Receptor
PDB id Resolution Class Description Source Keywords
4IBM 1.8 Å EC: 2.7.10.1 CRYSTAL STRUCTURE OF INSULIN RECEPTOR KINASE DOMAIN IN COMPL INHIBITOR IRFIN-1 HOMO SAPIENS IRK KINASE ATP BINDING PHOSPHORYLATION MEMBRANE TRANSFETRANSFERASE INHIBITOR COMPLEX
Ref.: A HIGHLY SELECTIVE DUAL INSULIN RECEPTOR (IR)/INSUL GROWTH FACTOR 1 RECEPTOR (IGF-1R) INHIBITOR DERIVED EXTRACELLULAR SIGNAL-REGULATED KINASE (ERK) INHIBIT J.BIOL.CHEM. V. 288 28068 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IR1 A:1301;
B:1301;
Valid;
Valid;
none;
none;
ic50 = 1.8 uM
326.312 C18 H10 N6 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EKK 2.1 Å EC: 2.7.10.1 INSULIN RECEPTOR KINASE COMPLEXED WITH AN INHIBITOR HOMO SAPIENS INSULIN TYROSINE KINASE ATP-BINDING CARBOHYDRATE METABOLICLEAVAGE ON PAIR OF BASIC RESIDUES DIABETES MELLITUS DISEMUTATION GLYCOPROTEIN KINASE MEMBRANE NUCLEOTIDE-BINDINPHOSPHOPROTEIN RECEPTOR TRANSFERASE TRANSMEMBRANE TYROSPROTEIN KINASE
Ref.: DISCOVERY OF 4,6-BIS-ANILINO-1H-PYRROLO[2,3-D]PYRIM POTENT INHIBITORS OF THE IGF-1R RECEPTOR TYROSINE K BIOORG.MED.CHEM.LETT. V. 19 469 2009
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 33 families.
1 4IBM ic50 = 1.8 uM IR1 C18 H10 N6 O c1ccc(cc1)....
2 5HHW - 60O C26 H33 N5 O2 c1cc(cc(c1....
3 1I44 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
4 3EKK ic50 = 2 nM GS2 C27 H27 F N8 O3 CNC(=O)c1c....
5 4XLV - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5E1S Kd = 12 nM 5JA C29 H37 N9 O C[C@@H]1Cc....
7 3EKN ic50 = 2 nM GS3 C27 H31 F N8 O2 CC(C)N1CCN....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3D94 ic50 = 118 nM D94 C30 H31 N7 CN1CCN(CC1....
2 2OJ9 ic50 = 0.39 uM BMI C22 H19 N7 O Cc1cc(cc2c....
3 3I81 ic50 = 13 nM EBI C23 H24 F N9 O C[C@]1(CCC....
4 5HZN ic50 = 0.06 uM 66A C27 H29 N5 O c1ccc(cc1)....
5 4D2R ic50 = 3.3 uM DYK C24 H26 N6 O2 CN1CCC(CC1....
6 3O23 ic50 = 0.5 uM MQY C21 H16 F3 N3 O4 S C[C@H]1C(=....
7 3NW6 ic50 = 7 nM LGW C22 H21 F N8 O c1cc2c(nc(....
8 3NW5 ic50 = 8400 nM LGX C22 H21 F N8 O c1cc2c(nc(....
9 2ZM3 ic50 = 2.42 uM 575 C21 H20 Br N3 O2 c1cc(ccc1C....
10 1JQH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
11 3NW7 ic50 = 5.3 nM LGV C19 H17 F N8 O c1cc2c(nc(....
12 4IBM ic50 = 1.8 uM IR1 C18 H10 N6 O c1ccc(cc1)....
13 5HHW - 60O C26 H33 N5 O2 c1cc(cc(c1....
14 1I44 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
15 3EKK ic50 = 2 nM GS2 C27 H27 F N8 O3 CNC(=O)c1c....
16 4XLV - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
17 5E1S Kd = 12 nM 5JA C29 H37 N9 O C[C@@H]1Cc....
