Receptor
PDB id Resolution Class Description Source Keywords
2VIN 1.9 Å EC: 3.4.21.73 FRAGMENT-BASED DISCOVERY OF MEXILETINE DERIVATIVES AS ORALLY BIOAVAILABLE INHIBITORS OF UROKINASE-TYPE PLASMINOGEN ACTIV HOMO SAPIENS PLASMINOGEN ACTIVATION EGF-LIKE DOMAIN BLOOD COAGULATION INHIBITOR POLYMORPHISM GLYCOPROTEIN FIBRINOLYSIS KRINGLZYMOGEN SECRETED PROTEASE HYDROLASE UROKINASE-TYPE PLASACTIVATOR PHARMACEUTICAL SERINE PROTEASE PHOSPHORYLATION
Ref.: FRAGMENT-BASED DISCOVERY OF MEXILETINE DERIVATIVES BIOAVAILABLE INHIBITORS OF UROKINASE-TYPE PLASMINOG ACTIVATOR J.MED.CHEM. V. 51 183 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
505 A:1247;
 Valid;
 none;
 ic50 > 1 mM
179.259 C11 H17 N O Cc1cc...
ACT A:1245;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
SO4 A:1246;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SQA 2 Å EC: 3.4.21.73 SUBSTITUTED 2-NAPHTHAMIDINE INHIBITORS OF UROKINASE HOMO SAPIENS PLASMINOGEN ACTIVATION HYDROLASE SERINE PROTEASE GLYCOPROTEIN KRINGLE EGF-LIKE DOMAIN
Ref.: INTERACTION WITH THE S1BETA-POCKET OF UROKINASE: 8-HETEROCYCLE SUBSTITUTED AND 6,8-DISUBSTITUTED 2-NAPHTHAMIDINE UROKINASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 14 3063 2004
Members (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W0Z Ki = 21 nM SI1 C18 H29 N5 O5 S [H]/N=C(c1....
2 4ZHL Kd = 0.0147 uM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
3 2VIV ic50 = 520 nM VG2 C22 H28 Cl N3 O2 Cc1cc(cc(c....
4 1SC8 Ki = 0.036 uM 2IN C20 H25 N5 O5 S c1ccc(cc1)....
5 1OWE Ki = 0.631 uM 675 C18 H15 N3 O [H]/N=C(/c....
6 4X1Q - CYS PRO ALA TYR SER ARG TYR LEU ASP CYS n/a n/a
7 2VIP ic50 = 5.2 uM L1R C18 H20 Cl2 N2 O3 CC(C)Oc1cc....
8 5ZAF Ki = 166 nM 28I C16 H21 N7 O2 [H]/N=C(N)....
9 1SQT Ki = 0.63 uM UI3 C16 H16 N4 O3 S [H]/N=C(/c....
10 1W13 Ki = 2 nM SM1 C21 H28 N6 O5 S [H]/N=C(/N....
11 1OWH Ki = 40 nM 239 C19 H18 N4 O [H]/N=C(/c....
12 1EJN Ki = 2.4 uM AGB C19 H27 N5 O [H]/N=C(/N....
13 4ZHM Kd = 0.00081 uM MRZ CYS PRO ALA TYR SER ALA TYR ILE GLY CYS n/a n/a
14 2VIN ic50 > 1 mM 505 C11 H17 N O Cc1cccc(c1....
15 5ZA8 Ki = 508 nM 27I C16 H23 N9 O [H]/N=C(/N....
16 5ZA7 Ki = 1356 nM HMX C12 H18 Cl N7 O C1CCCN(CC1....
17 4X0W - MRZ CYS PRO ALA TYR SER DAL TYR LEU ASP CYS n/a n/a
18 1U6Q - 745 C20 H18 N2 [H]/N=C(/c....
19 5ZA9 Ki = 183 nM 50I C20 H23 N7 O2 [H]/N=C(/N....
20 2VIQ ic50 = 1.3 uM D55 C21 H28 N2 O4 CCOc1ccc(c....
21 4X1P - CYS PRO ALA TYR SER DAL TYR LEU ASP CYS MRZ n/a n/a
22 6NMB Ki = 2.01 mM AMH C8 H15 N O2 C1CC(CCC1C....
23 5ZAG Ki = 108 nM 94I C16 H21 N9 O [H]/N=C(N)....
24 5ZC5 Ki = 88 nM 09I C20 H22 F N7 O2 [H]/N=C(/N....
25 1VJ9 Ki = 0.028 uM 5IN C28 H33 N5 O6 S c1ccc(cc1)....
26 1F5K Ki = 180 uM BAM C7 H9 N2 c1ccc(cc1)....
27 5ZAE Ki = 156 nM EAU C16 H21 N7 O2 [H]/N=C(/N....
28 1OWD Ki = 6.3 nM 497 C23 H24 N4 O CC[C@H]1CN....
29 2VNT Ki = 9.9 nM QGG C15 H16 Cl N5 O4 S c1cc2c(cc1....
30 2VIO ic50 = 40 uM L1O C9 H9 Cl2 N O3 c1c(cc(c(c....
31 1F5L Ki = 5.3 uM AMR C6 H8 Cl N7 O c1(c(nc(c(....
32 5ZAJ Ki = 42 nM 32I C18 H25 N9 O3 [H]/N=C(/N....
33 2R2W Ki = 34 uM 4PG C15 H15 N3 O [H]/N=C(/N....
34 2VIW ic50 = 72 nM D56 C24 H32 Cl N3 O3 CCOc1c(cc(....
35 1W11 Ki = 6 nM SK1 C21 H27 N5 O5 S [H]/N=C(c1....
36 1SQA Ki = 0.00062 uM UI1 C23 H21 N7 O c1cnc(nc1)....
37 1VJA Ki = 0.02 uM 7IN C21 H27 N5 O6 S c1ccc(cc1)....
38 1SQO Ki = 0.035 uM UI2 C15 H13 N5 c1cc2ccc(c....
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6A8N Ki = 6.8 nM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
2 1W0Z Ki = 21 nM SI1 C18 H29 N5 O5 S [H]/N=C(c1....
3 4ZHL Kd = 0.0147 uM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
4 2VIV ic50 = 520 nM VG2 C22 H28 Cl N3 O2 Cc1cc(cc(c....
5 1SC8 Ki = 0.036 uM 2IN C20 H25 N5 O5 S c1ccc(cc1)....
6 1OWE Ki = 0.631 uM 675 C18 H15 N3 O [H]/N=C(/c....
7 4X1Q - CYS PRO ALA TYR SER ARG TYR LEU ASP CYS n/a n/a
8 2VIP ic50 = 5.2 uM L1R C18 H20 Cl2 N2 O3 CC(C)Oc1cc....
9 5ZAF Ki = 166 nM 28I C16 H21 N7 O2 [H]/N=C(N)....
10 1SQT Ki = 0.63 uM UI3 C16 H16 N4 O3 S [H]/N=C(/c....
11 1W13 Ki = 2 nM SM1 C21 H28 N6 O5 S [H]/N=C(/N....
12 1OWH Ki = 40 nM 239 C19 H18 N4 O [H]/N=C(/c....
13 1EJN Ki = 2.4 uM AGB C19 H27 N5 O [H]/N=C(/N....
14 4ZHM Kd = 0.00081 uM MRZ CYS PRO ALA TYR SER ALA TYR ILE GLY CYS n/a n/a
15 2VIN ic50 > 1 mM 505 C11 H17 N O Cc1cccc(c1....
16 5ZA8 Ki = 508 nM 27I C16 H23 N9 O [H]/N=C(/N....
17 5ZA7 Ki = 1356 nM HMX C12 H18 Cl N7 O C1CCCN(CC1....
18 4X0W - MRZ CYS PRO ALA TYR SER DAL TYR LEU ASP CYS n/a n/a
19 1U6Q - 745 C20 H18 N2 [H]/N=C(/c....
20 5ZA9 Ki = 183 nM 50I C20 H23 N7 O2 [H]/N=C(/N....
21 2VIQ ic50 = 1.3 uM D55 C21 H28 N2 O4 CCOc1ccc(c....
22 4X1P - CYS PRO ALA TYR SER DAL TYR LEU ASP CYS MRZ n/a n/a
23 6NMB Ki = 2.01 mM AMH C8 H15 N O2 C1CC(CCC1C....
24 5ZAG Ki = 108 nM 94I C16 H21 N9 O [H]/N=C(N)....
25 5ZC5 Ki = 88 nM 09I C20 H22 F N7 O2 [H]/N=C(/N....
26 1VJ9 Ki = 0.028 uM 5IN C28 H33 N5 O6 S c1ccc(cc1)....
27 1F5K Ki = 180 uM BAM C7 H9 N2 c1ccc(cc1)....
28 5ZAE Ki = 156 nM EAU C16 H21 N7 O2 [H]/N=C(/N....
