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
304 6GES - EWH C24 H26 Cl N7 O CN1CCN(CC1....
305 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
306 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACP; Similar ligands found: 391
No: Ligand ECFP6 Tc MDL keys Tc
1 ACP 1 1
2 ACQ 0.866667 1
3 A2D 0.857143 0.945205
4 BA3 0.833333 0.945205
5 6YZ 0.833333 1
6 B4P 0.821918 0.945205
7 AP5 0.821918 0.945205
8 ADP 0.821918 0.972222
9 AT4 0.810811 0.933333
10 AN2 0.810811 0.958904
11 A12 0.808219 0.986301
12 AP2 0.808219 0.986301
13 M33 0.8 0.932432
14 HEJ 0.789474 0.972222
15 ATP 0.789474 0.972222
16 AQP 0.779221 0.972222
17 5FA 0.779221 0.972222
18 AR6 0.779221 0.945205
19 APR 0.779221 0.945205
20 AGS 0.769231 0.921053
21 AD9 0.769231 0.945946
22 SAP 0.769231 0.921053
23 AMP 0.763889 0.944444
24 A 0.763889 0.944444
25 APC 0.75641 0.986301
26 ADX 0.753247 0.851852
27 CA0 0.753247 0.92
28 ANP 0.75 0.945946
29 50T 0.74359 0.932432
30 KG4 0.74359 0.92
31 PRX 0.734177 0.87013
32 45A 0.733333 0.893333
33 ABM 0.733333 0.893333
34 ATF 0.731707 0.933333
35 HQG 0.714286 0.958904
36 SRA 0.706667 0.894737
37 A22 0.705882 0.958904
38 RBY 0.703704 0.959459
39 ADV 0.703704 0.959459
40 8LE 0.698795 0.871795
41 5AL 0.698795 0.906667
42 ADP MG 0.696203 0.917808
43 ADQ 0.689655 0.92
44 A1R 0.689655 0.909091
45 A3R 0.689655 0.909091
46 AU1 0.6875 0.945946
47 T99 0.686747 0.933333
48 TAT 0.686747 0.933333
49 APC MG 0.682927 0.918919
50 SRP 0.682353 0.907895
51 8LH 0.682353 0.883117
52 9X8 0.674157 0.896104
53 OAD 0.674157 0.92
54 4TC 0.673469 0.922078
55 4AD 0.670455 0.921053
56 AMO 0.670455 0.933333
57 8LQ 0.666667 0.907895
58 00A 0.662921 0.860759
59 ATP MG 0.662651 0.917808
60 ADP PO3 0.662651 0.917808
61 BIS 0.659341 0.909091
62 3OD 0.659341 0.92
63 OZV 0.659091 0.945205
64 25A 0.659091 0.945205
65 OOB 0.659091 0.906667
66 8QN 0.659091 0.906667
67 5SV 0.659091 0.82716
68 SON 0.654321 0.933333
69 25L 0.652174 0.958904
70 PAJ 0.651685 0.8625
71 DLL 0.644444 0.906667
72 AHX 0.644444 0.897436
73 TXA 0.641304 0.907895
74 3UK 0.637363 0.894737
75 ADP ALF 0.632184 0.848101
76 ALF ADP 0.632184 0.848101
77 B5V 0.630435 0.883117
78 PR8 0.630435 0.851852
79 WAQ 0.630435 0.884615
80 LAD 0.630435 0.8625
81 MAP 0.629214 0.921053
82 LMS 0.628205 0.807229
83 GAP 0.627907 0.87013
84 ADP VO4 0.625 0.906667
85 VO4 ADP 0.625 0.906667
86 PTJ 0.623656 0.873418
87 ME8 0.623656 0.841463
88 NB8 0.623656 0.897436
89 FYA 0.623656 0.906667
90 1ZZ 0.623656 0.819277
91 UP5 0.62 0.896104
92 G3A 0.618557 0.897436
93 G5P 0.612245 0.897436
94 AFH 0.612245 0.886076
95 9SN 0.610526 0.85
96 GTA 0.606061 0.864198
97 DQV 0.606061 0.932432
98 9ZA 0.604396 0.884615
99 9ZD 0.604396 0.884615
100 YAP 0.604167 0.896104
101 B5M 0.604167 0.871795