18 3EKN ic50 = 2 nM GS3 C27 H31 F N8 O2 CC(C)N1CCN....
50% Homology Family (791)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5UGX - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3B2T - M33 C11 H17 N5 O9 P2 C[P@](=O)(....
3 1OEC - AA2 C25 H30 Cl N5 O CC(C)(c1cc....
4 4J96 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
5 2PZP - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 4J98 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 2PVY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
8 2PY3 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
9 2PZ5 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
10 2PWL - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
11 5UGL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
12 5UI0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
13 3CLY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
14 3RI1 ic50 = 1.23 uM 3RH C18 H15 N3 c1ccc(cc1)....
15 1Y6B ic50 = 38 nM AAX C25 H24 N4 O4 S COc1ccc(cc....
16 3VHE ic50 = 6.2 nM 42Q C21 H15 F4 N5 O2 Cn1ccc2c1c....
17 1Y6A ic50 = 0.022 uM AAZ C23 H21 N3 O4 S CCS(=O)(=O....
18 3IK3 ic50 = 2 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
19 3QRJ ic50 = 4 nM 919 C30 H28 F N7 O3 CC(C)(C)c1....
20 3OY3 ic50 = 35.8 nM XY3 C29 H31 F3 N6 O3 Cc1ccc(cc1....
21 5HU9 ic50 = 25 nM 66K C32 H36 F3 N5 O3 Cc1ccc(cc1....
22 2G2H Ki ~ 1 uM P16 C21 H16 Cl2 N4 O2 CN1c2c(cnc....
23 6BL8 - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
24 3PYY - 3YY C18 H13 F N4 O2 c1ccc(cc1)....
25 1OPJ - MYR C14 H28 O2 CCCCCCCCCC....
26 3CS9 ic50 < 33 uM NIL C28 H22 F3 N7 O Cc1ccc(cc1....
27 3MSS - STI C29 H31 N7 O Cc1ccc(cc1....
28 6NPV ic50 = 0.00000001 M KWP C17 H16 Cl2 N4 O2 c1cc(c(cc1....
29 3KFA ic50 = 25 nM B91 C29 H25 F3 N8 O Cc1ccc(cc1....
30 3MS9 - MS9 C8 H8 Cl N O2 COC(=O)c1c....
31 6NPE ic50 = 0.00000001 M KWD C12 H7 Cl2 N3 O S c1cc(c(cc1....
32 2GQG - 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
33 4WA9 Ki = 3800 pM AXI C22 H18 N4 O S CNC(=O)c1c....
34 4XLI Kd = 0.17 nM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
35 2HYY ic50 = 170 nM STI C29 H31 N7 O Cc1ccc(cc1....
36 2HZI ic50 = 70 nM JIN C21 H15 Cl2 F N4 O Cc1cc(ccc1....
37 3KF4 ic50 < 0.5 nM B90 C23 H22 N7 O P Cc1ccc2c(c....
38 3K5V - STI C29 H31 N7 O Cc1ccc(cc1....
39 2HZ0 ic50 = 330 nM GIN C23 H22 F3 N3 O2 CCCc1ccc(c....
40 6HD4 - FYW C21 H18 F3 N5 O3 c1cc(ccc1N....
41 3UE4 - DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
42 6NPU ic50 = 0.00000001 M KWV C11 H11 Cl2 N3 O CC(=O)NC1=....
43 2E2B ic50 = 11 nM 406 C30 H31 F3 N8 O Cc1ccc(cc1....
44 4TWP Ki = 100 pM AXI C22 H18 N4 O S CNC(=O)c1c....
45 2V7A Kd = 0.005 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
46 3QRI ic50 = 0.8 nM 919 C30 H28 F N7 O3 CC(C)(C)c1....
47 1FPU Ki = 37 nM PRC C22 H18 N6 O Cc1ccc(cc1....
48 6HD6 - FYH C19 H19 F3 N2 O3 c1cc(cc(c1....
49 3OXZ ic50 = 8.6 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
50 2QOH - P3Y C22 H20 N4 O2 CN(C)C(=O)....