29 1OWD Ki = 6.3 nM 497 C23 H24 N4 O CC[C@H]1CN....
30 2VNT Ki = 9.9 nM QGG C15 H16 Cl N5 O4 S c1cc2c(cc1....
31 2VIO ic50 = 40 uM L1O C9 H9 Cl2 N O3 c1c(cc(c(c....
32 1F5L Ki = 5.3 uM AMR C6 H8 Cl N7 O c1(c(nc(c(....
33 5ZAJ Ki = 42 nM 32I C18 H25 N9 O3 [H]/N=C(/N....
34 2R2W Ki = 34 uM 4PG C15 H15 N3 O [H]/N=C(/N....
35 2VIW ic50 = 72 nM D56 C24 H32 Cl N3 O3 CCOc1c(cc(....
36 1W11 Ki = 6 nM SK1 C21 H27 N5 O5 S [H]/N=C(c1....
37 1SQA Ki = 0.00062 uM UI1 C23 H21 N7 O c1cnc(nc1)....
38 1VJA Ki = 0.02 uM 7IN C21 H27 N5 O6 S c1ccc(cc1)....
39 1SQO Ki = 0.035 uM UI2 C15 H13 N5 c1cc2ccc(c....
50% Homology Family (468)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1V2V Ki = 427 uM BEN C7 H8 N2 [H]/N=C(c1....
2 2ZDN - 49U C21 H30 N4 O2 [H]/N=C(c1....
3 2ZQ1 - 11U C21 H31 N5 O2 [H]/N=C(/c....
4 1TNH Ki = 0.43 mM FBA C7 H9 F N c1cc(ccc1C....
5 2BYA - BAM C7 H9 N2 c1ccc(cc1)....
6 6SV0 - BEN C7 H8 N2 [H]/N=C(c1....
7 1Y5A Ki = 1.33 uM TL2 C20 H22 N4 O4 [H]/N=C(c1....
8 5MNG - BAM C7 H9 N2 c1ccc(cc1)....
9 6SW0 - BEN C7 H8 N2 [H]/N=C(c1....
10 2AYW - ONO C28 H31 N5 O6 CC(C)(C)[C....
11 6SV9 - BEN C7 H8 N2 [H]/N=C(c1....
12 6SVR - BEN C7 H8 N2 [H]/N=C(c1....
13 1Y3Y Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
14 3PTB - BEN C7 H8 N2 [H]/N=C(c1....
15 5FXL - BEN C7 H8 N2 [H]/N=C(c1....
16 1O2I Ki = 0.052 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
17 1GI6 Ki = 1.7 uM 124 C15 H14 N3 O c1ccc(c(c1....
18 5MON Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
19 1O3D Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
20 5F6M - BEN C7 H8 N2 [H]/N=C(c1....
21 1Y59 Ki = 1.19 uM TL1 C20 H22 N4 O4 c1cc(cc(c1....
22 1O39 Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
23 1QL7 Kd = 15 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
24 2ZDM - 46U C21 H30 N4 O3 [H]/N=C(/c....
25 3NK8 - JKZ C9 H8 F3 N O C1CC2=C(C1....
26 1C2I - BAK C17 H16 N8 O c1cc2c(cc1....
27 1C2E - BAK C17 H16 N8 O c1cc2c(cc1....
28 1G3C Ki = 1.6 uM 109 FE 109 n/a n/a
29 1YP9 Ki = 7700 nM UIZ C31 H32 N4 O3 [H]/N=C(/c....
30 6B6T - BEN C7 H8 N2 [H]/N=C(c1....
31 1V2L Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
32 1Y3X Ki = 7315 nM UIB C26 H32 N4 O3 CC[C@@H]1[....
33 1OYQ Ki = 110 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
34 6SY3 Ki = 497 uM LXW C26 H28 N4 O2 c1ccc(cc1)....
35 1XUG Ki = 0.09 uM BAB C17 H19 N8 c1cc2c(cc1....
36 3AAU Ki = 9 uM GZC CU n/a n/a
37 1C5S Ki = 1 uM ESX C9 H9 N2 S c1ccc2c(c1....
38 1V2N Ki = 1.25 uM BBA C23 H28 N4 O c1cc(ccc1C....
39 1XUH - BAO C17 H14 N8 O c1cc2c(cc1....
40 2G8T - MI2 C16 H15 N3 [H]/N=C(c1....
41 2BY8 - BAM C7 H9 N2 c1ccc(cc1)....
42 5MN1 Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
43 1XUK Ki = 19 uM BAB C17 H19 N8 c1cc2c(cc1....
44 1V2J Ki = 566 uM BEN C7 H8 N2 [H]/N=C(c1....
45 5EG4 Ki = 21 nM 5N7 C42 H56 N10 O6 S [H]/N=C(c1....
46 6SVJ - BEN C7 H8 N2 [H]/N=C(c1....
47 1K1N Kd = 153 nM CCR C29 H39 N5 O7 S Cc1cc(c(c(....
48 1V2M Ki = 51 uM BEN C7 H8 N2 [H]/N=C(c1....
49 1C1T - BAB C17 H19 N8 c1cc2c(cc1....
50 1G3E Ki = 4.2 uM 109 C11 H15 N3 O3 C[C@@H](C(....
51 2FX6 Ki = 200 uM 270 C7 H7 N3 C1=CC2=NC(....
52 2ZQ2 Kd = 276 nM 13U C23 H35 N5 O2 [H]/N=C(/c....
53 1MTW - DX9 C26 H28 N4 O3 [H]/N=C(C)....
54 1QA0 - 270 C7 H7 N3 C1=CC2=NC(....
55 1F0T Ki = 1000 nM PR1 C19 H19 N5 O4 S2 c1cc2c(cc(....
56 1O3E Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
57 1AZ8 - IN4 C20 H24 N4 O2 [H]/N=C(c1....
58 1Y3W Ki = 1680 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
59 2BY9 - BAM C7 H9 N2 c1ccc(cc1)....
60 1QB6 Ki = 870 nM 623 C20 H18 F2 N5 O2 [H]/N=C(/c....
61 1O3N - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
62 3GY3 Kd = 2.36 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
63 3NKK Kd = 20 uM JLZ C8 H9 F N2 [H]/N=C(/c....
64 3GY4 Kd = 8 uM PBZ C7 H10 N3 c1cc(ccc1C....
65 1TNL Ki = 13.3 mM TPA C9 H12 N c1ccc(cc1)....
66 1C2K - ABI C8 H9 N4 c1cc2c(cc1....
67 1V2K Ki = 0.65 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
68 1O3J Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
69 2BZA Ki = 1.58 mM ABN C7 H9 N c1ccc(cc1)....
70 2ZDK - 50U C22 H32 N4 O2 [H]/N=C(/c....
71 5MNQ Kd = 3.6 uM J3I C21 H32 N6 O2 [H]/N=C(N)....
72 1C5P Ki = 21 uM BAM C7 H9 N2 c1ccc(cc1)....
73 1K1M Kd = 40 nM FD4 C26 H29 N5 O4 S CC(=O)N1CC....
74 6B6R - BEN C7 H8 N2 [H]/N=C(c1....
75 1MTS - BX3 C27 H30 N4 O3 CC(=N)N1CC....
76 1UTO Kd = 5.32 mM PEA C8 H12 N c1ccc(cc1)....
77 3AAS Ki = 31 uM GUS C11 H14 N4 O3 [H]/N=C(N)....
78 1TNK Ki = 32.5 mM PRA C9 H13 N c1ccc(cc1)....
79 3GY7 Kd = 30 uM BEN C7 H8 N2 [H]/N=C(c1....
80 1O30 Ki = 0.17 uM 693 C24 H17 F N4 O5 c1ccc(c(c1....
81 2BY6 - BAM C7 H9 N2 c1ccc(cc1)....
82 2AGG - SIN ALA ALA PRO LYS n/a n/a
83 6T5W Ki = 47 uM J5K C20 H25 N5 O2 c1ccc(cc1)....
84 3GY5 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
85 1S0R - BEN C7 H8 N2 [H]/N=C(c1....
86 6B6N - BEN C7 H8 N2 [H]/N=C(c1....
87 1C5Q Ki = 0.44 uM ESI C9 H8 I N2 S c1cc2c(cc(....
88 3T25 - BEN C7 H8 N2 [H]/N=C(c1....
89 1GHZ Ki = 16 uM 120 C13 H12 N5 O c1cc2c(cc1....
90 1C5U - ESP C8 H8 N3 S c1cc2cc(sc....
91 1N6X - ABN C7 H9 N c1ccc(cc1)....
92 1O2V Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
93 1V2Q Ki = 73.62 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
94 6SV8 - BEN C7 H8 N2 [H]/N=C(c1....
95 1TNG Ki = 1.17 mM AMC C7 H16 N C1CCC(CC1)....
96 3T26 - BEN C7 H8 N2 [H]/N=C(c1....