102 FA5 0.604167 0.907895
103 B5Y 0.604167 0.871795
104 TXD 0.60396 0.884615
105 XAH 0.597938 0.841463
106 RAB 0.597222 0.821918
107 ADN 0.597222 0.821918
108 XYA 0.597222 0.821918
109 GA7 0.59596 0.907895
110 48N 0.594059 0.897436
111 DAL AMP 0.593407 0.881579
112 2A5 0.593023 0.92
113 AOC 0.592593 0.8
114 4UV 0.591837 0.871795
115 NAI 0.588235 0.884615
116 DND 0.588235 0.907895
117 NXX 0.588235 0.907895
118 NAX 0.588235 0.875
119 6V0 0.588235 0.873418
120 ATR 0.586207 0.944444
121 PAP 0.586207 0.958333
122 ADP BMA 0.585106 0.894737
123 LAQ 0.584158 0.819277
124 5AS 0.583333 0.761364
125 OMR 0.582524 0.831325
126 TXE 0.582524 0.884615
127 5N5 0.581081 0.797297
128 4UU 0.58 0.871795
129 A A 0.578947 0.918919
130 7D3 0.578313 0.881579
131 AP0 0.576923 0.873418
132 5CD 0.573333 0.783784
133 A4D 0.573333 0.797297
134 JB6 0.572917 0.884615
135 4UW 0.572816 0.839506
136 A4P 0.571429 0.823529
137 CNA 0.570093 0.907895
138 7D4 0.569767 0.881579
139 ITT 0.569767 0.917808
140 A2R 0.565217 0.958904
141 M2T 0.564103 0.716049
142 YLP 0.563107 0.821429
143 139 0.560748 0.851852
144 ADJ 0.560748 0.831325
145 T5A 0.560748 0.843373
146 TAD 0.558824 0.910256
147 ATP A 0.555556 0.905405
148 ATP A A A 0.555556 0.905405
149 A3P 0.552941 0.944444
150 TYM 0.552381 0.907895
151 IOT 0.551402 0.833333
152 EP4 0.551282 0.734177
153 MYR AMP 0.55102 0.797619
154 F2R 0.550459 0.865854
155 7D5 0.55 0.855263
156 A3D 0.54955 0.894737
157 80F 0.54955 0.843373
158 GCP 0.548387 0.922078
159 YLB 0.54717 0.821429
160 YLC 0.54717 0.841463
161 UPA 0.54717 0.884615
162 NAD 0.545455 0.906667
163 H1Q 0.545455 0.88
164 COD 0.545455 0.813953
165 JSQ 0.544444 0.921053
166 HFD 0.544444 0.921053
167 G5A 0.544444 0.781609
168 DTA 0.544304 0.766234
169 3DH 0.54321 0.753247
170 DZD 0.540541 0.910256
171 AHZ 0.538462 0.797619
172 MTA 0.5375 0.753247
173 3AM 0.536585 0.90411
174 A2P 0.534884 0.930556
175 AR6 AR6 0.533981 0.893333
176 PPS 0.532609 0.851852
177 6AD 0.532609 0.886076
178 YLA 0.53211 0.821429
179 AMP DBH 0.529412 0.87013
180 TYR AMP 0.529412 0.871795
181 AYB 0.527273 0.811765
182 A5A 0.526882 0.788235
183 TSB 0.526316 0.8
184 6RE 0.52381 0.7625
185 S4M 0.523256 0.670455
186 SSA 0.521277 0.802326
187 NA7 0.520408 0.959459
188 ARG AMP 0.519231 0.831325
189 7MD 0.519231 0.864198
190 LPA AMP 0.518868 0.797619
191 BTX 0.517857 0.843373
192 NAE 0.517241 0.871795
193 NO7 0.515789 0.907895
194 VMS 0.515789 0.770115
195 52H 0.515789 0.761364
196 54H 0.515789 0.770115
197 BT5 0.513274 0.833333
198 NAQ 0.512821 0.85
199 ZAS 0.511905 0.746835
200 IMO 0.511628 0.90411
201 J7C 0.511628 0.772152
202 A3N 0.511628 0.766234
203 AV2 0.510638 0.893333
204 53H 0.510417 0.761364
205 8X1 0.510417 0.755556
206 5CA 0.510417 0.802326
207 ARU 0.510204 0.839506