51 1IEP ic50 = 100 nM STI C29 H31 N7 O Cc1ccc(cc1....
52 2F4J - VX6 C23 H28 N8 O S Cc1cc([nH]....
53 3QRK ic50 = 57 nM 9DP C24 H25 Cl2 N5 O3 CC(C)(C)c1....
54 2HIW ic50 = 8 nM 7MP C22 H18 F3 N6 O2 Cc1ccc(cc1....
55 2Z60 - P3Y C22 H20 N4 O2 CN(C)C(=O)....
56 5NK3 Kd = 38.02 nM 92Q C22 H22 Cl N5 O2 S Cc1cccc(c1....
57 5NKB Kd = 0.759 nM 8ZT C25 H28 Cl N5 O3 S Cc1cccc(c1....
58 5IA3 Kd = 46 nM P17 C21 H16 Cl2 N4 O S CN1c2c(cnc....
59 5I9V - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
60 5NK8 Kd = 0.229 uM 90Z C27 H32 Cl N5 O3 S Cc1cccc(c1....
61 5I9Z Kd = 9 nM 627 C26 H30 N6 O3 CN1CCN(CC1....
62 5IA5 Kd = 25 nM GV0 C33 H37 F2 N7 O4 CN1CCN(CC1....
63 5I9W - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
64 5NK4 Kd = 1.995 nM 90E C23 H22 Cl F2 N5 O2 S Cc1cccc(c1....
65 5IA2 Kd = 19 nM L66 C22 H19 N5 O4 Cc1ccc(cc1....
66 5NKA Kd = 3.47 uM 91H C25 H25 Cl N4 O4 S Cc1cccc(c1....
67 5NKI Kd = 18.62 nM 8ZW C22 H23 Cl N4 O4 S2 Cc1cccc(c1....
68 5NK6 Kd = 0.158 uM 90W C24 H25 Cl N4 O3 S Cc1cccc(c1....
69 5I9X Kd = 30 nM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
70 6FNG Kd = 73 nM DWT C26 H20 F3 N7 O Cc1ccc(cc1....
71 5NKH Kd = 25.7 nM 8ZQ C29 H29 Cl N6 O2 S Cc1cccc(c1....
72 5IA1 Kd = 530 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
73 5NK2 Kd = 0.182 uM 8ZZ C23 H23 Cl F N5 O2 S Cc1cccc(c1....
74 5IA0 Kd = 187 nM A5B C27 H20 Cl F N4 O4 COc1cccc(c....
75 5I9Y Kd = 2.8 nM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
76 5NK9 Kd = 0.724 uM 912 C25 H29 Cl N4 O3 S Cc1cccc(c1....
77 1MQB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
78 5NK5 - 90K C24 H20 Cl N5 O2 S Cc1cccc(c1....
79 5NKG Kd = 20.89 nM 8ZK C25 H28 Cl N5 O2 S CCc1cc(cc(....
80 5NJZ Kd = 16.6 nM 8ZH C23 H24 Cl N5 O2 S Cc1cccc(c1....
81 6FNH - DXK C11 H10 N6 Cn1c2c(cn1....
82 5NKF - 8ZN C24 H23 Cl F3 N5 O2 S Cc1cccc(c1....
83 5NK0 - 91E C23 H26 Cl N5 O2 S Cc1cccc(c1....
84 5NKE - 90B C23 H23 Br Cl N5 O2 S Cc1cccc(c1....
85 5NK7 Kd = 0.467 uM 8ZZ C23 H23 Cl F N5 O2 S Cc1cccc(c1....
86 5NK1 - 90N C22 H19 Cl N8 O2 S Cc1cccc(c1....
87 5NKD Kd = 26.3 nM 91K C24 H23 Cl N4 O4 S Cc1cccc(c1....
88 6FNF Kd = 13 nM DXH C26 H20 F3 N7 O Cc1ccc(cc1....
89 5NKC Kd = 18.62 nM 90T C23 H21 Cl N4 O4 S Cc1cccc(c1....
90 5IA4 Kd = 52 nM 88Z C34 H34 F2 N4 O6 COc1cc2c(c....
