Receptor
PDB id Resolution Class Description Source Keywords
3GC8 2.4 Å EC: 2.7.11.24 THE STRUCTURE OF P38BETA C162S IN COMPLEX WITH A DIHYDROQUIN HOMO SAPIENS SERINE/THRONINE KINASE DRUG DESIGN SELECTIVITY ATP-BINDINKINASE NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINKINASE TRANSFERASE
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF MAP KINASE P38BE DIFFERENT FEATURES OF THE ATP-BINDING SITE IN P38BE COMPARED WITH P38ALPHA. ACTA CRYSTALLOGR.,SECT.D V. 65 777 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B45 A:365;
B:365;
Valid;
Valid;
none;
none;
submit data
546.891 C28 H27 Cl3 F N3 O CC(C)...
NA A:601;
B:603;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
NI B:602;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GC8 2.4 Å EC: 2.7.11.24 THE STRUCTURE OF P38BETA C162S IN COMPLEX WITH A DIHYDROQUIN HOMO SAPIENS SERINE/THRONINE KINASE DRUG DESIGN SELECTIVITY ATP-BINDINKINASE NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINKINASE TRANSFERASE
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF MAP KINASE P38BE DIFFERENT FEATURES OF THE ATP-BINDING SITE IN P38BE COMPARED WITH P38ALPHA. ACTA CRYSTALLOGR.,SECT.D V. 65 777 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
2 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
70% Homology Family (155)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3GCV Kd = 74 nM SS6 C29 H30 N8 O Cc1cccc(c1....
2 3L8S Kd = 99 nM BFF C20 H24 Br F2 N5 O3 S c1c(cc(c(c....
3 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
4 5N65 - 8OT C20 H18 N4 S c1ccc(cc1)....
5 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
6 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
7 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
8 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
9 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
10 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
11 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
12 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
13 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
14 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
15 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
16 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
17 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
18 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
19 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
20 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
21 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
22 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
23 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
24 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
25 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
26 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
27 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
28 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
29 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
30 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
31 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
32 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
33 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
34 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
35 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
36 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
37 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
38 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
39 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
40 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
41 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
42 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
43 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
44 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
45 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
46 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
47 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
48 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
49 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
50 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
51 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
52 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
53 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
54 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
55 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
56 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
57 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
58 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
59 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
60 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
61 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
62 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
63 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
64 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
65 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
66 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
67 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
68 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
69 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
70 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
71 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
72 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
73 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
74 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
75 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
76 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
77 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
78 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
79 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
80 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
81 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
82 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
83 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
84 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
85 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
86 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
87 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
88 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
89 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
90 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
91 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
92 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
93 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
94 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
95 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
96 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
97 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
98 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
99 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
100 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
101 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
102 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
103 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
104 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
105 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COC1=NC2=N....
106 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
107 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
108 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
109 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
110 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
111 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
112 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
113 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
114 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
115 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
116 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
117 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
118 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
119 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
120 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
121 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
122 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
123 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
124 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
125 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
126 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
127 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
128 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
129 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
130 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
131 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
132 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
133 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
134 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
135 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
136 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
137 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
138 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
139 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
140 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
141 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
142 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
143 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
144 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
145 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
146 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
147 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
148 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
149 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
150 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
151 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
152 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
153 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
154 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
155 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (257)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3GCV Kd = 74 nM SS6 C29 H30 N8 O Cc1cccc(c1....
2 3L8S Kd = 99 nM BFF C20 H24 Br F2 N5 O3 S c1c(cc(c(c....
3 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
4 5N65 - 8OT C20 H18 N4 S c1ccc(cc1)....
5 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
6 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
7 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
8 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
9 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
10 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
11 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
12 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
13 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
14 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
15 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
16 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
17 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
18 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
19 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
20 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
21 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
22 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
23 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
24 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
25 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
26 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
27 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
28 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
29 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
30 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
31 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
32 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
33 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
34 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
35 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
36 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
37 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
38 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
39 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
40 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
41 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
42 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
43 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
44 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
45 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
46 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
47 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
48 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
49 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
50 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
51 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
52 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
53 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
54 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
55 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
56 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
57 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
58 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
59 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
60 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
61 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
62 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
63 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
64 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
65 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
66 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
67 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
68 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
69 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
70 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
71 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
72 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
73 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
74 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
75 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
76 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
77 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
78 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
79 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
80 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
81 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
82 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
83 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
84 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
85 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
86 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
87 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
88 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
89 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
90 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
91 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
92 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
93 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
94 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
95 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
96 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
97 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
98 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
99 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
100 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
101 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
102 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
103 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
104 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
105 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COC1=NC2=N....
