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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 (73)
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 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
4 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
5 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
6 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
7 6G93 ic50 = 11 nM EU2 C17 H17 Cl N4 O2 c1cc2c(cc1....
8 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
9 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
10 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
11 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
12 6GE0 ic50 = 2.1 nM EVQ C28 H30 Cl N5 O4 C[C@H](c1c....
13 6G9N ic50 = 3 nM ESN C29 H32 Cl N5 O4 Cc1cccc(c1....
14 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
15 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
16 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
17 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
18 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
19 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
20 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
21 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
22 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
23 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
24 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
25 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
26 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
27 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
28 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
29 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
30 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
31 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
32 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
33 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
34 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
35 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
36 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
37 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
38 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
39 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
40 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
41 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
42 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
43 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
44 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
45 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
46 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
47 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
48 6G9J ic50 = 4.1 nM ERK C27 H28 Cl N5 O3 C[C@H](c1c....
49 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
50 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
51 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
52 6GDQ - EVK C21 H22 Cl2 N4 O2 CC(C)Nc1cc....
53 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
54 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
55 6G9A ic50 = 21 nM ESQ C23 H28 Cl N5 O3 c1cc2c(cc1....
56 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
57 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
58 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
59 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
60 6GJD ic50 = 0.022 uM F0E C46 H55 N11 O5 c1cnc(nc1)....
61 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
62 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
63 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
64 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
65 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
66 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
67 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
68 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
69 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
70 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
71 6G97 ic50 = 4.2 nM EQZ C20 H23 Cl N4 O3 COCCN1Cc2c....
72 6G92 ic50 = 76000 nM ERZ C10 H13 N5 Cc1cnc(nc1....
73 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
70% Homology Family (75)
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 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
4 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
5 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
6 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
7 6G93 ic50 = 11 nM EU2 C17 H17 Cl N4 O2 c1cc2c(cc1....
8 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
9 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
10 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
11 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
12 6GE0 ic50 = 2.1 nM EVQ C28 H30 Cl N5 O4 C[C@H](c1c....
13 6G9N ic50 = 3 nM ESN C29 H32 Cl N5 O4 Cc1cccc(c1....
14 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
15 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
16 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
17 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
18 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
19 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
20 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
21 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
22 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
23 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
24 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
25 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
26 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
27 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
28 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
29 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
30 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
31 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
32 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
33 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
34 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
35 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
36 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
37 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
38 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
39 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
40 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
41 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
42 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
43 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
44 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
45 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
46 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
47 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
48 6G9J ic50 = 4.1 nM ERK C27 H28 Cl N5 O3 C[C@H](c1c....
49 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
50 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
51 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
52 6GDQ - EVK C21 H22 Cl2 N4 O2 CC(C)Nc1cc....
53 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
54 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
55 6G9A ic50 = 21 nM ESQ C23 H28 Cl N5 O3 c1cc2c(cc1....
56 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
57 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
58 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
59 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
60 6GJD ic50 = 0.022 uM F0E C46 H55 N11 O5 c1cnc(nc1)....
61 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
62 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
63 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
64 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
65 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
66 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
67 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
68 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
69 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
70 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
71 6G97 ic50 = 4.2 nM EQZ C20 H23 Cl N4 O3 COCCN1Cc2c....
72 6G92 ic50 = 76000 nM ERZ C10 H13 N5 Cc1cnc(nc1....
73 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
74 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
75 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
50% Homology Family (281)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 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 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 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
18 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
19 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
20 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
21 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
22 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
23 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
24 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
25 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
26 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
27 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
28 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
29 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
30 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
31 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
32 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
33 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
34 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
35 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
36 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
37 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
38 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
39 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
40 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
41 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
42 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
43 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
44 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
45 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
46 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
47 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
48 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
49 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
50 6G9J ic50 = 4.1 nM ERK C27 H28 Cl N5 O3 C[C@H](c1c....
51 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
52 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
53 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
54 6GDQ - EVK C21 H22 Cl2 N4 O2 CC(C)Nc1cc....
55 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
56 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
57 6G9A ic50 = 21 nM ESQ C23 H28 Cl N5 O3 c1cc2c(cc1....
58 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
59 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
60 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
61 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
62 6GJD ic50 = 0.022 uM F0E C46 H55 N11 O5 c1cnc(nc1)....