91 5BMM Ki = 0.01 uM FUM ALC PFF PPN ORN n/a n/a
92 3G6H ic50 = 4.6 nM G6H C32 H28 F3 N7 O4 Cc1ccc(cc1....
93 4FIC ic50 = 20 uM 0UL C11 H9 N5 c1ccc(cc1)....
94 3DQX - AMP C10 H14 N5 O7 P c1nc(c2c(n....
95 4MXO Kd = 0.73 nM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
96 3F6X - IHH C22 H19 N7 c1ccc2c(c1....
97 3G6G ic50 = 18 nM G6G C35 H37 N9 O2 Cc1ccc(cc1....
98 3U51 ic50 = 25 uM 08X C38 H49 N9 O7 c1ccc(cc1)....
99 3F3T ic50 = 64.1 uM 1AU C24 H25 N5 O CC(C)(C)c1....
100 3EL8 ic50 = 25 nM PD5 C22 H20 F3 N7 O CC(C)n1c2c....
101 4LGG ic50 = 4 nM VGG C17 H21 N5 Cc1cccc(c1....
102 2OIQ Kd = 42 uM STI C29 H31 N7 O Cc1ccc(cc1....
103 4YBK Kd = 15 nM 4B7 C27 H29 N7 O3 S Cc1nc(cc(n....
104 1YOL - S03 C25 H27 N5 O2 COc1cccc(c....
105 3F3U ic50 < 1 uM 1AW C20 H23 N5 O CC(C)(C)c1....
106 3U4W ic50 = 0.13 uM 08L C36 H46 N8 O8 c1ccc(cc1)....
107 4O2P Ki = 0.2 uM 11V C25 H27 Cl N6 O S c1ccc(cc1)....
108 2BDJ ic50 = 0.00045 uM HET C26 H30 N5 O2 P CP(=O)(C)c....
109 2BDF ic50 = 0.067 uM 24A C20 H28 N6 O5 P2 CCn1cnc2c1....
110 3GEQ - PP2 C15 H17 Cl N5 CC(C)(C)n1....
111 3EN6 ic50 = 0.235 uM KS5 C17 H16 N6 CC(C)n1c2c....
112 3UQG - B5A C11 H16 N6 c1c2c(ncnc....
113 3UQF Ki = 0.2 uM BK5 C20 H21 N5 O CCOc1ccc2c....
114 4U5J ic50 = 2.92 uM RXT C17 H18 N6 c1c[nH]c2c....
115 3G5D ic50 = 0.0004 uM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
116 3DQW - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
117 5HES ic50 = 4 nM 032 C23 H18 Cl F2 N3 O3 S CCCS(=O)(=....
118 6JUT ic50 = 2.1 nM C9O C21 H14 Br F2 N7 O3 S COc1c2cc(c....
119 4ZSA ic50 = 15 nM 4UT C27 H29 N5 O2 CCN1CCN(CC....
120 5Z0S - 960 C16 H11 Cl N8 O2 S Cn1cc(cn1)....
121 6ITJ ic50 = 10.8 nM AXU C21 H17 N5 O2 Cc1ccc2c(c....
122 5B7V ic50 = 9.3 nM LWJ C20 H16 N6 O Cc1[nH]c2c....
123 3JS2 - VM1 C10 H7 N O2 S c1cc(sc1)c....
124 5A4C Kd = 5.7 nM XOJ C27 H39 N7 O3 CCN(CC)CCC....
125 5O4A - 9K8 C19 H20 F N5 O7 S CCc1ccc(cc....
126 5AM7 Kd = 64.5 nM 38O C21 H21 F N6 O CN1CCN(CC1....
127 1FGI - SU1 C17 H16 N2 O3 Cc1c[nH]c(....
128 4V04 Kd = 7.7 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
129 4RWL Kd = 8 nM 3ZC C26 H25 N3 O4 CNC(=O)c1c....
130 4NKS Kd = 69.1 nM 2M2 C20 H21 N7 O Cc1cc(on1)....
