Receptor
PDB id Resolution Class Description Source Keywords
2ZOQ 2.39 Å EC: 2.7.11.24 STRUCTURAL DISSECTION OF HUMAN MITOGEN-ACTIVATED KINASE ERK1 HOMO SAPIENS SERINE/THREONINE KINASE ERK1 ACETYLATION ATP-BINDING CELL CYCLE HOST-VIRUS INTERACTION NUCLEOTIDE-BINDING PHOSPHOPROTEIN POLYMORPHISM SERINE/THREONINE-PROTEIN KINASE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF HUMAN MONO-PHOSPHORYLATED ERK1 AT TYR204 BIOCHEM.BIOPHYS.RES.COMMUN. V. 377 1123 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5ID A:382;
B:382;
 Valid;
Valid;
 none;
none;
 ic50 = 0.9 uM
392.15 C11 H13 I N4 O4 c1c(c...
NA A:381;
B:381;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
SO4 A:380;
B:380;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QTB 1.4 Å EC: 2.7.11.24 STRUCTURE OF HUMAN ERK1 IN COMPLEX WITH SCH772984 REVEALING INHIBITOR-INDUCED BINDING POCKET HOMO SAPIENS STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC TRANSFERASE KINASE MAPK SIGNALLING INHIBITOR ALLOSTERISTRUCTURAL GENOMICS CONSORTIUM (SGC) TRANSFERASE-TRANSFERAINHIBITOR COMPLEX
Ref.: A UNIQUE INHIBITOR BINDING SITE IN ERK1/2 IS ASSOCI SLOW BINDING KINETICS. NAT.CHEM.BIOL. V. 10 853 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4QTB Kd = 0.213 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
2 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
3 6GES - EWH C24 H26 Cl N7 O CN1CCN(CC1....
70% Homology Family (90)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 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 = 0.00539 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 = 0.000000064 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 = 0.233 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 < 0.00032 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 = 0.213 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 (232)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5R8X - SLY C13 H13 N O c1ccc(cc1)....
2 3GCV Kd = 74 nM SS6 C29 H30 N8 O Cc1cccc(c1....
3 3L8S Kd = 99 nM BFF C20 H24 Br F2 N5 O3 S c1c(cc(c(c....
4 6Y7Y - OFQ C11 H19 N O C1C2CC3CC1....
5 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
6 5N65 - 8OT C20 H18 N4 S c1ccc(cc1)....
7 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
8 5R9B - JGM C11 H15 N3 O3 CC(=O)N[C@....
9 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
10 5RA0 - JFS C14 H12 N2 O c1ccc2c(c1....
11 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
12 6M95 ic50 = 140 nM J8S C21 H25 N O2 S COc1cc(ccc....
13 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
14 5R9K - SR4 C11 H10 O3 c1ccc2c(c1....
15 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
16 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
17 5R9G - RGY C12 H17 N3 O2 Cc1c2c(on1....
18 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
19 6M9L ic50 = 29 nM J9G C19 H14 F2 N4 O c1ccc(cc1)....
20 6YCU - OKZ C13 H14 N2 O4 S CCCNS(=O)(....
21 1WBO ic50 > 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
22 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
23 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
24 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
25 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
26 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
27 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
28 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
29 6Y81 Kd = 25.1 uM OG5 C29 H35 N5 O5 S c1ccc(cc1)....
30 5R94 - SOV C12 H8 N2 O2 Cc1ccc(cc1....
31 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
32 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
33 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
34 5R99 - SU7 C15 H18 N2 O c1ccc(cc1)....
35 6YJC ic50 = 81.3 nM OSZ C32 H41 N7 O3 c1ccc(cc1)....
36 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
37 5RA2 - SV4 C11 H17 N3 Cc1cccnc1N....
38 5R90 - SNJ C15 H12 N2 O c1ccc(cc1)....
39 6Y6V - OE5 C32 H33 N7 O2 Cc1ccc(cc1....
40 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
41 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
42 5R8Y - SMV C5 H5 N S2 c1cc(sc1)C....
43 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
44 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
45 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
46 5R9H - SQV C10 H13 N O3 C[C@@H](c1....
47 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
48 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
49 5WJJ ic50 = 5.4 nM AQY C25 H19 F N6 O2 Cc1cc(ccc1....