63 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
64 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
65 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
66 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
67 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
68 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
69 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
70 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
71 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
72 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
73 6G97 ic50 = 4.2 nM EQZ C20 H23 Cl N4 O3 COCCN1Cc2c....
74 6G92 ic50 = 76000 nM ERZ C10 H13 N5 Cc1cnc(nc1....
75 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
76 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
77 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
78 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
79 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
80 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
81 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
82 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
83 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
84 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
85 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
86 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
87 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
88 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
89 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
90 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
91 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
92 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
93 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
94 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
95 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
96 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
97 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
98 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
99 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
100 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
101 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
102 5WJJ ic50 = 5.4 nM AQY C25 H19 F N6 O2 Cc1cc(ccc1....
103 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
104 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
105 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
106 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
107 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
108 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
109 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
110 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
111 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
112 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
113 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
114 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
115 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
116 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
117 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
118 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
119 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
120 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
121 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
122 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
123 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
124 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
125 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
126 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
127 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
128 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
129 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
130 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
131 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
132 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
133 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
134 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
135 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
136 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
137 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
138 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
139 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
140 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
141 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
142 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
143 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
144 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
145 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
146 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
147 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
148 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
149 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
150 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
151 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
152 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
153 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
154 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
155 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
156 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
157 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
158 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
159 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
160 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
161 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
162 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
163 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
164 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
165 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
166 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
167 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
168 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
169 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
170 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
171 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
172 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
173 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
174 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
175 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
176 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
177 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
178 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
179 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
180 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
181 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
182 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
183 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
184 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
185 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
186 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
187 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
188 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
189 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
190 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
191 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
192 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
193 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
194 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
195 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
196 5MZ3 ic50 = 0.00021 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
197 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
198 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
199 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
200 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
201 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
202 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
203 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
204 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
205 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
206 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