106 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
107 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
108 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
109 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
110 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
111 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
112 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
113 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
114 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
115 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
116 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
117 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
118 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
119 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
120 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
121 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
122 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
123 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
124 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
125 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
126 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
127 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
128 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
129 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
130 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
131 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
132 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
133 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
134 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
135 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
136 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
137 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
138 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
139 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
140 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
141 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
142 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
143 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
144 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
145 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
146 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
147 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
148 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
149 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
150 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
151 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
152 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
153 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
154 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
155 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
156 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
157 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
158 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
159 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
160 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
161 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
162 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
163 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
164 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
165 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
166 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
167 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
168 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
169 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
170 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
171 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
172 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
173 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
174 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
175 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
176 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
177 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
178 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
179 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
180 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
181 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
182 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
183 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
184 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
185 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
186 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
187 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
188 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
189 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
190 4ZSL - 4QZ C17 H17 Cl N6 O C[C@@H](c1....
191 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
192 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
193 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
194 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
195 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
196 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
197 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
198 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
199 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
200 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
201 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
202 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
203 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
204 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
205 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
206 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
207 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
208 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
209 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
210 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
211 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
212 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
213 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
214 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
215 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
216 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
217 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
218 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
219 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
220 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
221 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
222 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
223 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
224 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
225 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
226 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
227 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
228 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
229 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
230 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
231 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
232 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
233 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
234 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
235 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
236 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
237 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
238 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
239 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