50 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
51 6ZWP ic50 = 22.1 nM OE8 C34 H37 F N6 O3 c1ccc(cc1)....
52 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
53 5R91 - SNV C12 H19 N3 O c1ccc(c(c1....
54 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
55 6HWU ic50 = 54.7 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
56 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
57 1YQJ Ki = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
58 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
59 5R9I - SQY C15 H14 Br N O2 COC(=O)[C@....
60 4AA5 ic50 = 16 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
61 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
62 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
63 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
64 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
65 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
66 5R9T - 6T5 C13 H16 N4 O CC1=NNC(=O....
67 5R96 - SQ7 C9 H5 Cl N2 O2 c1cc(ccc1N....
68 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
69 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
70 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
71 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
72 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
73 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
74 3HV7 Kd ~ 12 nM 1AU C24 H25 N5 O CC(C)(C)c1....
75 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
76 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
77 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
78 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
79 5R9A - SQM C12 H12 N4 O2 Cn1c(c(cn1....
80 5R9S - A9B C11 H9 Cl N2 O2 c1cc(ccc1c....
81 5OMH - 9Y5 C16 H12 Cl N3 O2 S Cc1c2c(n(n....
82 5R8W - JND C8 H8 N2 O S CCc1cc2c(s....
83 5RA6 - SVM C15 H21 N3 S c1ccnc(c1)....
84 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
85 6OHD ic50 = 0.42 nM MKP C21 H21 N5 O3 Cc1ccc(cc1....
86 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
87 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
88 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
89 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
90 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
91 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
92 5R9Z - AYS C13 H11 Cl N2 O c1ccc(c(c1....
93 6HWT - GXH C31 H28 F N5 O3 S COc1ccc(c(....
94 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
95 5R8V - SLV C11 H15 N O2 CCCc1ccc(c....
96 5RA4 - SVG C14 H13 Cl N2 C/C(=NCc1c....
97 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
98 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
99 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
100 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
101 6Y80 - SB4 C18 H19 F N6 c1cc(ccc1c....
102 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
103 5OMG - 9Y8 C16 H12 F N3 O2 S CN1c2c([nH....
104 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
105 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
106 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
107 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
108 3HEC Kd = 34 uM STI C29 H31 N7 O Cc1ccc(cc1....
109 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
110 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
111 3MVM ic50 = 3.9 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
112 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
113 1W7H ic50 > 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
114 5R9X - NZ4 C13 H16 N2 O3 CC(=O)c1cc....
115 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
116 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
117 5R9M - A7K C13 H21 N2 O c1ccc(c(c1....
118 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
119 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
120 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
121 5RA3 - SVD C8 H16 N2 O2 CC(C)(C)[C....
122 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
123 5MOH - YTX C9 H10 O4 COc1cc(ccc....
124 6JWA ic50 = 10.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
125 6HNW ic50 = 200 nM CUE C15 H8 O5 c1cc2c(cc1....
126 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
127 7A49 ic50 = 3.26 uM QWN C5 H2 Br Cl N4 c1c2c(nc(c....
128 5OTL - AQT C25 H26 Cl N3 O CCc1ccccc1....
129 5ORK Kd = 234 uM A4T C13 H11 Cl F N c1ccc(c(c1....
130 7A4B ic50 = 2.56 uM QXW C5 H2 Br2 N4 c1c2c(nc(c....
131 6GDM - F3Z C33 H33 N9 O2 c1cnc(nc1)....
132 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
133 6QAQ - HVQ C5 H8 N S c1cscc1C[N....
134 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
135 5NHJ ic50 = 0.00539 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
136 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
137 6QAG - HUH C2 H3 N3 c1cnn[nH]1
138 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
139 6G93 ic50 = 11 nM EU2 C17 H17 Cl N4 O2 c1cc2c(cc1....
140 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
141 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
142 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
143 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
144 6GE0 ic50 = 2.1 nM EVQ C28 H30 Cl N5 O4 C[C@H](c1c....
145 6G9N ic50 = 3 nM ESN C29 H32 Cl N5 O4 Cc1cccc(c1....
146 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
147 6QAW - HVE C12 H18 N5 c1c[nH]c2c....
148 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
149 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
150 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
151 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
152 6OPH - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
153 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
154 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
155 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
156 6SLG Kd = 0.000000064 M LHZ C24 H24 F2 N8 O2 Cc1cnc(nc1....