207 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
208 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
209 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
210 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
211 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
212 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
213 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
214 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
215 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
216 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
217 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
218 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
219 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
220 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
221 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
222 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
223 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
224 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
225 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
226 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
227 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
228 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
229 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
230 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
231 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
232 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
233 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
234 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
235 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
236 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
237 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
238 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
239 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
240 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
241 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
242 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
243 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
244 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
245 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
246 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
247 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
248 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
249 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
250 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
251 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
252 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
253 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
254 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
255 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
256 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
257 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
258 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
259 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
260 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
261 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
262 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
263 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
264 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
265 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
266 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
267 2PVH Ki = 0.26 uM P19 C17 H14 N6 c1ccc(cc1)....
268 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
269 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
270 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
271 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
272 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
273 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
274 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
275 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
276 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
277 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
278 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
279 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
280 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
281 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACP; Similar ligands found: 368
No: Ligand ECFP6 Tc MDL keys Tc
1 ACP 1 1
2 ACQ 0.866667 1
3 A2D 0.857143 0.945205
4 6YZ 0.833333 1
5 BA3 0.833333 0.945205
6 AP5 0.821918 0.945205
7 B4P 0.821918 0.945205
8 ADP 0.821918 0.972222
9 AT4 0.810811 0.933333
10 AN2 0.810811 0.958904
11 AP2 0.808219 0.986301
12 A12 0.808219 0.986301
13 M33 0.8 0.932432
14 HEJ 0.789474 0.972222
15 ATP 0.789474 0.972222
16 5FA 0.779221 0.972222
17 AR6 0.779221 0.945205
18 AQP 0.779221 0.972222
19 APR 0.779221 0.945205
20 AGS 0.769231 0.921053
21 SAP 0.769231 0.921053
22 AD9 0.769231 0.945946
23 AMP 0.763889 0.944444
24 A 0.763889 0.944444
25 APC 0.75641 0.986301
26 CA0 0.753247 0.92
27 ADX 0.753247 0.851852
28 ANP 0.75 0.945946
29 50T 0.74359 0.932432
30 PRX 0.734177 0.87013
31 ABM 0.733333 0.893333
32 ATF 0.731707 0.933333
33 SRA 0.706667 0.894737
34 A22 0.705882 0.958904
35 RBY 0.703704 0.959459
36 ADV 0.703704 0.959459
37 5AL 0.698795 0.906667
38 A3R 0.689655 0.909091
39 A1R 0.689655 0.909091
40 ADQ 0.689655 0.92
41 AU1 0.6875 0.945946
42 TAT 0.686747 0.933333
43 T99 0.686747 0.933333
44 SRP 0.682353 0.907895
45 9X8 0.674157 0.896104
46 OAD 0.674157 0.92
47 4TC 0.673469 0.922078
48 4AD 0.670455 0.921053
49 AMO 0.670455 0.933333
50 00A 0.662921 0.860759
51 ADP PO3 0.662651 0.917808
52 3OD 0.659341 0.92
53 BIS 0.659341 0.909091
54 25A 0.659091 0.945205
55 OOB 0.659091 0.906667
56 8QN 0.659091 0.906667
57 5SV 0.659091 0.82716
58 SON 0.654321 0.933333
59 25L 0.652174 0.958904
60 PAJ 0.651685 0.8625
61 DLL 0.644444 0.906667
62 AHX 0.644444 0.897436
63 TXA 0.641304 0.907895
64 3UK 0.637363 0.894737
65 ALF ADP 0.632184 0.848101
66 ADP ALF 0.632184 0.848101
67 PR8 0.630435 0.851852
68 WAQ 0.630435 0.884615
69 B5V 0.630435 0.883117
70 LAD 0.630435 0.8625
71 MAP 0.629214 0.921053
72 LMS 0.628205 0.807229
73 GAP 0.627907 0.87013
74 VO4 ADP 0.625 0.906667
75 ADP VO4 0.625 0.906667
76 PTJ 0.623656 0.873418
77 FYA 0.623656 0.906667
78 ME8 0.623656 0.841463
79 1ZZ 0.623656 0.819277
80 NB8 0.623656 0.897436
81 UP5 0.62 0.896104
82 G3A 0.618557 0.897436
83 G5P 0.612245 0.897436
84 AFH 0.612245 0.886076
85 9SN 0.610526 0.85
86 DQV 0.606061 0.932432
87 GTA 0.606061 0.864198
88 9ZD 0.604396 0.884615
89 9ZA 0.604396 0.884615
90 YAP 0.604167 0.896104
91 FA5 0.604167 0.907895
92 B5Y 0.604167 0.871795
93 B5M 0.604167 0.871795
94 TXD 0.60396 0.884615
95 XAH 0.597938 0.841463
96 ADN 0.597222 0.821918
97 RAB 0.597222 0.821918
98 XYA 0.597222 0.821918
99 GA7 0.59596 0.907895
100 48N 0.594059 0.897436
101 DAL AMP 0.593407 0.881579
102 2A5 0.593023 0.92
103 AOC 0.592593 0.8
104 4UV 0.591837 0.871795
105 NXX 0.588235 0.907895
106 6V0 0.588235 0.873418
107 NAX 0.588235 0.875
108 DND 0.588235 0.907895
109 NAI 0.588235 0.884615
110 ATR 0.586207 0.944444
111 PAP 0.586207 0.958333
112 ADP BMA 0.585106 0.894737
113 LAQ 0.584158 0.819277
114 5AS 0.583333 0.761364
115 OMR 0.582524 0.831325
116 TXE 0.582524 0.884615
117 5N5 0.581081 0.797297
118 4UU 0.58 0.871795
119 A A 0.578947 0.918919
120 7D3 0.578313 0.881579
121 AP0 0.576923 0.873418
122 A4D 0.573333 0.797297
123 5CD 0.573333 0.783784
124 JB6 0.572917 0.884615
125 4UW 0.572816 0.839506
126 A4P 0.571429 0.823529
127 CNA 0.570093 0.907895
128 ITT 0.569767 0.917808
129 7D4 0.569767 0.881579
130 A2R 0.565217 0.958904
131 M2T 0.564103 0.716049
132 YLP 0.563107 0.821429
133 139 0.560748 0.851852
134 ADJ 0.560748 0.831325
135 T5A 0.560748 0.843373
136 TAD 0.558824 0.910256
137 ATP A A A 0.555556 0.905405
138 A3P 0.552941 0.944444
139 TYM 0.552381 0.907895
140 IOT 0.551402 0.833333
141 EP4 0.551282 0.734177
142 MYR AMP 0.55102 0.797619
143 F2R 0.550459 0.865854
144 7D5 0.55 0.855263
145 A3D 0.54955 0.894737
146 80F 0.54955 0.843373
147 GCP 0.548387 0.922078
148 UPA 0.54717 0.884615
149 YLC 0.54717 0.841463
150 YLB 0.54717 0.821429
151 NAD 0.545455 0.906667
152 COD 0.545455 0.813953
153 G5A 0.544444 0.781609
154 HFD 0.544444 0.921053
155 DTA 0.544304 0.766234
156 3DH 0.54321 0.753247
157 DZD 0.540541 0.910256