208 AF3 ADP 3PG 0.509259 0.839506
209 M24 0.508621 0.829268
210 ZID 0.508475 0.894737
211 2AM 0.506024 0.917808
212 6MZ 0.505747 0.905405
213 3AT 0.505376 0.972222
214 V3L 0.505376 0.945205
215 AVV 0.505155 0.897436
216 NSS 0.5 0.802326
217 MAO 0.5 0.761905
218 P5A 0.5 0.747253
219 EAD 0.5 0.851852
220 DSH 0.5 0.728395
221 DSZ 0.5 0.802326
222 LSS 0.5 0.764045
223 YLY 0.495726 0.811765
224 9K8 0.49505 0.698925
225 NVA LMS 0.494949 0.755556
226 DAT 0.494505 0.906667
227 5X8 0.494505 0.766234
228 AMP NAD 0.491228 0.881579
229 7MC 0.490909 0.843373
230 LEU LMS 0.49 0.755556
231 SMM 0.489583 0.689655
232 SAM 0.489362 0.694118
233 DTP 0.489362 0.906667
234 7DD 0.488889 0.958333
235 GJV 0.488636 0.753086
236 OVE 0.488372 0.881579
237 5AD 0.486842 0.726027
238 KAA 0.485149 0.755556
239 GSU 0.485149 0.781609
240 NDE 0.483871 0.907895
241 P1H 0.483871 0.831325
242 N0B 0.483333 0.821429
243 A3G 0.482759 0.802632
244 NAJ PZO 0.478632 0.82716
245 4TA 0.478261 0.809524
246 SFG 0.478261 0.753247
247 YSA 0.47619 0.781609
248 FB0 0.47619 0.827586
249 NDC 0.47619 0.85
250 7DT 0.473118 0.958333
251 A7D 0.472527 0.779221
252 J4G 0.470588 0.921053
253 NJP 0.469565 0.921053
254 FDA 0.46875 0.835294
255 SA8 0.468085 0.710843
256 A5D 0.468085 0.766234
257 MHZ 0.467391 0.701149
258 8PZ 0.466667 0.802326
259 71V 0.466667 0.884615
260 G A A A 0.465517 0.85
261 0WD 0.465517 0.897436
262 6FA 0.465116 0.843373
263 GGZ 0.464646 0.804878
264 SAH 0.463158 0.746835
265 6C6 0.463158 0.883117
266 SAI 0.463158 0.7375
267 NAJ PYZ 0.46281 0.788235
268 Y3J 0.4625 0.706667
269 B1U 0.462264 0.72043
270 LQJ 0.462264 0.893333
271 7D7 0.461538 0.723684
272 TXP 0.46087 0.897436
273 PO4 PO4 A A A A PO4 0.460784 0.878378
274 S7M 0.459184 0.694118
275 DDS 0.458333 0.855263
276 6IA 0.458333 0.839506
277 FAD 0.458015 0.853659
278 FAS 0.458015 0.853659
279 SFD 0.458015 0.736842
280 ODP 0.456897 0.886076
281 A3S 0.456522 0.813333
282 U A 0.453782 0.884615
283 7C5 0.453704 0.797468
284 EEM 0.453608 0.694118
285 AAT 0.453608 0.710843
286 A G 0.452991 0.860759
287 RGT 0.45283 0.933333
288 NPW 0.452174 0.8875
289 NDP 0.452174 0.897436
290 FAY 0.451852 0.864198
291 PGS 0.451613 0.860759
292 KOY 0.45045 0.782051
293 NEC 0.449438 0.727273
294 DA 0.449438 0.88
295 D5M 0.449438 0.88
296 U A G G 0.449153 0.860759
297 2SA 0.44898 0.933333
298 NIA 0.448276 0.802469
299 NZQ 0.448276 0.910256
300 A U 0.447368 0.848101
301 A3T 0.446809 0.8
302 A A A 0.446602 0.906667
303 128 0.446429 0.758621
304 6K6 0.445545 0.905405
305 GEK 0.445545 0.740741
306 4YB 0.445455 0.764045
307 FNK 0.444444 0.806818
308 62F 0.444444 0.864198
309 AAM 0.444444 0.944444
310 Z5A 0.443548 0.761364
311 WSA 0.442478 0.790698
312 C2R 0.44186 0.88
313 AMZ 0.44186 0.891892
314 12D 0.441441 0.767442
315 XNP 0.440678 0.851852