157 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
158 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
159 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
160 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
161 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
162 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
163 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
164 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
165 6Q7S - IPH C6 H6 O c1ccc(cc1)....
166 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
167 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
168 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
169 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
170 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
171 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
172 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
173 6QAH - HVB C3 H9 N2 CCC(=[NH2+....
174 6QA3 - PZO C3 H4 N2 c1c[nH]nc1
175 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
176 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
177 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
178 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
179 6Q7K - 2AI C3 H5 N3 c1cnc([nH]....
180 4QTA Kd = 0.233 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
181 6RQ4 - KE8 C22 H27 N7 O2 S CC1(c2c(cc....
182 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
183 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
184 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
185 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
186 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
187 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
188 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
189 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
190 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
191 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
192 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
193 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
194 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
195 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
196 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
197 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
198 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
199 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
200 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
201 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
202 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
203 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
204 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
205 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
206 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
207 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
208 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
209 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
210 2O2U ic50 = 0.4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
211 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
212 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
213 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
214 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
215 6HMD - GDW C21 H24 N2 O2 CCN(CC)CCn....
216 6HMQ - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
217 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
218 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
219 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
220 3PWD Ki = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
221 4ZSL - 4QZ C17 H17 Cl N6 O C[C@@H](c1....
222 6K3L Kd = 60.1 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
223 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
224 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
225 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
226 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
227 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
228 4QTB Kd = 0.213 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
229 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
230 6GES - EWH C24 H26 Cl N7 O CN1CCN(CC1....
231 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
232 6XX7 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5ID; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 5ID 1 1
2 5I5 0.672414 0.861538
3 EKH 0.633333 0.969231
4 EKK 0.622951 0.969231
5 FTU 0.622951 0.969231
6 TO1 0.612903 0.909091
7 HO4 0.603175 0.909091
8 SGV 0.59375 0.923077
9 ADN 0.454545 0.923077
10 XYA 0.454545 0.923077
11 TBN 0.454545 0.9375
12 RAB 0.454545 0.923077
13 ZJB 0.447368 0.821918
14 AD3 0.402778 0.923077
Similar Ligands (3D)
Ligand no: 1; Ligand: 5ID; Similar ligands found: 294
No: Ligand Similarity coefficient
1 RPP 0.9865
2 7CI 0.9830
3 5N5 0.9772
4 NOS 0.9767
5 A 0.9711
6 1DA 0.9700
7 IMH 0.9683
8 UA2 0.9682
9 5AD 0.9679
10 A4D 0.9654
11 5FD 0.9637
12 MG7 0.9633
13 GMP 0.9608
14 Y3J 0.9601
15 9DI 0.9599
16 FMB 0.9597
17 NWW 0.9593
18 TAL 0.9593
19 FMC 0.9593
20 PRH 0.9592
21 HPR 0.9592
22 DBM 0.9570
23 8OX 0.9548
24 2FA 0.9533
25 6CR 0.9530
26 MTP 0.9529
27 6MD 0.9528
28 5CD 0.9525
29 MTA 0.9518
30 MDR 0.9514
31 3D1 0.9507
32 IMG 0.9504
33 4UO 0.9499
34 3BH 0.9499
35 CFE 0.9473
36 NOC 0.9452
37 ARJ 0.9452
38 GNG 0.9451
39 MZR 0.9445
40 FM2 0.9444
41 CL9 0.9442
42 3AD 0.9429
43 FM1 0.9426
44 5F1 0.9420
45 26A 0.9392
46 NWQ 0.9389
47 PUR 0.9382
48 SNI 0.9380
49 3DT 0.9377
50 5NB 0.9372
51 MTH 0.9362
52 F01 0.9356
53 5UD 0.9351
54 MTM 0.9338
55 7D7 0.9295
56 2FD 0.9269
57 DCF 0.9267
58 THM 0.9264
59 CTN 0.9243
60 CC5 0.9224
61 13A 0.9211
62 NNR 0.9203
63 RFZ 0.9201
64 URI 0.9187
65 8HG 0.9153
66 0DN 0.9133
67 ZAS 0.9129
68 AFX 0.9128
69 XDN XYP 0.9121
70 XYP XDN 0.9121
71 SCT 0.9118
72 3L1 0.9114
73 NEC 0.9108
74 5MD 0.9102
75 UX0 0.9097
76 MCY 0.9094
77 MCF 0.9076
78 NIR 0.9070
79 CTD 0.9058
80 CDY 0.9054
81 TYU 0.9032
82 H7S 0.9025
83 B86 0.9022
84 I5A 0.9019
85 RBV 0.9008
86 TMC 0.9006
87 5BT 0.9004
88 TIA 0.9000
89 5AE 0.9000
90 8DA 0.8999
91 92O 0.8998
92 DCZ 0.8989
93 DXK 0.8976
94 DUR 0.8973
95 SA0 0.8972
96 XIF XYP 0.8968
97 XYP XIF 0.8968
98 3DH 0.8964
99 ID2 0.8961
100 RVD 0.8961
101 XYP AHR 0.8958
102 URD 0.8952
103 AHU 0.8939
104 KF5 0.8939
105 UUA 0.8934
106 ZYV 0.8922
107 XYP XYS 0.8919
108 QQX 0.8916
109 5JT 0.8915
110 EXX 0.8907
111 GPK 0.8907
112 GEO 0.8907
113 SP1 0.8903
114 AVX 0.8899
115 NEO 0.8898
116 QQY 0.8886
117 CMP 0.8885
118 ACK 0.8883
119 9UL 0.8880
120 EZN 0.8879
121 DBS 0.8879
122 GA2 0.8878
123 RP1 0.8877
124 LLT 0.8876
125 0GA 0.8871
126 Z16 0.8867
127 Z15 0.8864
128 PE2 0.8862
129 ZEB 0.8856
130 2TU 0.8854
131 3AK 0.8852
132 XIL 0.8850
133 6GR 0.8849
134 XDL XYP 0.8846
135 NQ7 0.8845
136 EXL 0.8844
137 C2M 0.8844
138 Z57 0.8842
139 CZ0 0.8839
140 XTS 0.8837
141 9CE 0.8832
142 XYS XYS 0.8832
143 DBQ 0.8831
144 AOC 0.8828
145 F40 0.8823
146 MBY 0.8823
147 TOP 0.8821
148 AMP 0.8815
149 Z8B 0.8814
150 ACE TRP 0.8813
151 GPU 0.8806
152 Q9G 0.8805
153 CTE 0.8803
154 5E4 0.8803
155 BGC GLC 0.8800
156 XYP XYP 0.8797
157 TRP 0.8792
158 THU 0.8792
159 BBY 0.8789
160 P2L 0.8786
161 JRO 0.8785