158 AHZ 0.538462 0.797619
159 MTA 0.5375 0.753247
160 3AM 0.536585 0.90411
161 A2P 0.534884 0.930556
162 AR6 AR6 0.533981 0.893333
163 PPS 0.532609 0.851852
164 6AD 0.532609 0.886076
165 YLA 0.53211 0.821429
166 TYR AMP 0.529412 0.871795
167 AMP DBH 0.529412 0.87013
168 AYB 0.527273 0.811765
169 A5A 0.526882 0.788235
170 TSB 0.526316 0.8
171 6RE 0.52381 0.7625
172 S4M 0.523256 0.670455
173 SSA 0.521277 0.802326
174 NA7 0.520408 0.959459
175 7MD 0.519231 0.864198
176 ARG AMP 0.519231 0.831325
177 LPA AMP 0.518868 0.797619
178 BTX 0.517857 0.843373
179 NAE 0.517241 0.871795
180 54H 0.515789 0.770115
181 52H 0.515789 0.761364
182 VMS 0.515789 0.770115
183 BT5 0.513274 0.833333
184 NAQ 0.512821 0.85
185 ZAS 0.511905 0.746835
186 J7C 0.511628 0.772152
187 A3N 0.511628 0.766234
188 IMO 0.511628 0.90411
189 AV2 0.510638 0.893333
190 53H 0.510417 0.761364
191 8X1 0.510417 0.755556
192 5CA 0.510417 0.802326
193 ARU 0.510204 0.839506
194 AF3 ADP 3PG 0.509259 0.839506
195 M24 0.508621 0.829268
196 ZID 0.508475 0.894737
197 2AM 0.506024 0.917808
198 V3L 0.505376 0.945205
199 3AT 0.505376 0.972222
200 AVV 0.505155 0.897436
201 NSS 0.5 0.802326
202 EAD 0.5 0.851852
203 DSZ 0.5 0.802326
204 MAO 0.5 0.761905
205 LSS 0.5 0.764045
206 DSH 0.5 0.728395
207 P5A 0.5 0.747253
208 YLY 0.495726 0.811765
209 9K8 0.49505 0.698925
210 NVA LMS 0.494949 0.755556
211 DAT 0.494505 0.906667
212 5X8 0.494505 0.766234
213 AMP NAD 0.491228 0.881579
214 7MC 0.490909 0.843373
215 LEU LMS 0.49 0.755556
216 SMM 0.489583 0.689655
217 SAM 0.489362 0.694118
218 DTP 0.489362 0.906667
219 7DD 0.488889 0.958333
220 GJV 0.488636 0.753086
221 OVE 0.488372 0.881579
222 5AD 0.486842 0.726027
223 GSU 0.485149 0.781609
224 KAA 0.485149 0.755556
225 P1H 0.483871 0.831325
226 NDE 0.483871 0.907895
227 N0B 0.483333 0.821429
228 A3G 0.482759 0.802632
229 NAJ PZO 0.478632 0.82716
230 4TA 0.478261 0.809524
231 SFG 0.478261 0.753247
232 NDC 0.47619 0.85
233 YSA 0.47619 0.781609
234 FB0 0.47619 0.827586
235 7DT 0.473118 0.958333
236 A7D 0.472527 0.779221
237 NJP 0.469565 0.921053
238 FDA 0.46875 0.835294
239 SA8 0.468085 0.710843
240 A5D 0.468085 0.766234
241 MHZ 0.467391 0.701149
242 8PZ 0.466667 0.802326
243 71V 0.466667 0.884615
244 G A A A 0.465517 0.85
245 0WD 0.465517 0.897436
246 6FA 0.465116 0.843373
247 GGZ 0.464646 0.804878
248 SAI 0.463158 0.7375
249 SAH 0.463158 0.746835
250 6C6 0.463158 0.883117
251 NAJ PYZ 0.46281 0.788235
252 Y3J 0.4625 0.706667
253 7D7 0.461538 0.723684
254 TXP 0.46087 0.897436
255 PO4 PO4 A A A A PO4 0.460784 0.878378
256 S7M 0.459184 0.694118
257 6IA 0.458333 0.839506
258 DDS 0.458333 0.855263
259 FAS 0.458015 0.853659
260 FAD 0.458015 0.853659
261 SFD 0.458015 0.736842
262 ODP 0.456897 0.886076
263 A3S 0.456522 0.813333
264 U A 0.453782 0.884615
265 7C5 0.453704 0.797468
266 EEM 0.453608 0.694118
267 AAT 0.453608 0.710843
268 A G 0.452991 0.860759
269 RGT 0.45283 0.933333
270 NPW 0.452174 0.8875
271 NDP 0.452174 0.897436
272 FAY 0.451852 0.864198
273 PGS 0.451613 0.860759
274 D5M 0.449438 0.88
275 DA 0.449438 0.88
276 NEC 0.449438 0.727273
277 U A G G 0.449153 0.860759
278 2SA 0.44898 0.933333
279 NIA 0.448276 0.802469
280 NZQ 0.448276 0.910256
281 A U 0.447368 0.848101
282 A3T 0.446809 0.8
283 A A A 0.446602 0.906667
284 128 0.446429 0.758621
285 6K6 0.445545 0.905405
286 GEK 0.445545 0.740741
287 4YB 0.445455 0.764045
288 AAM 0.444444 0.944444
289 FNK 0.444444 0.806818
290 62F 0.444444 0.864198
291 Z5A 0.443548 0.761364
292 WSA 0.442478 0.790698
293 AMZ 0.44186 0.891892
294 C2R 0.44186 0.88
295 12D 0.441441 0.767442
296 XNP 0.440678 0.851852
297 RFL 0.437956 0.823529
298 62X 0.436893 0.670455
299 N6P 0.436893 0.890411
300 AIR 0.433735 0.876712
301 GP3 0.43299 0.897436
302 A6D 0.432692 0.705882
303 V1N 0.431193 0.893333
304 649 0.429825 0.747253
305 GP2 0.428571 0.910256
306 GDP 0.428571 0.896104
307 NA0 0.428571 0.907895
308 0UM 0.427184 0.702381
309 ETB 0.42623 0.835294
310 DCA 0.42623 0.825581
311 8Q2 0.426087 0.775281
312 9JJ 0.425532 0.841463
313 GNH 0.424242 0.884615
314 NAP 0.424 0.92
315 PUA 0.422764 0.8625
316 APU 0.422414 0.871795
317 101 0.422222 0.855263
318 3AD 0.421687 0.808219
319 FA9 0.42069 0.865854