97 6FID - BEN C7 H8 N2 [H]/N=C(c1....
98 5MNO Kd = 143 uM MRZ C6 H13 N3 [H]/N=C(N)....
99 4YTA - BEN C7 H8 N2 [H]/N=C(c1....
100 1GI4 Ki = 0.065 uM 122 C14 H13 N4 O c1ccc(c(c1....
101 1BTY - BEN C7 H8 N2 [H]/N=C(c1....
102 1K1P - MEL C22 H31 N5 O4 c1cc(ccc1C....
103 1V2T Ki = 19.56 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
104 1O3G Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
105 2TIO - BEN C7 H8 N2 [H]/N=C(c1....
106 1C2D Ki = 0.0052 uM BAK C17 H16 N8 O c1cc2c(cc1....
107 1C1R Ki = 0.0235 uM BAI C16 H14 N6 c1ccc2c(c1....
108 1C2H - BAK C17 H16 N8 O c1cc2c(cc1....
109 1O36 Ki = 1.1 uM 607 C24 H19 N5 O5 c1ccc(c(c1....
110 2BY7 - BAM C7 H9 N2 c1ccc(cc1)....
111 3GY8 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
112 5T3H - BEN C7 H8 N2 [H]/N=C(c1....
113 3ITI ic50 = 0.27 uM BRV C8 H4 Br3 N O4 c1(c(c(c(c....
114 2ZFS - 12U C22 H33 N5 O2 [H]/N=C(/c....
115 3GY6 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
116 1O3L - 678 C17 H13 Br N3 O3 c1cc2c(cc1....
117 1BJU Ki = 6.2 uM GP6 C14 H13 Cl N4 O [H]/N=C(c1....
118 1XUJ Ki < 1 nM BOZ C17 H18 N8 O Zn c1cc2c(cc1....
119 1TX7 Ki = 25 uM 4CM C8 H11 N2 O2 P C[P@](=O)(....
120 6B6O - BEN C7 H8 N2 [H]/N=C(c1....
121 3M35 - M35 C25 H20 F4 N4 O3 S CS(=O)(=O)....
122 1MTU - BX3 C27 H30 N4 O3 CC(=N)N1CC....
123 1O32 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
124 3T27 - BEN C7 H8 N2 [H]/N=C(c1....
125 5LH4 - 6W4 C32 H34 N6 O2 c1ccc(cc1)....
126 1O2Q Ki = 0.021 uM 991 C20 H20 Cl N3 O2 c1cc(c(c(c....
127 1K1J Kd = 28 nM FD2 C27 H30 N4 O5 S [H]/N=C(/c....
128 5MNN - MRZ C6 H13 N3 [H]/N=C(N)....
129 1C1S - BAB C17 H19 N8 c1cc2c(cc1....
130 1QBO Ki = 18 nM 711 C27 H31 N6 O Cc1[nH]c2c....
131 1V2R Ki = 278.96 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
132 1C5R - ESI C9 H8 I N2 S c1cc2c(cc(....
133 6SVV - BEN C7 H8 N2 [H]/N=C(c1....
134 1K1O - IGN C21 H38 N6 O4 C1CCC(CC1)....
135 2ZFT - 10U C20 H29 N5 O2 c1cc(ccc1C....
136 1TIO - BAM C7 H9 N2 c1ccc(cc1)....
137 1V2U Ki = 427 uM BEN C7 H8 N2 [H]/N=C(c1....
138 1MTV - BX3 C27 H30 N4 O3 CC(=N)N1CC....
139 1Y5B Kd = 1.26 uM TL3 C20 H22 N4 O4 c1cc(ccc1C....
140 1G36 Ki = 67 nM R11 C25 H25 N7 [H]/N=C(/c....
141 6SVZ - BEN C7 H8 N2 [H]/N=C(c1....
142 1O2L - 762 C20 H15 Cl N4 O c1ccc(cc1)....
143 1TX8 Ki = 1800 uM AM4 C8 H10 N2 O2 S CS(=O)(=O)....
144 1GI1 Ki = 3.6 uM BMZ C14 H13 N4 O c1ccc(c(c1....
145 1V2W Ki = 97.79 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
146 6SV6 - BEN C7 H8 N2 [H]/N=C(c1....
147 1O3H Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
148 4NCY - BEN C7 H8 N2 [H]/N=C(c1....
149 1O35 - 802 C14 H11 F N4 O c1cc2c(cc1....
150 1PPC Ki = 0.69 uM MID C27 H31 N5 O4 S [H]/N=C(/c....
151 1TNI Ki = 0.1 mM PBN C10 H15 N c1ccc(cc1)....
152 6SVU - BEN C7 H8 N2 [H]/N=C(c1....
153 1V2S Ki = 68 uM BEN C7 H8 N2 [H]/N=C(c1....
154 1LQE Ki = 1507 nM IMA C34 H36 N5 O2 C[N+](C)(C....
155 1O2S Ki = 3.4 uM CR4 C14 H12 N4 O c1ccc(c(c1....
156 1O3M - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
157 6E5M - CYS THR LYS SER ILE PRO PRO GLN CYS n/a n/a
158 1O2X Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
159 1O38 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
160 1G3B Ki = 1.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
161 1BJV Ki = 13 uM GP8 C20 H18 N4 O2 c1ccc(cc1)....
162 1C1P - BAI C16 H14 N6 c1ccc2c(c1....
163 1C2J - BAK C17 H16 N8 O c1cc2c(cc1....
164 1C2F - BAH C17 H18 N8 O2 c1cc2c(cc1....
165 3LJJ Kd = 300 nM 10U C20 H29 N5 O2 c1cc(ccc1C....
166 1O3I Ki = 0.05 uM 907 C16 H14 Br N3 O Cc1cc(c(c(....
167 1Y3V Ki = 2300 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
168 1UTP Kd = 36 mM PBN C10 H15 N c1ccc(cc1)....
169 2BLV - BEN C7 H8 N2 [H]/N=C(c1....
170 6SVG - BEN C7 H8 N2 [H]/N=C(c1....
171 1TNJ Ki = 11 mM PEA C8 H12 N c1ccc(cc1)....
172 3GY2 Kd = 1.8 uM BRN C14 H15 N7 c1cc(ccc1C....
173 6T0M Ki = 39 uM GOZ C20 H26 N6 O2 c1ccc(cc1)....
174 6B6S - BEN C7 H8 N2 [H]/N=C(c1....
175 1O2P - 972 C18 H19 Cl N4 O2 CC(C)COc1c....
176 1K1I Kd = 264 nM FD1 C26 H28 N4 O5 S [H]/N=C(c1....
177 1GJ6 Ki = 0.23 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
178 3LJO Kd = 239 nM 11U C21 H31 N5 O2 [H]/N=C(/c....
179 1O2Y Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
180 6SVN - BEN C7 H8 N2 [H]/N=C(c1....
181 1O31 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
182 2BY5 - BAM C7 H9 N2 c1ccc(cc1)....
183 1XUI - BAO C17 H14 N8 O c1cc2c(cc1....
184 1C5T Ki = 80 uM ESP C8 H8 N3 S c1cc2cc(sc....
185 1EB2 Ki = 16 nM BPO C28 H28 N4 O3 [H]/N=C(c1....
186 6SVB - BEN C7 H8 N2 [H]/N=C(c1....
187 1O2K Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
188 5LGO - 6VZ C27 H36 N6 O4 CNC(=O)[C@....
189 1GI0 - BMZ C14 H13 N4 O c1ccc(c(c1....
190 1V2P Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
191 1TPS ic50 = 10 nM OSL DLE THR ARG GLU LEU YNM VAL n/a n/a
192 1N6Y - ABN C7 H9 N c1ccc(cc1)....
193 1O34 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
194 6SUX - BEN C7 H8 N2 [H]/N=C(c1....
195 2ZDL - 45U C20 H28 N4 O3 [H]/N=C(/c....
196 1PPH Ki = 1.2 uM 0ZG C22 H28 N4 O3 S [H]/N=C(/c....
197 2G5N - 23M C16 H15 N3 [H]/N=C(c1....
198 1G3D Ki = 2.8 uM 108 C11 H15 N3 O3 C[C@@H](C(....
199 5MOO Kd = 48.5 mM WOT C6 H8 N c1ccc(cc1)....
200 1O2U Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
201 1O2R - CR9 C21 H23 F N4 O2 C[C@H]1CCC....
202 3QK1 - BEN C7 H8 N2 [H]/N=C(c1....
203 6SVX - BEN C7 H8 N2 [H]/N=C(c1....
204 5MNH Kd = 20.7 uM BAM C7 H9 N2 c1ccc(cc1)....
205 6B6P - BEN C7 H8 N2 [H]/N=C(c1....
206 3T29 - BEN C7 H8 N2 [H]/N=C(c1....