162 6J3 0.8781
163 5P7 0.8777
164 ZIQ 0.8774
165 SGP 0.8773
166 LM7 0.8773
167 1Q4 0.8771
168 H4B 0.8766
169 B2L 0.8763
170 3RP 0.8762
171 JF8 0.8762
172 AR3 0.8762
173 4P8 0.8762
174 A4V 0.8762
175 C0H 0.8759
176 5P3 0.8756
177 BVD 0.8754
178 XYS XYP 0.8753
179 22L 0.8751
180 4GU 0.8743
181 IMQ 0.8740
182 HBI 0.8739
183 3Y7 0.8734
184 DDU 0.8733
185 DTE 0.8733
186 M02 0.8731
187 N5O 0.8729
188 2GD 0.8726
189 KL2 0.8725
190 MPU 0.8723
191 DNQ 0.8721
192 1FL 0.8716
193 BIO 0.8712
194 145 0.8712
195 2L2 0.8711
196 CNI 0.8711
197 ID8 0.8705
198 4K2 0.8704
199 7L4 0.8699
200 A3N 0.8694
201 2QU 0.8693
202 JMQ 0.8690
203 6SW 0.8688
204 43S 0.8688
205 6J9 0.8684
206 17C 0.8683
207 CQW 0.8683
208 WCU 0.8682
209 H2B 0.8680
210 2L1 0.8679
211 EAT 0.8677
212 D1M 0.8676
213 LVY 0.8676
214 DTR 0.8676
215 X29 0.8674
216 NXB 0.8669
217 1SF 0.8669
218 AGV 0.8667
219 7D1 MAN 0.8665
220 4AB 0.8662
221 38B 0.8659
222 CX5 0.8659
223 ERJ 0.8658
224 RVC 0.8650
225 MXD 0.8650
226 7CH 0.8650
227 BRD 0.8648
228 DHZ 0.8645
229 3WO 0.8643
230 3WN 0.8643
231 MAN IFM 0.8641
232 092 0.8637
233 WOE 0.8637
234 BGC BGC 0.8637
235 LJ4 0.8637
236 27M 0.8636
237 S1D 0.8636
238 X2M 0.8632
239 EAJ 0.8632
240 WV7 0.8632
241 5NN 0.8632
242 GAL FUC 0.8629
243 JSX 0.8628
244 KP2 0.8627
245 6PB 0.8626
246 581 0.8624
247 64I 0.8623
248 W29 0.8619
249 NEU 0.8618
250 AC2 0.8617
251 AOJ 0.8616
252 RVB 0.8615
253 NIY 0.8613
254 5E5 0.8609
255 C0Y 0.8609
256 0SY 0.8609
257 5BX 0.8600
258 0OK 0.8600
259 HRM 0.8592
260 IMV 0.8592
261 6ZW 0.8591
262 1KN 0.8587
263 BGC GAL 0.8584
264 3GX 0.8577
265 LU2 0.8572
266 GLC IFM 0.8572
267 3AM 0.8571
268 HVE 0.8570
269 2GQ 0.8569
270 VCE 0.8566
271 RB1 0.8565
272 88R 0.8562
273 IMP 0.8561
274 P4L 0.8559
275 75G 0.8558
276 9E3 0.8556
277 WS6 0.8552
278 EF2 0.8550
279 BGC BMA 0.8547
280 BDJ 0.8547
281 3QI 0.8547
282 GLC BGC 0.8545
283 OVE 0.8541
284 B1T 0.8539
285 Y70 0.8535
286 2QV 0.8534
287 4E5 0.8534
288 MFR 0.8529
289 LJ3 0.8525
290 DIH 0.8525
291 5GP 0.8524
292 38E 0.8523
293 QME 0.8520
294 BMA BMA 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QTB; Ligand: 38Z; Similar sites found with APoc: 17
This union binding pocket(no: 1) in the query (biounit: 4qtb.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5LVP ATP 29.582
2 3RWP ABQ 29.9035
3 3RWP ABQ 29.9035
4 6QF4 ADP 30.581
5 1JPA ANP 32.0513
6 5LPB ADP 32.0946
7 6F3G CJN 33.2203
8 3SRV S19 34.657
9 1BYG STU 34.8921
10 6FYL 3NG 41.3158
11 6FYV 3NG 42.1365
12 1U5R ATP 43.1034
13 4IJP 1EH 44.4134
14 5JZJ AN2 46.1279
15 2VN9 GVD 46.8439
16 4NST ADP 47.2934
17 4NST ADP 47.2934
Pocket No.: 2; Query (leader) PDB : 4QTB; Ligand: 38Z; Similar sites found with APoc: 40
This union binding pocket(no: 2) in the query (biounit: 4qtb.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6JKM ADP 20.2346
2 5LPZ ADP 28.9157
3 5WNL STU 29.2398
4 5WNL STU 29.2398
5 5DBX ANP 30.7927
6 6VRF ADP 31.1037
7 1JPA ANP 32.0513
8 1JPA ANP 32.0513
9 5LPB ADP 32.0946
10 3PLS ANP 32.8859
11 6F3G CJN 33.2203
12 6F3G CJN 33.2203
13 1IR3 ANP 34.3137
14 3SRV S19 34.657
15 3SRV S19 34.657
16 3DAK ANP 35.1724
17 2WU6 DKI 38.4211
18 3HMO STU 39.4737
19 3HMO STU 39.4737
20 3BU5 ATP 40
21 1PHK ATP 41.2752
22 6FYL 3NG 41.3158
23 5X8I SQZ 41.9075
24 6FYV 3NG 42.1365
25 5Y86 HRM 42.3684
26 1U5R ATP 43.1034
27 1U5R ATP 43.1034
28 2V7O DRN 43.1548
29 4IJP 1EH 44.4134
30 4IJP 1EH 44.4134
31 5L8L ADP 44.9123
32 5JZJ AN2 46.1279
33 2VN9 GVD 46.8439
34 2VN9 GVD 46.8439
35 4NST ADP 47.2934
36 4NST ADP 47.2934
37 4WNP 3RJ 47.7352
38 4WNP 3RJ 47.7352
39 5EFQ ADP 48.415
40 5EFQ ADP 48.415
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