320 TAP 0.420635 0.884615
321 TM1 0.420561 0.755814
322 P5F 0.41958 0.825581
323 0T1 0.419355 0.825581
324 COA 0.419355 0.825581
325 K15 0.419048 0.686047
326 7RP 0.417582 0.902778
327 S8M 0.417476 0.7625
328 NHD 0.416667 0.881579
329 GTP 0.415842 0.896104
330 FCX 0.414062 0.797753
331 F2N 0.413793 0.816092
332 AS 0.413043 0.835443
333 7RA 0.413043 0.931507
334 G1R 0.411765 0.884615
335 SXZ 0.411215 0.714286
336 ACK 0.411111 0.837838
337 QQY 0.411111 0.794872
338 CAO 0.409449 0.797753
339 COS 0.409449 0.806818
340 DG1 0.409449 0.897436
341 30N 0.409449 0.755319
342 AMX 0.409449 0.835294
343 1DG 0.409449 0.897436
344 J7V 0.409449 0.813953
345 EO7 0.408602 0.770115
346 8BR 0.408602 0.883117
347 NVA 2AD 0.408163 0.7625
348 D3Y 0.407767 0.792208
349 GSP 0.407767 0.851852
350 9GM 0.407767 0.873418
351 GNP 0.407767 0.873418
352 G2P 0.407767 0.910256
353 CC5 0.407407 0.819444
354 KB1 0.407407 0.702381
355 N01 0.406504 0.881579
356 A C A C 0.406504 0.82716
357 SCO 0.40625 0.825581
358 CMX 0.40625 0.825581
359 HDV 0.405941 0.87013
360 CMP 0.404255 0.876712
361 2BA 0.404255 0.890411
362 ACO 0.403101 0.797753
363 FAM 0.403101 0.806818
364 2VA 0.402062 0.779221
365 3NZ 0.401869 0.78481
366 HAX 0.4 0.806818
367 QQX 0.4 0.78481
368 26A 0.4 0.74359
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: 880
This union binding pocket(no: 1) in the query (biounit: 5bve.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 1ZEI CRS None
3 1TUK PGM None
4 1UO5 PIH None
5 4WG0 CHD None
6 1WAP TRP None
7 6FX2 FUC C4W NAG BMA MAN NAG GAL None
8 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR None
9 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
10 1OGZ EQU None
11 3TA2 AKG None
12 3FXU TSU 0.655738
13 2AQX ATP 1.03806
14 4GV8 DUP 1.18343
15 5HV7 RBL 1.38504
16 1F9V ADP 1.44092
17 4Y4V DAL 1.47493
18 5NM7 GLY 1.50376
19 1I7E IBS 1.50943
20 3AKK ADP 1.53846
21 3P7N FMN 1.55039
22 4D4U FUC GAL NAG 1.5873
23 2QK4 ATP 1.66205
24 3DNT ATP 1.66205
25 1Y42 TYR 1.66205
26 5ENZ UDP 1.66205
27 4ZH7 FUC GAL NAG GAL FUC 1.66205
28 5GQX GLC GLC GLC GLC GLC GLC GLC 1.66205
29 4GCZ FMN 1.66205
30 5FXD H7Y 1.66205
31 2GJP MAL 1.66205
32 1V9A SAH 1.67364
33 6BMN PAP 1.69492
34 1GQG DCD 1.71429
35 1QY1 PRZ 1.72414
36 2I4O ATP 1.74672
37 5T96 79J 1.75439
38 5EXK MET 1.81269
39 1TZD ADP 1.81818
40 6BXO SAH 1.83486
41 1SU2 ATP 1.88679
42 2IF8 ADP 1.92837
43 1Q7E MET 1.93906
44 1VRP ADP 1.93906
45 1U6R ADP 1.93906
46 5EQY 5RA 1.93906
47 5C9P FUC 1.93906
48 1U6R IOM 1.93906
49 3OV6 MK0 1.93906
50 1VRP IOM 1.93906
51 3K5I ADP 1.93906
52 5JDA AMP 1.94986
53 4PYW ACE THR THR ALA ILE NH2 1.9802
54 3IO3 ADP 2.01149
55 5EJL C2E 2.01613
56 5O96 SAM 2.04082
57 3THR C2F 2.04778
58 3ZJX BOG 2.07612
59 2R00 OEG 2.08333
60 3SJK LYS PRO VAL LEU ARG THR ALA 2.10526
61 2RIF AMP 2.12766
62 5NE2 DGL 2.15827
63 5TDF ADP 2.16049
64 1X8X TYR 2.17391
65 5I35 ANP 2.21607
66 4GYI ADP 2.21607
67 1ELI PYC 2.21607
68 3TY5 ADP 2.21607
69 3NKS ACJ 2.21607
70 2YW2 ATP 2.21607
71 1GPM AMP 2.21607
72 5FPX GLY SER SER HIS HIS HIS HIS HIS 2.21607
73 4B0T ADP 2.21607
74 4K37 SAM 2.21607
75 4H1V GNP 2.21607
76 4K39 SAM 2.21607
77 3MF2 AMP 2.21607
78 6A5K SAM 2.21607
79 3ZDS HMQ 2.21607
80 2WME NAP 2.21607
81 2ZTG A5A 2.21607
82 4K38 SAM 2.21607
83 6BHQ NAG NAG FUL BMA MAN MAN NAG GAL 2.23214
84 4BG4 ADP 2.24719
85 1W8S FBP 2.28137
86 4DE2 DN3 2.28137
87 1P0Z FLC 2.29008
88 5HWV MBN 2.30769
89 2IRY DGT 2.31023
90 1E4E ADP 2.33236
91 1Q0R AKT 2.34899
92 3ACL 3F1 2.36486
93 6E8I PTR 2.36686
94 4ZGP ADP 2.38908
95 4OJ8 AKG 2.38908
96 1ZNY GDP 2.41546
97 3B6O TMP 2.42915
98 5D9G GLU ASN LEU TYR PHE GLN 2.43902
99 3VPB ADP 2.48227
100 3VPC ADP 2.48227
101 4MOB ADP 2.49307
102 3TII ANP 2.49307
103 4RD0 GDP 2.49307
104 2VPQ ANP 2.49307
105 5VZ0 ADP 2.49307
106 5GZ9 ANP 2.49307
107 2OJW ADP 2.49307
108 5OSW DIU 2.49307
109 4PU5 ANP 2.49307
110 1HFU NAG NDG 2.49307
111 4UWH JXM 2.49307
112 5UY8 AMZ 2.49307
113 2ZYI STE 2.49307
114 2X3J ATP 2.49307
115 6BLD DXJ 2.49307
116 3OKA GDD 2.49307
117 5FPE 3TR 2.49307
118 3OKP GDD 2.49307
119 5CGE 51F 2.52708
120 2BMB PMM 2.56881
121 4CSD MFU 2.57353
122 2I6A 5I5 2.6087
123 1GNY XYP XYP XYP XYP XYP 2.61438
124 1J3R 6PG 2.63158