207 6EAT - CYS THR LYS SER ILE PRO PRO GLN CYS n/a n/a
208 1O2H Ki = 0.068 uM CR3 C20 H21 N3 O2 c1cc(c(c(c....
209 1QB9 Ki = 36 nM 806 C31 H31 N5 O [H]/N=C(/C....
210 2BLW - BEN C7 H8 N2 [H]/N=C(c1....
211 1O3B Ki = 0.074 uM 780 C20 H16 N4 O c1ccc(cc1)....
212 1O2Z Ki = 0.78 uM 312 C25 H20 N4 O6 COc1ccccc1....
213 1K1L Kd = 125 nM FD3 C24 H27 N5 O3 S [H]/N=C(/c....
214 1O2O Ki = 0.44 uM 950 C18 H19 F N4 O2 CC(C)COc1c....
215 1C1Q - BAI C16 H14 N6 c1ccc2c(c1....
216 1F0U Ki = 69 nM RPR C27 H30 N4 O3 C[C@H]([C@....
217 1C2G - BAH C17 H18 N8 O2 c1cc2c(cc1....
218 1O37 Ki = 0.15 uM 653 C22 H22 N5 O c1ccc(cc1)....
219 1O3F Ki = 0.011 uM 696 C21 H17 N3 O c1ccc(cc1)....
220 1JIR - AML C5 H13 N CCCCCN
221 1O2N Ki = 0.81 uM 762 C20 H15 Cl N4 O c1ccc(cc1)....
222 1O3O - 785 C15 H11 F3 N4 O2 c1cc2c(cc1....
223 1CE5 Ki = 18.4 uM BEN C7 H8 N2 [H]/N=C(c1....
224 5MNB Kd = 3.3 mM 2AP C5 H7 N2 c1cc[nH+]c....
225 6DZF - BEN C7 H8 N2 [H]/N=C(c1....
226 5LH8 - 6WH C31 H38 N6 O3 COc1cc(ccc....
227 2ZHD - 12U C22 H33 N5 O2 [H]/N=C(/c....
228 1O2J Ki = 0.12 uM 656 C18 H20 N4 O2 CC(C)COc1c....
229 1AQ7 ic50 = 0.9 uM 34H DIL XPR AG2 n/a n/a
230 1O3K Ki = 0.17 uM 334 C15 H13 Br N4 O Cc1cc(c(c(....
231 2G5V - 22M C16 H15 N3 [H]/N=C(c1....
232 1Y5U Kd = 0.22 uM TL4 C20 H22 N4 O4 c1cc(cc(c1....
233 6SVI - BEN C7 H8 N2 [H]/N=C(c1....
234 1J8A - BEN C7 H8 N2 [H]/N=C(c1....
235 6B6Q - BEN C7 H8 N2 [H]/N=C(c1....
236 1QB1 Ki = 170 nM 974 C28 H27 F2 N6 O5 Cn1ccnc1c2....
237 1O2W Ki = 1.4 uM 847 C18 H13 Br N4 O5 c1cc2c(cc1....
238 1XUF Ki = 0.09 uM BAZ C17 H16 N8 Zn [H]/N=C(c1....
239 1QBN Ki = 1400 nM 688 C22 H17 N5 O5 c1cc(cc(c1....
240 1O33 Ki = 1.8 uM 801 C13 H11 N5 O c1cc(c(nc1....
241 1V2O Ki = 18.45 uM ANH C20 H24 N4 O5 S Cc1ccc(cc1....
242 1C1N - BAM C7 H9 N2 c1ccc(cc1)....
243 1UTN Kd = 0.321 mM ABN C7 H9 N c1ccc(cc1)....
244 6SVD - BEN C7 H8 N2 [H]/N=C(c1....
245 6T0P Ki = 62 uM M6Q C20 H25 N5 O2 c1ccc(cc1)....
246 6SVW - BEN C7 H8 N2 [H]/N=C(c1....
247 4NA8 Ki = 1.5 nM 1T6 C31 H28 N4 O3 [H]/N=C(/c....
248 5WB6 Ki = 0.02 nM 9ZM C31 H26 Cl F N10 O4 COC(=O)Nc1....
249 5Q0H Ki = 12 nM 9F1 C27 H26 Cl F2 N5 O4 Cc1cc(c(c(....
250 5TKT Ki = 3.2 nM 7DS C28 H26 Cl N9 O4 COC(=O)Nc1....
251 4CRG - J4X C22 H18 N6 O [H]/N=C(c1....
252 5EXL Ki = 3.7 nM 5SS C28 H31 N5 O2 c1ccc(cc1)....
253 6TS5 ic50 = 0.003 uM NW2 C27 H29 N O5 CC(C)c1cc(....
254 6VLU Ki = 149.1 nM R2Y C27 H37 F2 N5 O2 CC(C)C[C@H....
255 5E2O Ki = 2 nM 5JM C26 H21 Cl N6 O4 c1ccc(cc1)....
256 4CRB Ki = 0.027 uM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
257 6TS6 ic50 = 0.004 uM NW5 C27 H26 N2 O4 CC(C)(C#N)....
258 5TKS Ki = 68 nM 7DL C29 H30 Cl2 N8 O3 COC(=O)Nc1....
259 5QTY Ki = 2.5 nM QLJ C32 H33 Cl N8 O5 CCOC(=O)[C....
260 5Q0E Ki = 0.69 nM 9FD C29 H30 Cl N9 O4 C[C@H]1CCC....
261 4CRE - MVN C10 H8 Cl N O CC1=CC(=O)....
262 4CRA Ki = 0.06 uM XJ8 C29 H25 N5 O4 c1ccc(cc1)....
263 1ZHR - BEN C7 H8 N2 [H]/N=C(c1....
264 5E2P Ki = 1.6 nM 7P0 C28 H24 Cl N7 O4 c1ccc(cc1)....
265 3BG8 - BEN C7 H8 N2 [H]/N=C(c1....
266 4X6P Ki = 5 nM 3YU C28 H23 Cl N10 O c1ccc(cc1)....
267 5Q0D Ki = 1 nM 9EY C27 H26 Cl N9 O4 COC(=O)Nc1....
268 4X6O Ki = 1.9 nM 3Y4 C29 H26 Cl2 N8 O3 COC(=O)Nc1....
269 5EXN Ki = 23 nM 5SU C31 H26 Cl N7 O3 COC(=O)Nc1....
270 4CR9 Ki = 80 uM OTW C10 H11 N3 Cc1cc(nc2c....
271 6TS4 ic50 = 2.8 uM J7B C22 H20 N2 O3 c1ccc(c(c1....
272 6USY Ki = 0.0004 uM QGS C28 H28 N2 O4 CC(C)c1cc(....
273 4CRC Ki = 0.0019 uM OTM C26 H21 Cl N10 O2 c1ccc(cc1)....
274 5QCL Ki = 11 nM BUY C27 H21 Cl N6 O4 c1ccc2c(c1....
275 1ZHM - BEN C7 H8 N2 [H]/N=C(c1....
276 5EXM Ki = 6.3 nM 5ST C29 H34 N4 O3 COC(=O)Nc1....
277 4TY7 Ki = 0.3 nM 39F C26 H30 Cl N7 O c1ccc(cc1)....
278 5QTT Ki = 3.4 nM QEY C30 H29 Cl F N7 O4 C[C@@H]1CC....
279 6W50 Ki = 0.3 nM SWP C31 H29 Cl F2 N4 O4 C[C@@H]1CC....
280 5QQP Ki = 5.3 nM NR7 C29 H30 Cl N5 O4 COC(=O)Nc1....
281 6C0S Ki = 89 nM EEJ C31 H31 Cl2 N9 O4 CC(=O)N1CC....
282 4CRF Ki = 0.0005 uM R9B C29 H23 Cl N4 O5 c1ccc(cc1)....
283 5QCN Ki = 6 nM BVM C36 H34 Cl N7 O7 CCOC(=O)[C....
284 6VLV Ki = 5.33 nM R3A C19 H25 Cl N6 O4 S [H]/N=C(/N....
285 5QTV Ki = 1.1 nM QLS C28 H27 Cl F3 N9 O3 COC(=O)Nc1....
286 4X6M Ki = 5.8 nM 3Y3 C27 H26 Cl2 N8 O c1ccc(cc1)....
287 5QTW Ki = 0.46 nM QLM C29 H30 Cl N9 O5 COC(=O)[C@....
288 4CR5 Ki = 70 uM 0TU C9 H6 Cl N O c1cc2c(cc1....
289 4CRD Ki = 0.08 uM OTJ C22 H22 Cl2 N8 O3 COC(=O)Nc1....
290 5QCM Ki = 110 nM BVJ C28 H23 Cl F N7 O4 COC(=O)Nc1....
291 5NB6 ic50 = 0.5 uM 8S2 C22 H21 F3 N6 O4 c1ccc2c(c1....
292 6FTY - E7H C20 H24 N4 O2 c1cc2c(cc(....