240 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
241 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
242 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
243 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
244 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
245 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
246 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
247 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
248 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
249 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
250 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
251 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
252 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
253 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
254 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
255 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
256 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
257 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B45; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B45 1 1
2 DQO 0.471154 0.852459
3 358 0.424528 0.770492
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GC8; Ligand: B45; Similar sites found: 331
This union binding pocket(no: 1) in the query (biounit: 3gc8.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ANW O92 0.0006594 0.45538 1.62162
2 3ORQ ADP 0.003946 0.41113 1.62162
3 3ZJX BOG 0.003957 0.44945 1.7301
4 3VPC ADP 0.0004 0.44924 1.77305
5 2PUL ACP 0.000005684 0.49571 1.89189
6 1IA9 ANP 0.0001622 0.47489 2.14286
7 2C5A NAD 0.03175 0.40006 2.16216
8 2C5A GDC 0.03175 0.40006 2.16216
9 5I35 ANP 0.000003953 0.5036 2.43243
10 1PK8 ATP 0.0002406 0.46439 2.43243
11 1W2D 4IP 0.006814 0.40717 2.64151
12 4OUC 5ID 0.00002507 0.46973 2.80112
13 1AUX AGS 0.0001075 0.455 2.89389
14 4ZS4 ATP 0.0002862 0.44342 2.9316
15 5IQD GNP 0.003641 0.42793 2.95082
16 5IQD RIO 0.003863 0.42793 2.95082
17 2PYW ADP 0.00007026 0.47449 2.97297
18 2VQD AP2 0.001278 0.42422 2.97297
19 2V58 LZJ 0.002533 0.44249 3.24324
20 3WO0 ALA 0.004308 0.42582 3.24324
21 5VZ0 ADP 0.001532 0.40738 3.24324
22 3PDT ADP 0.0005064 0.41675 3.27273
23 3UDZ ADP 0.0004799 0.43534 3.44828
24 3OCP CMP 0.01768 0.40331 3.59712
25 2WA4 069 0.01186 0.4078 3.72493
26 4AXD ANP 0.001743 0.4433 3.72807
27 4OCJ NDG 0.0008452 0.45727 3.78378
28 1IOW PHY 0.005078 0.41919 3.92157
29 1IOW ADP 0.005078 0.41919 3.92157
30 3W0O HY0 0.0002139 0.47354 4.01146
31 3W0O ADP 0.0002139 0.47354 4.01146
32 3VOT ADP 0.0002778 0.41612 4.05405
33 2IF8 ADP 0.0003091 0.40307 4.05405
34 1EWF PC1 0.01813 0.40091 4.05405
35 1GSA ADP 0.001007 0.43444 4.11392
36 5MW8 ATP 0.0008184 0.43821 4.32432
37 2OVD DAO 0.03134 0.40121 4.3956
38 4O4F ATP 0.002881 0.41867 4.43548
39 4O4F IHP 0.00314 0.41867 4.43548
40 5W2I ADP 0.002051 0.42324 4.66926
41 5W2I I3P 0.002051 0.42324 4.66926
42 5CG1 NAD BBN 0.02887 0.40403 4.91803
43 2Z9I GLY ALA THR VAL 0.02334 0.40937 4.93827
44 5U98 1KX 0.02722 0.40524 5.05415
45 1DZK PRZ 0.01167 0.40433 5.13514
46 5GZ9 ANP 0.000003308 0.53856 5.2459
47 4LRJ ANP 0.0007463 0.42046 5.32544
48 5IXG OTP 0.01027 0.41668 5.32544
49 3VPB ADP 0.0001999 0.44064 5.35714
50 3Q60 ATP 0.0002688 0.43702 5.40541
51 1ZP9 ATP 0.00004022 0.45752 5.42636
52 1ZTH ADP 0.00001704 0.4546 5.42636
53 3RE4 TO1 0.00005401 0.43904 5.42636
54 1I7L ATP 0.0006769 0.44355 5.50162
55 5K2M ADP 0.001827 0.42536 5.66038
56 4CYI ATP 0.0001202 0.46525 5.67568
57 4AZW ATP 0.003017 0.40895 5.67568
58 5TDF ADP 0.003226 0.40742 5.67568
59 2Q8C AKG 0.0334 0.40088 5.68182
60 5LIA 6XN 0.03337 0.40529 5.94595
61 2ZHL NAG GAL GAL NAG 0.003487 0.43315 6.08108
62 3OPT AKG 0.004449 0.44591 6.16622
63 3SHR CMP 0.01051 0.41437 6.35452
64 3VPD ANP 0.0005762 0.44263 6.48649
65 3WVR AMP 0.001444 0.40468 6.71141
66 3TDV GDP 0.002726 0.40002 6.86275
67 4WW7 AMP 0.00003523 0.49322 6.95187
68 5LXT ACP 0.002308 0.41932 6.99301