125 6E2B PT7 2.63158
126 6CZI 38E 2.67857
127 2W5P CL8 2.68456
128 2G30 ALA ALA PHE 2.71318
129 2PUL ACP 2.77008
130 1I7L ATP 2.77008
131 3JU6 ANP 2.77008
132 2YBP 2HG 2.77008
133 2OS2 OGA 2.77008
134 1F52 ADP 2.77008
135 4CJN QNZ 2.77008
136 2GVJ DGB 2.77008
137 3P3Z P3Z 2.77008
138 4OE4 NAD 2.77008
139 2FN1 PYR 2.77008
140 4OCJ NDG 2.77008
141 2IW3 ADP 2.77008
142 3CXO 1N5 2.77008
143 3G5N PB2 2.77008
144 4DXD 9PC 2.77778
145 1S68 AMP 2.81124
146 1KDK DHT 2.82486
147 1NE6 SP1 2.82686
148 4JZ8 CIT 2.83912
149 4R38 RBF 2.85714
150 2QHV OC9 2.85714
151 4ZS4 ATP 2.9316
152 4DXG NDG FUC SIA GAL 2.94118
153 1JG3 VAL TYR PRO IAS HIS ALA 2.97872
154 2FT0 ACO 2.97872
155 2QBU SAH 3.01724
156 1CKM GTP 3.0303
157 1CKN GTP 3.0303
158 4OCV ANP 3.04709
159 1M0W ANP 3.04709
160 1YKD CMP 3.04709
161 4PAB THG 3.04709
162 5MW8 ATP 3.04709
163 2HGS ADP 3.04709
164 6C1S EFV 3.04709
165 2R2N KYN 3.04709
166 2YRX AMP 3.04709
167 4XJ6 GH3 3.04709
168 5YSN 5AD 3.04709
169 4KCT PYR 3.04709
170 3B1Q NOS 3.06748
171 3BY9 SIN 3.07692
172 2Z6C FMN 3.10078
173 3TUR DGL 3.13589
174 3TUR 6CL 3.13589
175 5L9B AKG 3.1746
176 3QPB URA 3.19149
177 2QGI UDP 3.22581
178 5JJU AMP 3.23529
179 2J9L ATP 3.24324
180 5A04 BGC 3.24484
181 4C5N ACP 3.26087
182 4S1D 41M 3.27103
183 3PDT ADP 3.27273
184 2IMG MLT 3.31126
185 4RW3 TDA 3.31126
186 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 3.31126
187 4OKD GLC GLC GLC 3.3241
188 3B6R ADP 3.3241
189 2IVD ACJ 3.3241
190 1EHI ADP 3.3241
191 1JQN DCO 3.3241
192 4NS3 NAD 3.3241
193 4FMS BDP 3.3241
194 1F6D UDP 3.3241
195 5NW7 9C2 3.3241
196 4LH7 1X8 3.40557
197 4WGF HX2 3.41463
198 1KZN CBN 3.41463
199 3A1C ACP 3.48432
200 1ZTH ADP 3.48837
201 1ZP9 ATP 3.48837
202 3RE4 TO1 3.48837
203 1SDW IYT 3.50318
204 3LF0 ATP 3.50877
205 1QKQ MAN 3.52113
206 4Z3E GAL NGA GLA BGC GAL 3.53535
207 3F4F UMP 3.59281
208 3OCP CMP 3.59712
209 5YK1 ANP 3.60111
210 2VQD AP2 3.60111
211 5MRH Q9Z 3.60111
212 4CC6 L5Y 3.60111
213 3JQ3 ADP 3.60111
214 5O9W AKG 3.60111
215 2Z49 AMG 3.60111
216 2Z48 A2G 3.60111
217 4XNV BUR 3.60111
218 3AB4 THR 3.60111
219 2Z48 NGA 3.60111
220 1BW9 NAD 3.65169
221 1BW9 PPY 3.65169
222 3WBD SIA SIA SIA SIA SIA SIA SIA 3.65854
223 1C1X HFA 3.66197
224 4IEN GDP 3.68098
225 1I82 BGC BGC 3.7037
226 5TZO 7V7 3.7234
227 5CPR 539 3.73134
228 1FWV SGA MAG FUC 3.73134
229 3UYW TAU 3.73832
230 2Y2B AH0 3.74332
231 2Q7D ANP 3.75723
232 5A4W QCT 3.77358
233 3E2M E2M 3.78378
234 3AIA SAM 3.79147
235 3BP1 GUN 3.7931
236 5F90 GLA GAL BGC 5VQ 3.84615
237 5F90 GLA GAL 3.84615
238 3A28 NAD 3.87597
239 4LRJ ANP 3.87812
240 2Z3U CRR 3.87812
241 1OFL NGK GCD 3.87812
242 5L2R MLA 3.87812
243 5FI4 5XV 3.87812
244 5TT6 ATP 3.87812
245 3QSB 743 3.87812
246 1CT9 AMP 3.87812
247 5DXT 5H5 3.87812
248 4OBW SAM 3.89105
249 3KYF 5GP 5GP 3.8961
250 5XEG AKG 3.8961
251 3T50 FMN 3.90625
252 5LX9 OLB 3.90879
253 1YXM ADE 3.9604
254 3QXV MTX 3.96825
255 2PS1 ORO 3.9823
256 4XBA GMP 4
257 1TLG GAL 4
258 3W0O HY0 4.01146
259 3W0O ADP 4.01146
260 1ZZ7 S0H 4.0404
261 2YPI PGA 4.04858
262 4LCN GNG 4.06091
263 3PN1 IVH 4.08805
264 2FR6 CTN 4.10959
265 1GSA ADP 4.11392
266 1XVB BHL 4.11765
267 1XVB BHL BHL 4.11765
268 1C3X 8IG 4.13534
269 4RF7 ARG 4.15512
270 4U98 ACP 4.15512
271 5KJW 53C 4.15512
272 1RYD GLC 4.15512
273 4KYS VIB 4.15512
274 3E7S AT2 4.15512
275 2H92 C5P 4.15512
276 3IWJ NAD 4.15512
277 5DQ8 FLF 4.15512
278 2ORO 228 4.15512
279 2EQA AMP 4.15512
280 1I1Q TRP 4.16667
281 4ZU5 THM 4.16667
282 5O3Q CMP 4.16667
283 4XDA RIB 4.20712
284 3NZ1 3NY 4.21456
285 3ETH ATP 4.22535
286 4G86 BNT 4.22535
287 5YYF PHQ GLN THR ALA ARG LYS NH2 FOA 4.25532
288 5FLJ QUE 4.30108
289 4XMF HSM 4.34783
290 2CBO TH2 4.34783
291 4NJH 2K8 4.34783
292 4NJH SAM 4.34783
293 1ONI BEZ 4.34783
294 4ARU TLA 4.43213
295 6E1Q CFA 4.43213
296 4UYW H1S 4.43213
297 3BEO UDP 4.43213
298 5V7I 8Z1 4.43213
299 2D3N GLC GLC GLC 4.43213
300 1T36 ADP 4.43213
301 3V4S ATP 4.43213
302 1RZM E4P 4.43787
303 3T4L ZEA 4.44444
304 4RT1 C2E 4.46429
305 3WG3 A2G GAL NAG FUC 4.49438
306 3ZXE PGZ 4.51128
307 4AZ3 S35 4.51613
308 2WKQ FMN 4.51807
309 5FUI APY 4.54545
310 2PR5 FMN 4.54545
311 5ZCT ANP 4.57516
312 5GLT BGC GAL NAG GAL 4.57746
313 1UYY BGC BGC