293 6QMR ic50 = 0.012 uM J6T C23 H23 N O4 c1ccc(c(c1....
294 5NAW ic50 = 0.05 uM 8RZ C23 H20 F3 N5 O4 c1ccc2c(c1....
295 5MT0 Kd ~ 500 uM QJS C19 H15 F N2 O3 c1ccc(cc1)....
296 6FUG Kd = 50 uM E85 C18 H17 N7 O c1cc(cc(c1....
297 5NAR ic50 = 0.5 uM 8RW C22 H20 F3 N5 O4 c1ccc2c(c1....
298 5FBE ic50 = 14 uM 5W5 C22 H22 F3 N3 O5 COC(=O)c1c....
299 6FUH Kd = 170 uM E88 C20 H23 N5 O2 CC(C)[C@@H....
300 5FBI Kd = 1600 uM 5WD C17 H14 N2 O4 c1cc(cc(c1....
301 6QMT ic50 = 0.12 uM J7B C22 H20 N2 O3 c1ccc(c(c1....
302 6FUT Kd = 20 uM E82 C24 H24 N2 O c1ccc2c(c1....
303 6FUJ ic50 = 120 uM E8B C18 H22 N2 O CC(C)CC(=O....
304 5FCK Kd = 0.006 uM 5WC C23 H22 Cl F N6 O3 C[C@H](c1c....
305 5NB7 ic50 = 0.006 uM 8NQ C21 H19 Br N6 O3 c1ccc2c(c1....
306 5MT4 Kd ~ 500 uM M7O C15 H14 N2 O3 c1ccc(cc1)....
307 5NBA ic50 = 0.05 uM 8S5 C22 H19 F4 N5 O4 c1ccc2c(c1....
308 6FUI Kd = 35 uM E7W C22 H25 N5 O2 c1ccc2c(c1....
309 6FTZ Kd = 1000 uM E7E C17 H16 N4 O2 c1cc(cc(c1....
310 6A8N Ki = 6.8 nM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
311 1ELC - 0Z3 C26 H34 F3 N4 O3 CC(C)c1ccc....
312 1ELD Ki = 0.2 uM 0Z0 C21 H19 F6 N3 O3 NULL
313 7EST - 0Z2 C18 H21 F6 N3 O3 CC(C)C[C@@....
314 2BD4 - LYS TYR PRO PHE VAL GLU PRO ILE n/a n/a
315 1ELB Ki = 70 nM 0Z4 C23 H36 F3 N4 O3 CC(C)C[C@@....
316 6TH7 ic50 = 1.18 nM O4Q 5XU ABA ILE ABA VAL N9K PHA AA4 n/a n/a
317 1ELE Ki = 0.14 uM 0QN C17 H19 F6 N3 O3 NULL
318 4GVU ic50 = 30 nM 6NA GLN THR DBU GLJ PHE YNM VAL n/a n/a
319 1NES - ACE ALA PRO ALA n/a n/a
320 2BDB - ALA ALA n/a n/a
321 1BMA Ki = 26 uM 0QH C27 H36 F3 N4 O3 NULL
322 2EST - 2Z5 C18 H23 F6 N4 O3 NULL
323 1ELA Ki = 0.44 uM 0Z1 C22 H32 F3 N4 O3 CC(C)c1ccc....
324 1QR3 ic50 = 0.26 uM ALQ CIR THR DBU GLJ PHE TYJ VAL n/a n/a
325 1BIT - BEN C7 H8 N2 [H]/N=C(c1....
326 1HJ8 - BAM C7 H9 N2 c1ccc(cc1)....
327 1UTL Ka = 293 M^-1 PRA C9 H13 N c1ccc(cc1)....
328 2TBS - BEN C7 H8 N2 [H]/N=C(c1....
329 2ZPQ - BEN C7 H8 N2 [H]/N=C(c1....
330 1UTJ Kd = 0.144 mM ABN C7 H9 N c1ccc(cc1)....
331 1UTM Ka = 243 M^-1 PEA C8 H12 N c1ccc(cc1)....
332 1MBQ - BEN C7 H8 N2 [H]/N=C(c1....
333 2ZPS - BEN C7 H8 N2 [H]/N=C(c1....
334 2ZPR - BEN C7 H8 N2 [H]/N=C(c1....
335 1L2E - BEN C7 H8 N2 [H]/N=C(c1....
336 3VFE - 0HL C26 H26 N4 O4 S3 [H]/N=C(c1....
337 6QH9 - J3B C13 H16 N4 O2 [H]/N=C(/c....
338 6QFH ic50 = 1.38 uM J08 C23 H22 N6 O [H]/N=C(/c....
339 6QHB - J2W C15 H15 N3 O3 [H]/N=C(/c....
340 6SKC - BEN C7 H8 N2 [H]/N=C(c1....
341 1LO6 - BEN C7 H8 N2 [H]/N=C(c1....
342 6QFF ic50 = 2.04 uM J08 C23 H22 N6 O [H]/N=C(/c....
343 6QHC - 135 C14 H13 N3 O2 [H]/N=C(c1....
344 4D8N ic50 = 1.8 uM 0HM C24 H24 N5 O2 c1ccc(cc1)....
345 6QFG ic50 = 3.01 uM J08 C23 H22 N6 O [H]/N=C(/c....
346 6QHA - J2Q C16 H17 N3 O3 [H]/N=C(/c....
347 3P8G - BEN C7 H8 N2 [H]/N=C(c1....
348 1EAX - BEN C7 H8 N2 [H]/N=C(c1....
349 2GV6 Ki = 0.046 uM 730 C28 H35 N7 O3 S [H]/N=C(c1....
350 4R0I Ki = 0.3 uM 3KM C27 H33 N5 O4 S [H]/N=C(c1....
351 4O97 Ki = 3 nM NTX C29 H34 N6 O3 [H]/N=C(N)....
352 2GV7 Ki = 0.014 uM 672 C36 H54 N8 O4 S [H]/N=C(c1....
353 4O9V Ki = 10 nM NT4 C27 H30 N6 O3 [H]/N=C(N)....
354 1IAU Ki = 80 nM ACE ILE GLU PRO ASJ n/a n/a
355 1ANE - BEN C7 H8 N2 [H]/N=C(c1....
356 1J16 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
357 1J14 Ki = 32.2 uM BEN C7 H8 N2 [H]/N=C(c1....
358 1BRA Ki = 15000 uM BEN C7 H8 N2 [H]/N=C(c1....
359 1J15 Ki = 143 uM BEN C7 H8 N2 [H]/N=C(c1....
360 1TRM - BEN C7 H8 N2 [H]/N=C(c1....
361 1J17 Ki = 6.05 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
362 1ANC - BEN C7 H8 N2 [H]/N=C(c1....
363 1QL9 Ki = 4.45 uM ZEN C25 H27 Cl N4 O3 S c1cc(cc2c1....
364 1DPO - BEN C7 H8 N2 [H]/N=C(c1....
365 1AND - BEN C7 H8 N2 [H]/N=C(c1....
366 1W0Z Ki = 21 nM SI1 C18 H29 N5 O5 S [H]/N=C(c1....
367 4ZHL Kd = 0.0147 uM CYS PRO ALA TYR SER ARG TYR ILE GLY CYS n/a n/a
368 2VIV ic50 = 520 nM VG2 C22 H28 Cl N3 O2 Cc1cc(cc(c....
369 1SC8 Ki = 0.036 uM 2IN C20 H25 N5 O5 S c1ccc(cc1)....
370 1OWE Ki = 0.631 uM 675 C18 H15 N3 O [H]/N=C(/c....
371 4X1Q - CYS PRO ALA TYR SER ARG TYR LEU ASP CYS n/a n/a
372 2VIP ic50 = 5.2 uM L1R C18 H20 Cl2 N2 O3 CC(C)Oc1cc....
373 5ZAF Ki = 166 nM 28I C16 H21 N7 O2 [H]/N=C(N)....
374 1SQT Ki = 0.63 uM UI3 C16 H16 N4 O3 S [H]/N=C(/c....
375 1W13 Ki = 2 nM SM1 C21 H28 N6 O5 S [H]/N=C(/N....
376 1OWH Ki = 40 nM 239 C19 H18 N4 O [H]/N=C(/c....
377 1EJN Ki = 2.4 uM AGB C19 H27 N5 O [H]/N=C(/N....
378 4ZHM Kd = 0.00081 uM MRZ CYS PRO ALA TYR SER ALA TYR ILE GLY CYS n/a n/a
379 2VIN ic50 > 1 mM 505 C11 H17 N O Cc1cccc(c1....
380 5ZA8 Ki = 508 nM 27I C16 H23 N9 O [H]/N=C(/N....
381 5ZA7 Ki = 1356 nM HMX C12 H18 Cl N7 O C1CCCN(CC1....