69 4OAV ACP 0.0000007842 0.52834 7.02703
70 4O1P ANP 0.000001772 0.52367 7.02703
71 3I0O ADP 0.0003766 0.41185 7.02703
72 4BQY FNT 0.003924 0.41123 7.14286
73 4XYM A12 0.002237 0.40927 7.2973
74 2IO8 ADP 0.005955 0.40369 7.83784
75 3TM0 ANP 0.0002727 0.40382 7.98479
76 2BKK ADP 0.00003288 0.45615 8.28402
77 1TQP ATP 0.0004525 0.45092 8.51064
78 2VPQ ANP 0.0008934 0.43662 8.91892
79 3B6R ADP 0.01081 0.40227 8.91892
80 5VNF VAL THR SER VAL VAL 0.00007959 0.4232 9.45946
81 3HAV ATP 0.00315 0.41861 9.699
82 4GYI ADP 0.00001428 0.54666 10
83 4R78 AMP 0.00006098 0.43776 10.0324
84 5M06 ADP 0.0001207 0.43848 10.5072
85 5C03 AGS 0.00001805 0.48524 11.1111
86 4DFU QUE 0.006886 0.43281 11.1801
87 5C4L 4XR 0.002423 0.42938 11.215
88 4C5N ACP 0.0008736 0.45145 11.2319
89 4C5N PXL 0.003742 0.42503 11.2319
90 5IGI ZIT 0.01073 0.40817 11.2957
91 5IGI GMP 0.01015 0.40817 11.2957
92 4WOV 3SM 0.00003615 0.45577 11.9874
93 3OQJ 3CX 0.0234 0.40538 12.0623
94 3AD8 FAD 0.03345 0.40581 12.1212
95 3AD8 PYC 0.03345 0.40581 12.1212
96 3LQV ADE 0.02031 0.40526 12.1739
97 4KU7 PCG 0.01279 0.40623 12.4183
98 4OCV ANP 0.0006191 0.43337 12.4324
99 5USZ SKE 0.000007234 0.53315 13.4948
100 4U98 ACP 0.002215 0.40235 14.0541
101 4Q5H ANP 0.001205 0.44122 14.9425
102 4FL3 ANP 0.00001155 0.51341 15.4054
103 3KMW ATP 0.00008252 0.45547 15.4982
104 4I94 ANP 0.00001217 0.48648 16
105 3UIM ANP 0.0000002599 0.55686 16.2577
106 5CKW ANP 0.00001351 0.46178 16.4865
107 5DMZ ADP 0.000026 0.48089 18.3562
108 4B1V LAB 0.02039 0.40026 18.75
109 4OTH DRN 0.000003523 0.5349 19.3548
110 4XH0 ADP 0.0000009388 0.63718 20.5405
111 4L9I 8PR 0.0003909 0.4338 20.5405
112 2PZI AXX 0.0002592 0.48683 21.3514
113 5VC5 96M 0.0000000723 0.61878 21.4533
114 2CSN CKI 0.0000003065 0.58955 23.2323
115 4IX4 ADP 0.000005347 0.52122 23.4286
116 5W4W 9WG 0.00000007303 0.62559 24.1692
117 4KBA 1QM 0.0000002427 0.59626 24.1692
118 4Y0X ADP 0.00004535 0.45945 24.3243
119 4P5Z Q7M 0.0000001077 0.63027 25.7618
120 5T8O 76Z 0.0000003443 0.58384 26.0745
121 4BKJ STI 0.000001674 0.55583 26.3492
122 5UKL SIX 0.0002555 0.46687 27.027
123 3PVW QRX 0.0009097 0.41308 27.027
124 2OO8 RAJ 0.00001924 0.50417 27.4448
125 4Y8D 49J 0.00000005973 0.58155 27.6471
126 3PP0 03Q 0.000000005756 0.60074 27.8107
127 1OPK P16 0.0000002142 0.60531 28.1081
128 3V8S 0HD 0.00001388 0.48023 28.1081
129 4CLI 5P8 0.000005017 0.56355 28.1346
130 2R5T ANP 0.000009868 0.51625 28.4182
131 5HCY 60D 0.00000001548 0.6769 28.7009
132 5JFS 6K0 0.0000007678 0.59569 28.8961
133 5LPZ ADP 0.00000004062 0.58757 28.9157
134 4E93 GUI 0.000002178 0.56351 28.9189
135 4UAL 3FV 0.0000004301 0.54816 28.9189
136 3LXN MI1 0.000001752 0.54023 28.9308
137 4IDT T28 0.0000004194 0.53967 28.9326
138 4Y93 746 0.00004921 0.49361 29.1892
139 5LI1 ANP 0.000003371 0.5357 29.3785
140 5UIU 8CG 0.00000753 0.53634 29.4118
141 4FF8 14S 0.0002674 0.4206 29.4118
142 3C1X CKK 0.00003123 0.4954 29.4595
143 5MJA 7O3 0.00000001661 0.58064 29.5082
144 1XJD STU 0.0000002707 0.56471 29.5652
145 4YMJ 4EJ 0.0000004932 0.4721 29.6053
146 4BTK DTQ 0.0000008498 0.53855 29.6736
147 5LI9 ACP 0.0002014 0.47081 29.7143
148 4F9C 0SX 0.000001543 0.52069 29.9169
149 4E1Z 0MX 0.00003542 0.49539 30.2405
150 3H9R TAK 0.000003435 0.47562 30.303
151 4GJ3 0XP 0.0000001251 0.61545 30.4636
152 5U6C 7YS 0.00000112 0.55565 30.4762
153 5HVJ ANP 0.00002243 0.4231 30.4762
154 4N70 2HX 0.000001058 0.59972 30.4878
155 3GNI ATP 0.000000403 0.58093 30.5405
156 3TKI S25 0.000003649 0.58008 30.6502
157 2HY0 306 0.00001686 0.46527 30.7453
158 1JPA ANP 0.0000000247 0.41088 30.7692
159 2XVD AS6 0.00000009577 0.61594 30.7947
160 5HES 032 0.00000005342 0.61072 30.9446
161 3MVH WFE 0.000003255 0.55208 30.9942
162 3DLS ADP 0.0000004904 0.5302 31.0448
163 5NKB 8ZT 0.00000005184 0.47064 31.0458
164 4X7Q 3YR 0.000001231 0.5325 31.0897
165 4AT3 LTI 0.00001314 0.5259 31.1037
166 3ORK AGS 0.0002296 0.46526 31.1897