131 4F64 ic50 = 63 nM 0S8 C16 H20 Br N7 O2 Cc1cc(on1)....
132 5EW8 - 5SF C25 H30 N6 O2 CC(C)NCCN(....
133 4RWJ Kd = 2 nM 66T C26 H33 N5 O3 C[C@@H]1CN....
134 3RHX ic50 = 0.84 uM 3RH C18 H15 N3 c1ccc(cc1)....
135 4NKA Kd = 447 nM 2K7 C22 H25 N7 O3 Cc1cc(on1)....
136 2FGI Ki = 36.4 nM PD1 C28 H41 N7 O3 CCN(CC)CCC....
137 3C4F ic50 = 1.9 uM C4F C15 H14 N2 O COc1cccc(c....
138 6MZQ ic50 = 3.9 nM TZ0 C22 H22 N6 O3 COc1cc(cc(....
139 1AGW - SU2 C20 H21 N3 O2 c1ccc2c(c1....
140 5UR1 ic50 = 1.06 nM YY9 C31 H35 Cl2 N7 O4 CN(C)C/C=C....
141 4F65 ic50 = 2.5 nM 0S9 C20 H20 Br N7 O Cc1cc(on1)....
142 5AM6 Kd = 185 nM 38O C21 H21 F N6 O CN1CCN(CC1....
143 2OH4 ic50 = 3.5 nM GIG C23 H17 F4 N5 O4 COC(=O)Nc1....
144 3CP9 - C19 C24 H23 N5 O CC1=C(C(=O....
145 6GQO - F82 C25 H27 N5 O5 CC(C)n1cc(....
146 3BE2 ic50 = 2 nM RAJ C29 H29 F3 N6 O Cc1ccc(cc1....
147 2P2H ic50 = 68 nM 994 C23 H22 N6 O3 COc1cc(cc(....
148 4AG8 Ki = 1.1 nM AXI C22 H18 N4 O S CNC(=O)c1c....
149 3CPC - C52 C21 H15 F3 N4 O CC1=C(C(=O....
150 6GQQ - F8B C23 H24 N6 O4 CC(C)c1cn(....
151 3CJG - KIM C22 H24 N6 O3 Cc1c2ccc(c....
152 3VO3 ic50 = 1.4 nM 0KF C22 H21 N7 O3 Cc1cc(n(n1....
153 3VNT ic50 = 2.2 nM 0JA C27 H19 Cl F N5 O3 S c1cc(c(c(c....
154 3WZE Kd = 33 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
155 1YWN ic50 ~ 0.003 uM LIF C27 H19 F4 N5 O3 COc1ccc(cc....
156 3WZD Kd = 2.1 nM LEV C21 H19 Cl N4 O4 COc1cc2c(c....
157 5EW3 ic50 = 0.0012 uM 5T2 C20 H16 F3 N3 O c1ccc(c(c1....
158 3CJF ic50 = 6.3 nM SAV C21 H22 N6 O3 Cc1c2ccc(c....
159 2QU6 Ki = 3 nM 857 C26 H26 Cl N5 O4 CNC(=O)c1c....
160 3U6J - 03X C29 H25 F N4 O5 CC1=C(C(=O....
161 3EWH ic50 = 69 nM K11 C28 H20 F3 N7 O CNc1nccc(n....
162 2P2I ic50 = 38 nM 608 C24 H20 N4 O2 c1ccc(cc1)....
163 3C7Q ic50 = 21 nM XIN C31 H33 N5 O4 CN1CCN(CC1....
164 6GQP - F88 C23 H23 N5 O4 CCn1cc(cn1....
165 6DKI - GOD C20 H19 F5 N4 O4 CNC(=O)c1c....
166 5JFV ic50 = 6 nM 6K1 C23 H21 Cl N6 O2 CC(C)n1cc(....
167 5KMJ - 6UF C20 H17 N3 O S c1ccc2c(c1....
168 6D1Z - FQM C22 H17 Cl N6 O2 c1ccc(cc1)....
169 6D20 - FQG C26 H23 Cl2 N5 O3 CC(C)(CNC(....