382 4X0W - MRZ CYS PRO ALA TYR SER DAL TYR LEU ASP CYS n/a n/a
383 1U6Q - 745 C20 H18 N2 [H]/N=C(/c....
384 5ZA9 Ki = 183 nM 50I C20 H23 N7 O2 [H]/N=C(/N....
385 2VIQ ic50 = 1.3 uM D55 C21 H28 N2 O4 CCOc1ccc(c....
386 4X1P - CYS PRO ALA TYR SER DAL TYR LEU ASP CYS MRZ n/a n/a
387 6NMB Ki = 2.01 mM AMH C8 H15 N O2 C1CC(CCC1C....
388 5ZAG Ki = 108 nM 94I C16 H21 N9 O [H]/N=C(N)....
389 5ZC5 Ki = 88 nM 09I C20 H22 F N7 O2 [H]/N=C(/N....
390 1VJ9 Ki = 0.028 uM 5IN C28 H33 N5 O6 S c1ccc(cc1)....
391 1F5K Ki = 180 uM BAM C7 H9 N2 c1ccc(cc1)....
392 5ZAE Ki = 156 nM EAU C16 H21 N7 O2 [H]/N=C(/N....
393 1OWD Ki = 6.3 nM 497 C23 H24 N4 O CC[C@H]1CN....
394 2VNT Ki = 9.9 nM QGG C15 H16 Cl N5 O4 S c1cc2c(cc1....
395 2VIO ic50 = 40 uM L1O C9 H9 Cl2 N O3 c1c(cc(c(c....
396 1F5L Ki = 5.3 uM AMR C6 H8 Cl N7 O c1(c(nc(c(....
397 5ZAJ Ki = 42 nM 32I C18 H25 N9 O3 [H]/N=C(/N....
398 2R2W Ki = 34 uM 4PG C15 H15 N3 O [H]/N=C(/N....
399 2VIW ic50 = 72 nM D56 C24 H32 Cl N3 O3 CCOc1c(cc(....
400 1W11 Ki = 6 nM SK1 C21 H27 N5 O5 S [H]/N=C(c1....
401 1SQA Ki = 0.00062 uM UI1 C23 H21 N7 O c1cnc(nc1)....
402 1VJA Ki = 0.02 uM 7IN C21 H27 N5 O6 S c1ccc(cc1)....
403 1SQO Ki = 0.035 uM UI2 C15 H13 N5 c1cc2ccc(c....
404 1GDN - GLY ALA LYS n/a n/a
405 1FY5 - GLY ALA LYS n/a n/a
406 1FY4 - GLY ALA ARG n/a n/a
407 1PQ8 - GLY GLY ARG n/a n/a
408 1FN8 - GLY ALA ARG n/a n/a
409 1PQ7 - ARG C6 H15 N4 O2 C(C[C@@H](....
410 1PQ5 - ARG C6 H15 N4 O2 C(C[C@@H](....
411 1H4W Ki = 22 uM BEN C7 H8 N2 [H]/N=C(c1....
412 5TP0 Ki = 3.66 uM BRN C14 H15 N7 c1cc(ccc1C....
413 1T32 Ki = 38 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
414 4K60 ic50 = 570 uM 1P8 C8 H6 Br N O c1cc2c(cc1....
415 1T31 Ki = 2.3 nM OHH C40 H35 N2 O6 P CN(C1CCN(C....
416 4K5Z - 1P7 C8 H6 Cl N O c1cc2c(cc1....
417 3N7O Ki = 72 nM N7O C19 H15 Cl F2 N O3 P S C[P@@](=O)....
418 3S0N ic50 = 180 nM 0BB C21 H20 N2 O3 S Cc1cccc2c1....
419 5YJM Kd = 0.000000064 M 8W3 C30 H32 Cl N5 O6 CC[C@H](c1....
420 4K2Y ic50 = 470 uM ES2 C8 H6 Cl N O c1cc2c(cc1....
421 5YJP ic50 = 0.24 uM 8W6 C26 H31 Cl N4 O6 CC[C@H](c1....
422 4K69 ic50 = 0.04 uM 1P9 C22 H22 Br N3 O4 CCC[C@@H](....
423 1OSS Ki = 16.4 uM BEN C7 H8 N2 [H]/N=C(c1....
424 3BEU - BEN C7 H8 N2 [H]/N=C(c1....
425 5XWL - ACE THR ARG GLU n/a n/a
426 5XWJ - ACE THR ARG GLU n/a n/a
427 1V6D - PRO ASP AIB LEU AIB LEU ALA TBF NME n/a n/a
428 1YF4 Ki = 5 nM CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 n/a n/a
429 1S6H - 4BZ C8 H10 N2 O [H]/N=C(c1....
430 1S83 - 4HA C4 H12 N O C(CCO)C[NH....
431 1S5S - PG3 C4 H12 N3 O C(CNC(=[NH....
432 5A09 ic50 = 3.5 nM JJD C23 H18 F3 N3 O4 CC1=C([C@H....
433 5A8X ic50 = 6.5 nM IUY C24 H20 F3 N4 O2 CCOC(=O)C1....
434 5ABW ic50 = 17 nM WQQ C26 H24 Cl N3 O5 S Cc1c(c(on1....
435 5A8Y ic50 = 0.17 nM VBM C23 H16 F3 N7 O2 CC1=C([C@H....
436 5A0B ic50 = 5 nM JJX C29 H29 F3 N6 O2 CC1=C([C@H....
437 5A8Z ic50 = 28 nM IUL C21 H16 F3 N5 O2 CN1CC2=C([....
438 3Q77 ic50 = 6 nM 2HY C22 H18 F3 N3 O4 CC1=C([C@H....
439 5A0C ic50 = 0.54 nM JJV C21 H15 F3 N4 O3 S CC1=C([C@H....
440 5A0A Ki = 15 nM JJS C20 H15 F3 N4 O2 CC1=C([C@H....
441 2AIQ - BEN C7 H8 N2 [H]/N=C(c1....
442 2OQ5 - BEN C7 H8 N2 [H]/N=C(c1....
443 5F03 - 5TA C24 H20 Cl N3 O3 c1cc(cc(c1....
444 2ZA5 Ki = 3.7 nM 2FF C26 H24 N2 O3 c1ccc(cc1)....
445 2FPZ Ki = 110 uM 270 C7 H7 N3 C1=CC2=NC(....
446 2BM2 Ki = 15 nM PM2 C26 H29 N3 O c1ccc(cc1)....
447 3V7T Ki = 62 nM 0GX C23 H28 Br F N2 O2 S CCCOc1c(c(....
448 2ZEB - 11M C23 H24 N2 O2 S2 CSc1c2cccc....
449 4A6L Ki = 10 nM P43 C25 H23 F N2 O2 c1ccc(c(c1....
450 2ZEC - 11N C22 H24 N2 O2 c1ccc(cc1)....
451 4NFE - BEN C7 H8 N2 [H]/N=C(c1....
452 2ANW - BAM C7 H9 N2 c1ccc(cc1)....
453 2ANY - BAM C7 H9 N2 c1ccc(cc1)....
454 5TJX - GBT C29 H33 N7 O3 Cc1c2c(cc(....
455 6O1S - 7SD C23 H25 N7 O Cc1cc(nc(c....
456 6T7P Ki = 0.97 uM MU8 C26 H24 Cl N3 O3 c1ccc(cc1)....
457 6QFE ic50 = 0.08 uM J08 C23 H22 N6 O [H]/N=C(/c....
458 6B74 - BEN C7 H8 N2 [H]/N=C(c1....
459 1A0J - BEN C7 H8 N2 [H]/N=C(c1....
460 2ZGJ - SER SER GLY LYS VAL PRO LEU SER n/a n/a
461 2ZGH - SER SER GLY LYS VAL PRO LEU n/a n/a
462 2BDG - PBZ C7 H10 N3 c1cc(ccc1C....
463 5Y9L ic50 = 1.9 uM 8R3 C24 H28 Cl N5 O5 CN(C)/N=C1....
464 5YJK ic50 = 0.82 uM 8VX C24 H30 Cl N5 O5 S CN(C)/N=C1....
465 5FAH ic50 = 0.7 uM 5VT C26 H29 N3 O3 COc1ccc(cc....
466 3TJV - PRO THR SER TYR ALA GLY ASP ASP SER GLY n/a n/a
467 6AHS ic50 = 1.5 uM 9YO C19 H18 Cl N3 O2 S Cc1ccc2c(c....