167 4OH4 ANP 0.0000001238 0.56967 31.2312
168 3SLS ANP 0.000008381 0.51921 31.25
169 2F2U M77 0.000002276 0.59294 31.3514
170 3VRY B43 0.0000002176 0.55218 31.3514
171 3M2W L8I 0.0000005409 0.52074 31.4381
172 3EKK GS2 0.000001304 0.58047 31.5961
173 4Y85 499 0.00002253 0.47806 31.6265
174 3BU5 ATP 0.00000144 0.52832 31.6993
175 2QLU ADE 0.000003539 0.6069 31.8471
176 3CY2 MB9 0.000002052 0.54725 31.8471
177 4QMN DB8 0.0000002142 0.61333 31.9355
178 3TXO 07U 0.000006094 0.4917 32.0113
179 5LPB ADP 0.000000206 0.5187 32.0946
180 3NW7 LGV 0.00002508 0.53452 32.2476
181 2WQN ADP 0.00006416 0.51565 32.2581
182 4NFN 2KC 0.0000004127 0.54257 32.3625
183 3KRL KRL 0.000006786 0.52303 32.5373
184 2H8H H8H 0.00000001594 0.60343 32.7027
185 4WNK 453 0.00001001 0.531 32.7027
186 4EWH T77 0.00000008104 0.61665 32.7273
187 1K3A ACP 0.000004595 0.48447 33.1104
188 5HX8 66P 0.000003168 0.54634 33.1126
189 3E8N ATP 0.0000004296 0.61325 33.1378
190 3E8N VRA 0.0000004296 0.61325 33.1378
191 3FHR P4O 0.000006514 0.53554 33.3333
192 4WB7 ATP 0.000008815 0.54214 33.5135
193 3PLS ANP 0.0000007336 0.53057 33.557
194 2Y6O 1N1 0.00000005019 0.61185 33.677
195 4YZN 4K5 0.0000001833 0.59123 33.7979
196 3KRR DQX 0.0000003131 0.64008 33.8983
197 4G17 0VN 0.000004083 0.48983 33.9394
198 3SXS PP2 0.00000006581 0.61441 33.9552
199 4U44 3D9 0.00000367 0.51292 34.0361
200 3LXK MI1 0.000003396 0.54721 34.2508
201 5VCV 1N1 0.000000005289 0.65886 34.4051
202 4K33 ACP 0.00001217 0.49994 34.4615
203 5KO1 6UY 0.0000008887 0.52768 34.629
204 4C2W ANP 0.00002625 0.45215 34.767
205 3AQV TAK 0.0004883 0.43242 34.7826
206 5EOB 5QQ 0.000002721 0.58714 34.7962
207 4ASE AV9 0.000000231 0.59718 34.8442
208 1Y57 MPZ 0.000002975 0.54049 34.8649
209 3SRV S19 0.0000001063 0.5616 35.0181
210 2X2M X2M 0.0000002577 0.58224 35.0318
211 4EUU BX7 0.000009924 0.52521 35.1097
212 5N87 N66 0.0000000591 0.63799 35.1351
213 3GQI ACP 0.000007577 0.50022 35.2761
214 3HMO STU 0.0000001922 0.6179 35.4054
215 4D2S DYK 0.0000003295 0.52361 35.4054
216 5EYK 5U5 0.000002962 0.54975 35.5072
217 4F4P 0SB 0.0000001511 0.65028 35.5311
218 4FG8 ATP 0.00003464 0.48828 35.5556
219 2PVF ACP 0.000003973 0.50458 35.6287
220 3VHE 42Q 0.0000001444 0.61055 35.6546
221 4JR7 GNP 0.0000009777 0.53563 35.6757
222 4DC2 ADE 0.0000009751 0.4536 35.7143
223 5JKG 6LF 0.0000009718 0.58783 36.0129
224 4YZC STU 0.00000004126 0.64685 36.2162
225 2QCS ANP 0.000006413 0.53329 36.2857
226 4M69 ANP 0.000003425 0.52907 36.3958
227 4RFM 3P6 0.00005474 0.52145 36.4662
228 5G1X ADP 0.0000142 0.48472 36.4912
229 5L8L ADP 0.00002683 0.45487 36.4912
230 1RE8 BD2 0.000009323 0.55404 36.5714
231 3FHI ANP 0.000003672 0.54361 36.5714
232 3IDB ANP 0.000003202 0.53915 36.5714
233 1VJY 460 0.000000002152 0.69448 36.6337
234 5CEO 50D 0.00001288 0.49144 36.6667
235 4ITH RCM 0.001182 0.42962 36.7347
236 5LXM ADP 0.00001084 0.4881 36.7491
237 4C2V YJA 0.00000346 0.55094 36.8421
238 4L3L 5FI 0.000008371 0.53436 36.8421
239 5UR1 YY9 0.000001718 0.58309 36.9775
240 3C0G 3AM 0.00003139 0.45577 37.037
241 2Z7R STU 0.000000091 0.60108 37.0717
242 5TA6 79D 0.000002076 0.55635 37.1508
243 5TO8 7FM 0.00000751 0.54992 37.234
244 2RIO ADP 0.000001524 0.52053 37.2973
245 3HZT J60 0.00001252 0.46123 37.2973
246 4BFM ANP 0.000003044 0.53074 37.4251
247 5FBN 5WF 0.000002046 0.56836 37.6384
248 1U5R ATP 0.000003305 0.50447 37.6437
249 3RI1 3RH 0.000001485 0.56036 37.6997
250 1ZY5 ANP 0.00006208 0.45963 37.9538
251 5AX9 4KT 0.0000003085 0.55352 37.987
252 4TWP AXI 0.00000006303 0.65099 38.0074
253 4NW6 2NS 0.00000006156 0.63101 38.0805
254 3KN5 ANP 0.0000004946 0.52136 38.1538
255 2OFV 242 0.000000008014 0.67625 38.2671
256 3IGO ANP 0.0000004502 0.57214 38.3784
257 2V7O DRN 0.0000003249 0.50646 38.3929
258 5IH9 6BF 0.00000001533 0.66383 38.5075
259 2WU6 DKI 0.0000004052 0.57679 38.6486
260 1U59 STU 0.0000005787 0.54486 38.676
261 4XLI 1N1 0.000000008464 0.60134 38.806