170 4YNE - 4EK C21 H18 F N5 c1ccnc(c1)....
171 5KMK - 6UG C20 H13 F5 N2 O Cc1ccc(c(n....
172 4PMM ic50 = 662 nM 31V C27 H26 N8 O2 Cc1cn(cn1)....
173 6NSS ic50 = 1.4 nM L0M C27 H21 N5 O2 Cc1c2nc(c(....
174 4PMP ic50 = 4233 nM 31W C21 H18 F3 N3 O2 S c1cc(cc(c1....
175 5H3Q ic50 = 6 nM 7HF C26 H31 F2 N5 O3 CCOc1c(c(n....
176 6D1Y - FQJ C17 H13 Cl2 N3 O Cc1cc(n(n1....
177 6NSP ic50 = 44.1 pM L0P C24 H20 N4 O2 S Cc1cccn2c1....
178 5KMI - 6UE C25 H20 N4 O Cc1ncc(c(n....
179 6PL1 Kd = 0.00000145 M OOJ C20 H15 F3 N6 O2 S2 CC1=CN2C(=....
180 5KML - 6UH C19 H16 F3 N3 O2 Cc1c(c(no1....
181 4PMT ic50 = 997 nM 31Y C23 H23 N7 O c1cc(cnc1)....
182 5KMM - 6UJ C22 H18 N4 O Cc1ncc(c(n....
183 4YPS - 4F6 C23 H18 F N5 O c1cc(cc(c1....
184 6J5L ic50 = 1.6 nM B9C C24 H27 N7 O2 S CS(=O)(=O)....
185 5JFW ic50 = 62 nM 6K2 C24 H20 N6 O2 CC(C)n1cc(....
186 5JFX ic50 = 6 nM 6K4 C23 H22 Cl N7 O3 CC(C)(CO)n....
187 5KMN - 6UK C20 H17 F3 N4 O Cc1ncc(c(n....
188 5JFS ic50 = 2 nM 6K0 C22 H19 F2 N7 O2 CC(C)n1cc(....
189 6NPT ic50 = 68.3 pM KWY C26 H25 N3 O CC(C)(C)c1....
190 4F1T - H52 C16 H21 N3 O2 S Cc1cncc2c1....
191 4YZN ic50 = 15.4 uM 4K5 C20 H21 F4 N5 O3 COc1cc(c(c....
192 4F1M - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
193 4F1O - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
194 4F0F - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
195 6HZU ic50 = 5.5 nM GYQ C18 H17 N7 O2 c1c2c(nc(n....
196 6N78 Ki = 0.21 nM KEP C18 H13 Cl F2 N6 O2 Cn1cc(c(n1....
197 4IVB Ki = 1.9 nM 1J5 C17 H19 N5 O C[C@H](c1n....
198 4EI4 Ki = 1.8 nM 0Q2 C15 H18 N4 O Cc1nc2cnc3....
199 4IVC Ki = 0.1 nM 1J6 C18 H21 N5 O C[C@H](c1n....
200 3EYG ic50 = 1.6 nM MI1 C16 H20 N6 O C[C@@H]1CC....
201 4K77 Ki = 235 nM 1Q4 C13 H16 N4 O c1nc2c(c(n....
202 4EHZ Ki = 10 nM JAK C14 H17 N5 Cc1nc2cnc3....
203 6N77 Ki = 0.57 nM KEJ C18 H15 Cl N6 O2 Cn1cc(c(n1....
204 5WO4 ic50 = 0.1 nM B7V C17 H18 Cl N5 O3 COc1cc(ccc....
205 6DBN ic50 = 17 nM G4J C18 H21 F2 N7 O Cn1cc(cn1)....
206 6N7C Ki = 0.67 nM KF1 C21 H16 N6 O2 COc1cc2ccc....
207 4I5C Ki = 1.5 nM C5I C15 H15 N7 O c1c[nH]c2c....
208 4IVD Ki = 0.3 nM 15T C19 H23 N5 O C[C@H](c1n....