316 RFL 0.437956 0.823529
317 62X 0.436893 0.670455
318 N6P 0.436893 0.890411
319 AIR 0.433735 0.876712
320 N5O 0.433333 0.766234
321 GP3 0.43299 0.897436
322 A6D 0.432692 0.705882
323 V1N 0.431193 0.893333
324 649 0.429825 0.747253
325 GP2 0.428571 0.910256
326 GDP 0.428571 0.896104
327 NA0 0.428571 0.907895
328 0UM 0.427184 0.702381
329 DCA 0.42623 0.825581
330 ETB 0.42623 0.835294
331 8Q2 0.426087 0.775281
332 9JJ 0.425532 0.841463
333 GNH 0.424242 0.884615
334 NAP 0.424 0.92
335 N5A 0.423913 0.74026
336 PUA 0.422764 0.8625
337 APU 0.422414 0.871795
338 101 0.422222 0.855263
339 3AD 0.421687 0.808219
340 FA9 0.42069 0.865854
341 TAP 0.420635 0.884615
342 TM1 0.420561 0.755814
343 P5F 0.41958 0.825581
344 0T1 0.419355 0.825581
345 COA 0.419355 0.825581
346 K15 0.419048 0.686047
347 7RP 0.417582 0.902778
348 S8M 0.417476 0.7625
349 NHD 0.416667 0.881579
350 GTP 0.415842 0.896104
351 FCX 0.414062 0.797753
352 F2N 0.413793 0.816092
353 AS 0.413043 0.835443
354 7RA 0.413043 0.931507
355 G1R 0.411765 0.884615
356 SXZ 0.411215 0.714286
357 ACK 0.411111 0.837838
358 QQY 0.411111 0.794872
359 J7V 0.409449 0.813953
360 COS 0.409449 0.806818
361 30N 0.409449 0.755319
362 1DG 0.409449 0.897436
363 DG1 0.409449 0.897436
364 AMX 0.409449 0.835294
365 CAO 0.409449 0.797753
366 EO7 0.408602 0.770115
367 8BR 0.408602 0.883117
368 9BG 0.408333 0.873418
369 NVA 2AD 0.408163 0.7625
370 D3Y 0.407767 0.792208
371 9GM 0.407767 0.873418
372 G2P 0.407767 0.910256
373 GNP 0.407767 0.873418
374 GSP 0.407767 0.851852
375 KB1 0.407407 0.702381
376 CC5 0.407407 0.819444
377 A C A C 0.406504 0.82716
378 N01 0.406504 0.881579
379 CMX 0.40625 0.825581
380 SCO 0.40625 0.825581
381 HDV 0.405941 0.87013
382 CMP 0.404255 0.876712
383 2BA 0.404255 0.890411
384 ACO 0.403101 0.797753
385 FAM 0.403101 0.806818
386 2VA 0.402062 0.779221
387 3NZ 0.401869 0.78481
388 HAX 0.4 0.806818
389 26A 0.4 0.74359
390 QQX 0.4 0.78481
391 OZP 0.4 0.731707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BVE; Ligand: 4VG; Similar sites found with APoc: 27
This union binding pocket(no: 1) in the query (biounit: 5bve.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
1 6JKM ADP 20.5279
2 6AC9 ANP 24.9307
3 2F2U M77 26.3158
4 2F2U M77 26.3158
5 3DLS ADP 26.5672
6 3DLS ADP 26.5672
7 5DBX ANP 30.1829
8 4Y8D 49J 30.2941
9 5HVJ ANP 30.4762
10 6F3G CJN 33.2203
11 2A19 ANP 34.507
12 4DC2 ADE 34.903
13 3DAK ANP 35.1724
14 3DAK ANP 35.1724
15 5UPK ANP 38.4393
16 1Q8Y ADE 39.0582
17 6U5L 3RJ 40.0697
18 6P5S 3NG 40.4432
19 2V7O DRN 41.9643
20 2WEL K88 42.8135
21 5Y86 HRM 44.0443
22 2VZ6 FEF 44.4089
23 4C2W ANP 45.8781
24 4NST AF3 46.4387
25 2VN9 GVD 46.5116
26 2VN9 GVD 46.5116
27 2ZV2 609 48.3221
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