262 3ALN ANP 0.000001442 0.54393 38.8379
263 3SXF BK5 0.000001566 0.57346 38.9189
264 4AG8 AXI 0.0000003307 0.47688 38.924
265 4WNP 3RJ 0.00000001439 0.57149 39.0244
266 4U0I 0LI 0.0000002578 0.60182 39.0476
267 2WEL K88 0.0000187 0.43359 39.1437
268 4I6H 1C8 0.00002856 0.51336 39.2857
269 3FC2 IBI 0.001408 0.47019 39.7015
270 4A4X JUP 0.000002325 0.55206 39.7849
271 2YAB AMP 0.000049 0.47627 39.8892
272 1PHK ATP 0.0000001755 0.57208 39.9329
273 1Q8Y ADP 0.0000007288 0.5555 40
274 1Q8Y ADE 0.000008953 0.45544 40
275 4BHN BH9 0.0000008741 0.55232 40.1198
276 4JDI ANP 0.00005112 0.48075 40.1734
277 5DBX ANP 0.00001199 0.46687 40.2439
278 5EW9 5VC 0.00006441 0.553 40.5904
279 4USF 6UI 0.000001024 0.56244 40.7895
280 2VZ6 FEF 0.00002278 0.53702 40.8946
281 4CRL C1I 0.0000001101 0.6221 41.0811
282 5X8I SQZ 0.000000386 0.55065 41.3295
283 3E5A VX6 0.000001639 0.52091 41.4179
284 5JGA 6KC 0.0000001317 0.61662 41.5873
285 4NST ADP 0.00000004881 0.58169 41.5954
286 2A19 ANP 0.0000003962 0.62991 41.9014
287 5EFQ ADP 0.00000007242 0.5755 42.0749
288 2JDR L20 0.000001868 0.59704 42.1622
289 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.000001868 0.59704 42.1622
290 4WB6 ATP 0.000009831 0.52539 42.2857
291 5MY8 RXZ 0.00006243 0.48923 42.4324
292 5DRB 5FJ 0.00003721 0.52674 42.6117
293 3G5D 1N1 0.0000001156 0.65192 42.6573
294 1BYG STU 0.0000001193 0.55015 42.8058
295 2VN9 GVD 0.000006871 0.46139 42.8571
296 2HK5 1BM 0.00000001601 0.62323 42.963
297 4NM5 ADP 0.000244 0.49386 42.973
298 2JLD AG1 0.0000006253 0.48395 42.973
299 3ZRM ZRM 0.000002547 0.51823 43.1267
300 3GGF GVD 0.0000006279 0.52755 43.1894
301 4YLL 4E3 0.00000464 0.5324 43.2133
302 2F57 23D 0.000008875 0.48599 43.5331
303 2GU8 796 0.00000003578 0.67554 43.6202
304 5H2U 1N1 0.0000001001 0.5714 43.8202
305 3QCQ 3Q0 0.0000006406 0.6423 43.9103
306 5LVP ATP 0.00005285 0.44859 44.0514
307 2XK9 XK9 0.00000007722 0.63287 44.0994
308 4G31 0WH 0.000004382 0.55208 44.1472
309 5DA3 58V 0.0000008256 0.50148 44.1509
310 4XV1 904 0.00000004963 0.63723 44.1781
311 4CSV STI 0.0000002072 0.589 44.3636
312 4IJP 1EH 0.0000001592 0.58263 44.4134
313 3F7Z 34O 0.00000008413 0.57577 45.7143
314 2PVN P63 0.000002459 0.49029 46.3068
315 4CQE CQE 0.0000001204 0.59602 46.4029
316 5LXC 7AA 0.0000004804 0.52843 46.7568
317 1O9U ADZ 0.000001918 0.4003 46.8571
318 3DAK ANP 0.00002103 0.46982 46.8966
319 4KS7 X4Z 0.00007373 0.48204 46.9178
320 2X4Z X4Z 0.000004184 0.55472 46.9595
321 3GC0 AMP 0.000002221 0.49405 47.1125
322 5JZJ AN2 0.000002442 0.51366 47.138
323 2J7T 274 0.000007258 0.53704 47.351
324 5DEY 59T 0.0000001914 0.63916 47.4747
325 5DH3 5BS 0.00004116 0.48467 47.619
326 5UOX 8GY 0.000001407 0.55151 47.9705
327 5A6N U7E 0.00004145 0.4804 48.0565
328 3PE2 E1B 0.00000305 0.57607 48.6647
329 2YAK OSV 0.0000009752 0.5747 48.7719
330 2ZV2 609 0.000002424 0.5916 48.9933
331 2WEI VGG 0.0000004214 0.53254 49.1289
Pocket No.: 2; Query (leader) PDB : 3GC8; Ligand: B45; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 3gc8.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CFM AMP 0.0004546 0.40636 1.89189
2 3KYG 5GP 5GP 0.003688 0.4177 2.20264
3 3DLG GWE 0.02611 0.40548 2.43243
4 3AY6 NAI 0.009667 0.40834 3.34572
5 2QK4 ATP 0.0001722 0.4125 3.9823
6 2X1L ADN 0.02648 0.40006 4.05405
7 5NCY 8TK 0.002805 0.42189 4.32432
8 3RG9 WRA 0.01389 0.40241 4.58333
9 4KWI NAP 0.01586 0.40176 4.59459
10 4KWI 1TJ 0.01663 0.40176 4.59459
11 3T4L ZEA 0.001827 0.40384 4.81482
12 3TAY MN0 0.002639 0.41693 4.90798
13 5LRT ADP 0.006199 0.40148 5.13514
14 2UYN 2KT 0.02316 0.40361 5.42636
15 4L9Z OXL 0.008204 0.40339 6.19469
16 2QQD AG2 0.02958 0.40165 7.54717
17 2TPI ILE VAL 0.001758 0.40364 8.29694
18 2CBZ ATP 0.005437 0.45034 9.70464
19 4DP3 NDP 0.01207 0.41064 10.8108
20 4DP3 MMV 0.01207 0.41064 10.8108
21 4L4V 1VY 0.0123 0.40136 16.3265
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