468 5ZFI ic50 = 1.2 uM 9C9 C26 H29 Cl2 N7 O2 Cn1cc(cn1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 505; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 505 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 505; Similar ligands found: 628
No: Ligand Similarity coefficient
1 CLU 0.9406
2 LAO 0.9394
3 F06 0.9380
4 P7Y 0.9342
5 S3C 0.9337
6 BY5 0.9334
7 AMQ 0.9326
8 DC5 0.9312
9 97T 0.9284
10 2CL 0.9274
11 J9Q 0.9242
12 X04 0.9239
13 KTW 0.9210
14 ESI 0.9209
15 512 0.9200
16 ESP 0.9196
17 BZ2 0.9192
18 TB8 0.9186
19 NFM 0.9176
20 1F1 0.9175
21 IAC 0.9173
22 52C 0.9165
23 0HN 0.9162
24 CFA 0.9158
25 61M 0.9154
26 JTH 0.9152
27 DHY 0.9152
28 57O 0.9149
29 ESX 0.9148
30 15N 0.9147
31 5OO 0.9145
32 STT 0.9139
33 BPY 0.9124
34 GDE 0.9121
35 2HC 0.9120
36 9KH 0.9119
37 0FK 0.9118
38 PO6 0.9118
39 6NT 0.9115
40 LYL 0.9115
41 FP1 0.9112
42 N2Z 0.9110
43 JRB 0.9110
44 4KL 0.9109
45 KP6 0.9109
46 TLM 0.9102
47 N3W 0.9092
48 JAW 0.9091
49 3NY 0.9090
50 JND 0.9090
51 PLP 0.9088
52 0HO 0.9087
53 3A9 0.9086
54 S2P 0.9083
55 2ZM 0.9079
56 1A7 0.9077
57 PRZ 0.9075
58 0JD 0.9074
59 NQH 0.9072
60 FDR 0.9072
61 SHI 0.9072
62 261 0.9071
63 R9S 0.9071
64 ASC 0.9068
65 JB8 0.9066
66 NLA 0.9065
67 KYA 0.9062
68 PLR 0.9057
69 1XA 0.9056
70 F69 0.9054
71 TSS 0.9050
72 6DP 0.9045
73 4WL 0.9045
74 ABI 0.9043
75 8WT 0.9042
76 INO 0.9042
77 XIZ 0.9042
78 6NI 0.9037
79 BRH 0.9037
80 C2Y 0.9036
81 8HC 0.9030
82 PJW 0.9027
83 TYL 0.9024
84 BSX 0.9023
85 A9P 0.9021
86 67Y 0.9021
87 IOS 0.9020
88 54X 0.9019
89 EVF 0.9018
90 BDP 0.9018
91 MQB 0.9017
92 NAG 0.9016
93 FWD 0.9016
94 AKG 0.9016
95 BNF 0.9016
96 JDN 0.9014
97 OMD 0.9012
98 ZYR 0.9010
99 ICO 0.9006
100 4P5 0.9006
101 TCA 0.9006
102 HWD 0.9005
103 EXD 0.9004
104 Z5P 0.9003
105 8WO 0.9003
106 ARP 0.9000
107 DHC 0.8999
108 APS 0.8999
109 CH9 0.8998
110 92P 0.8998
111 S0G 0.8991
112 HJH 0.8990
113 2K8 0.8988
114 HPT 0.8983
115 BGC 0.8983
116 ONR 0.8981
117 LDP 0.8981
118 AM1 0.8980
119 NFA 0.8979
120 2LP 0.8978
121 HJ8 0.8978
122 R20 0.8976
123 MSR 0.8975
124 36E 0.8974
125 QMS 0.8973
126 3RI 0.8971
127 MAJ 0.8971
128 HHS 0.8970
129 JZ4 0.8970
130 KG1 0.8970
131 DEE 0.8968
132 VXX 0.8968
133 0F9 0.8965
134 PMP 0.8965
135 A5E 0.8964
136 B4O 0.8963
137 MP5 0.8963
138 9ZE 0.8963
139 PRA 0.8962
140 6FZ 0.8961
141 DNA 0.8961
142 SHA 0.8960
143 LNR 0.8958
144 DHB 0.8958
145 4XV 0.8953
146 HHR 0.8953
147 23J 0.8952
148 S7B 0.8952
149 X1P 0.8950
150 0W1 0.8949
151 NVU 0.8948
152 5NS 0.8947
153 ODO 0.8944
154 5RO 0.8942
155 BM3 0.8942
156 S3B 0.8941
157 G6P 0.8937
158 ICB 0.8933
159 HSX 0.8932
160 PXP 0.8930
161 IWD 0.8929
162 K97 0.8929
163 PRY 0.8928
164 FTV 0.8927
165 XIY 0.8927
166 CHB 0.8926
167 2HO 0.8926
168 AX3 0.8926
169 GO2 0.8924
170 92K 0.8923
171 DDU 0.8921
172 93K 0.8921
173 P80 0.8920
174 NCV 0.8920
175 EOL 0.8919
176 L5V 0.8918
177 AOT 0.8918
178 CCV 0.8917
179 BWD 0.8916
180 I4D 0.8914
181 258 0.8913
182 DNC 0.8913
183 PRF 0.8912
184 PH2 0.8911
185 293 0.8910
186 B2Y 0.8910
187 HA5 0.8907
188 NBG 0.8906
189 PHE 0.8905
190 GJP 0.8905
191 4ZA 0.8905
192 HFA 0.8902
193 2BG 0.8901
194 LIP 0.8900
195 2LY 0.8899
196 CWD 0.8897
197 2CZ 0.8897
198 VNL 0.8896
199 F12 0.8896
200 GWM 0.8893
201 6J9 0.8893
202 4XS 0.8893
203 G1P 0.8893
204 S24 0.8893
205 YF3 0.8893
206 8GK 0.8890
207 PPY 0.8890
208 1LN 0.8890
209 DPN 0.8888
210 OHP 0.8888
211 3C4 0.8888
212 49O 0.8886
213 M5H 0.8885
214 OGA 0.8885
215 ZON 0.8884
216 8U3 0.8884
217 L21 0.8883
218 4ME 0.8879
219 CPZ 0.8879
220 ZZZ 0.8878
221 GCU 0.8877
222 2O6 0.8875
223 DI6 0.8875
224 HPP 0.8875
225 N1E 0.8874
226 TRP 0.8874
227 DHK 0.8872
228 BEA 0.8870
229 BCK 0.8870
230 UFO 0.8869
231 QUS 0.8869
232 HCI 0.8868
233 3AL 0.8868
234 B40 0.8866
235 N7I 0.8865
236 HC4 0.8865
237 QMP 0.8865
238 SKM 0.8864
239 JF1 0.8864
240 AEG 0.8864
241 BNL 0.8863
242 LZ2 0.8863
243 K3Q 0.8861
244 E1T 0.8860
245 AY4 0.8860
246 G3F 0.8859
247 4LW 0.8859
248 XFE 0.8857
249 1BN 0.8857
250 EYV 0.8856
251 YO5 0.8855
252 8NX 0.8855
253 QX4 0.8855
254 HQJ 0.8855
255 MPK 0.8851
256 8S0 0.8851
257 PIM 0.8851
258 36Y 0.8850
259 UFV 0.8848
260 4FA 0.8847
261 3Z8 0.8847
262 22L 0.8845
263 9TW 0.8845
264 GAL 0.8844
265 LGC 0.8844
266 4NC 0.8843
267 9FE 0.8843
268 5NI 0.8843
269 4BY 0.8842
270 LSQ 0.8842
271 1M2 0.8842
272 X0V 0.8841
273 209 0.8840
274 N8Y 0.8840
275 6VD 0.8840
276 JR2 0.8839
277 MQG 0.8838
278 QSH 0.8838
279 PFF 0.8837
280 NCT 0.8837
281 QBM 0.8837
282 UNJ 0.8837
283 SLS 0.8836
284 4AA 0.8836
285 2IT 0.8835
286 MS9 0.8833
287 268 0.8831
288 12T 0.8830
289 NYL 0.8830
290 GCS 0.8830
291 AMS 0.8830
292 4RU 0.8830
293 GDL 0.8829
294 SBK 0.8828
295 PBA 0.8828
296 3ZB 0.8827
297 TSR 0.8827
298 TYR 0.8825
299 5OB 0.8825
300 2AL 0.8825
301 BG6 0.8825
302 DGL 0.8825
303 BZ3 0.8824
304 MPV 0.8824
305 TU0 0.8823
306 TT4 0.8822
307 EMZ 0.8822
308 GZL 0.8822
309 GLC 0.8821
310 6HP 0.8820
311 2KA 0.8820
312 BQ2 0.8819
313 LT1 0.8817
314 P81 0.8816
315 AIN 0.8815
316 TYE 0.8814
317 JF2 0.8814
318 N2I 0.8814
319 HL4 0.8813
320 68A 0.8813
321 LVD 0.8812
322 TTY 0.8811
323 428 0.8811
324 SQ4 0.8811
325 KTA 0.8810
326 EVA 0.8809
327 MR1 0.8808
328 SYA 0.8807
329 IPD 0.8806
330 HPS 0.8806
331 PAC 0.8806
332 IHB 0.8806
333 1L5 0.8804
334 3IT 0.8803
335 O2Y 0.8802
336 27B 0.8801
337 9BF 0.8801
338 2HU 0.8800
339 P9P 0.8800
340 HX4 0.8800
341 K7M 0.8799
342 HHT 0.8799
343 FK8 0.8798
344 PHU 0.8798
345 K5W 0.8797
346 YZM 0.8796
347 PH3 0.8796
348 UAN 0.8796
349 M6P 0.8795
350 8XL 0.8793
351 MYJ 0.8793
352 R9Y 0.8792
353 A9O 0.8792
354 ENO 0.8790
355 6ME 0.8790
356 CPW 0.8790
357 5WU 0.8789
358 F4E 0.8788
359 9FL 0.8786
360 M3Q 0.8785
361 8ZE 0.8785
362 MMS 0.8785
363 IWT 0.8783
364 8XQ 0.8782
365 BNX 0.8782
366 DNF 0.8781
367 URS 0.8778
368 MOK 0.8778
369 TWO 0.8777
370 L22 0.8777
371 KF5 0.8776
372 GT0 0.8775
373 IOP 0.8775
374 GLU 0.8774
375 3HA 0.8772
376 M4T 0.8769
377 IBM 0.8769
378 YRL 0.8769
379 2FY 0.8768
380 4SX 0.8767
381 Q6T 0.8767
382 BCU 0.8765
383 DAH 0.8765
384 0P6 0.8764
385 PZI 0.8763
386 A29 0.8762
387 DTY 0.8759
388 363 0.8758
389 4HP 0.8758
390 A1Y 0.8757
391 5WX 0.8757
392 F31 0.8756
393 GF4 0.8756
394 1WC 0.8755
395 V1T 0.8755
396 SNU 0.8754
397 IPT 0.8751
398 44V 0.8750
399 NNO 0.8750
400 42C 0.8749
401 6TZ 0.8749
402 F5C 0.8749
403 CMU 0.8747
404 H5B 0.8747
405 8NB 0.8747
406 E4P 0.8747
407 M3H 0.8746
408 2HG 0.8746
409 5RN 0.8745
410 MIG 0.8745
411 NDG 0.8743
412 FF2 0.8742
413 M4E 0.8742
414 RM1 0.8742
415 ALX 0.8740
416 R2P 0.8740
417 XDK 0.8739
418 TZE 0.8738
419 NBV 0.8738
420 ADA 0.8738
421 OA3 0.8737
422 GCB 0.8736
423 SHG 0.8735
424 SG2 0.8735
425 D6G 0.8733
426 DBH 0.8733
427 0LH 0.8732
428 KYN 0.8732
429 5XC 0.8730
430 H7Y 0.8730
431 YSO 0.8726
432 FOT 0.8725
433 PZP 0.8725
434 PMF 0.8725
435 7MX 0.8724
436 AKH 0.8724
437 SKF 0.8721
438 FHB 0.8720
439 7WR 0.8720
440 NOJ 0.8719
441 XQI 0.8719
442 3VX 0.8714
443 BK9 0.8714
444 YTX 0.8712
445 IFP 0.8711
446 4A3 0.8710
447 OQC 0.8710
448 CN0 0.8709
449 15L 0.8709
450 3H2 0.8709
451 MD6 0.8708
452 PQ0 0.8707
453 GVG 0.8707
454 RUY 0.8707
455 PBN 0.8706
456 TYC 0.8706
457 KBG 0.8704
458 ALE 0.8704
459 J6W 0.8702
460 SEP 0.8701
461 H33 0.8700
462 PIY 0.8700
463 IV2 0.8700
464 B62 0.8699
465 ABF 0.8698
466 CP7 0.8697
467 NGA 0.8697
468 KGK 0.8697
469 C1M 0.8697
470 QY9 0.8695
471 HA7 0.8695
472 ISD 0.8695
473 EGR 0.8694
474 NOK 0.8693
475 3PG 0.8693
476 RP5 0.8692
477 GV9 0.8692
478 2D0 0.8690
479 XX2 0.8690
480 HQD 0.8690
481 CXP 0.8690
482 1QP 0.8689
483 GO8 0.8688
484 K82 0.8688
485 9KT 0.8687
486 EKZ 0.8685
487 2H5 0.8685
488 4R1 0.8685
489 B85 0.8684
490 TFU 0.8683
491 7VP 0.8682
492 GTR 0.8682
493 2FQ 0.8680
494 B57 0.8680
495 3LJ 0.8678
496 2F6 0.8677
497 3Y7 0.8676
498 2EC 0.8676
499 ASO 0.8675
500 ZME 0.8674
501 DQU 0.8673
502 A5P 0.8672
503 1HN 0.8670
504 BPW 0.8669
505 TZF 0.8668
506 DHS 0.8667
507 1SS 0.8665
508 G2F 0.8664
509 2FG 0.8663
510 0N7 0.8660
511 NID 0.8660
512 OTR 0.8659
513 M2K 0.8658
514 SR1 0.8657
515 9UL 0.8654
516 GLN 0.8654
517 F52 0.8654
518 FGZ 0.8654
519 S0E 0.8653
520 HIS 0.8653
521 M1Z 0.8653
522 CR1 0.8653
523 C9E 0.8652
524 8W9 0.8652
525 4FH 0.8651
526 3HM 0.8650
527 8CM 0.8650
528 9R5 0.8647
529 JLZ 0.8646
530 DQA 0.8645
531 QPR 0.8643
532 GL1 0.8643
533 GXD 0.8643
534 3B4 0.8641
535 LI6 0.8640
536 4BL 0.8640
537 1IT 0.8640
538 LZM 0.8639
539 I3A 0.8638
540 4BF 0.8636
541 IFL 0.8635
542 BMA 0.8634
543 82I 0.8630
544 SOR 0.8630
545 NDM 0.8630
546 AHC 0.8630
547 N2M 0.8629
548 SYC 0.8627
549 SVD 0.8622
550 PXL 0.8622
551 4LV 0.8622
552 A2G 0.8621
553 TOH 0.8621
554 TPA 0.8620
555 XHP 0.8620
556 JG8 0.8620
557 B56 0.8620
558 ZEC 0.8617
559 44W 0.8616
560 GP1 0.8615
561 CXH 0.8614
562 5WY 0.8613
563 264 0.8613
564 PEY 0.8610
565 CWS 0.8610
566 S2G 0.8610
567 MAN 0.8609
568 GRF 0.8608
569 28N 0.8607
570 X0U 0.8601
571 KUF 0.8600
572 APZ 0.8600
573 GZ2 0.8598
574 PLP PMP 0.8597
575 PHI 0.8597
576 PD2 0.8597
577 OTW 0.8595
578 LCN 0.8591
579 9CA 0.8590
580 F9Y 0.8590
581 HG3 0.8588
582 HHA 0.8588
583 5VL 0.8588
584 4Z3 0.8586
585 0BP 0.8582
586 YOF 0.8580
587 JYT 0.8579
588 MXD 0.8579
589 60Q 0.8578
590 4JT 0.8578
591 6Q3 0.8575
592 3IL 0.8575
593 VOH 0.8574
594 BHA 0.8574
595 M3S 0.8573
596 DMJ 0.8572
597 149 0.8572
598 BDF 0.8571
599 61O 0.8570
600 AC2 0.8569
601 CKX 0.8565
602 GIV 0.8561
603 6J5 0.8561
604 ALL 0.8559
605 CXF 0.8559
606 NGT 0.8557
607 3MG 0.8555
608 E1K 0.8553
609 AA 0.8550
610 5GT 0.8548
611 GCO 0.8545
612 39O 0.8544
613 QIC 0.8544
614 FEH 0.8544
615 ZXD 0.8543
616 XXG 0.8543
617 I4B 0.8542
618 N91 0.8538
619 BIO 0.8534
620 0FO 0.8530
621 DHR 0.8530
622 GYE 0.8529
623 MVN 0.8529
624 FHC 0.8523
625 MBG 0.8521
626 327 0.8519
627 DGN 0.8513
628 9GP 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SQA; Ligand: UI1; Similar sites found with APoc: 19
This union binding pocket(no: 1) in the query (biounit: 1sqa.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 2EC9 24X 46.5306
2 3VXE DPN PRO ARG 47.3469
3 2A2X NA9 47.3469
4 2A2X NA9 47.3469
5 2ANK N12 47.3469
6 1O0D 163 47.3469
7 1O0D 163 47.3469
8 2FES 3SP 47.3469
9 2FEQ 34P 47.3469
10 2FEQ 34P 47.3469
11 1NZQ 162 47.3469
12 2ANM CDO 47.3469
13 1C4V IH2 47.3469
14 1NFU RRP 48.1633
15 2VH6 GSV 48.1633
16 4BTI 7R9 48.1633
17 1SL3 170 48.5714
18 1ETS MID 48.9796
19 1BHX R56 49.6599
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