209 5E1E ic50 = 0.022 uM 5JG C20 H23 Cl F N5 O2 COc1cc(c(c....
210 6N7A Ki = 4.3 nM KEV C19 H17 Cl N6 O2 Cn1cc2cncc....
211 6N7D Ki = 0.3 nM KF4 C18 H14 N8 O2 COc1cc2c(c....
212 6N7B Ki = 0.6 nM KEY C18 H15 Cl N6 O2 Cn1cc(c(n1....
213 4E5W Ki = 22 nM 0NT C21 H28 N6 O CC(C)N1CCC....
214 6BBU ic50 = 0.029 uM D7D C14 H21 N5 O2 S CCCS(=O)(=....
215 5HX8 ic50 = 0.1 nM 66P C18 H21 N5 O c1ccc2c(c1....
216 3EYH ic50 = 20 nM IZA C18 H16 F N3 O CC(C)(C)c1....
217 4E4N Ki = 0.9 nM 0NL C18 H23 N5 O2 CC(C)(C)OC....
218 6AAH - 9T6 C18 H22 N4 O2 c1c[nH]c2c....
219 4E4L Ki = 1.7 nM 0NH C15 H19 N5 O2 S CC1(CCN(CC....
220 4FK6 Ki = 0.2 nM 0UJ C17 H21 N5 O2 S CS(=O)(=O)....
221 6N79 Ki = 0.21 nM KES C17 H11 Cl F2 N6 O2 c1cnc2c(cn....
222 2WGJ Ki = 0.002 uM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
223 4DEH ic50 = 612 nM 0JK C21 H17 N5 O c1ccc(cc1)....
224 4IWD ic50 = 1 nM 1JC C29 H28 N6 O3 S c1ccnc(c1)....
225 3F82 ic50 = 3.9 nM 353 C25 H19 Cl F2 N4 O4 CCOC1=C(C(....
226 5YA5 ic50 = 0.19 uM 6TD C19 H15 N5 O S COc1ccc(cc....
227 4XYF - 44X C24 H22 F N5 O3 Cc1cc(on1)....
228 2RFS - AM8 C23 H22 Cl N3 O3 S Cc1c(c([nH....
229 4R1V ic50 = 400 nM 3E8 C29 H28 N6 O2 CN1CCC(CC1....
230 3CTH ic50 = 0.035 uM 319 C20 H16 F2 N4 O3 c1cc(ccc1C....
231 4AOI Ki = 0.004 uM 4K0 C19 H12 N8 c1cc2c(c[n....
232 3DKC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
233 4XMO ic50 = 2 nM 46G C22 H17 F2 N5 O2 Cc1cc(on1)....
234 4R1Y ic50 < 1 nM 3EH C26 H34 N4 O5 S CCN(CC)CCC....
235 4GG5 ic50 = 0.93 nM 0J3 C22 H22 F3 N5 O2 CN1CCN(CC1....
236 4AP7 Ki = 0.011 uM F47 C17 H12 F N5 O c1cc(ccc1C....
237 6SDD - 353 C25 H19 Cl F2 N4 O4 CCOC1=C(C(....
238 3Q6W Kd = 27 nM Q6W C31 H30 N6 O2 c1ccnc(c1)....
239 3CD8 ic50 = 9 nM L5G C22 H17 N5 O2 COc1ccc2c(....
240 4EEV ic50 = 42 nM L1X C30 H22 F2 N6 O3 CC1=CC=C(C....
241 3RHK ic50 = 520 nM M97 C23 H16 N3 O2 c1ccc2c(c1....
242 4GG7 ic50 = 6.5 nM 0J8 C23 H21 F3 N8 O2 c1cc(cc(c1....
243 3ZZE Ki = 0.0013 uM 6XP C18 H18 Cl N3 O3 Cc1ccc(c2c....
244 3U6I - 044 C30 H27 F N4 O5 CC1=C(C(=O....
245 4DEI ic50 = 1 nM 0JL C23 H22 N6 O3 S Cc1cc(sn1)....
246 2WD1 ic50 = 82 nM ZZY C14 H10 N4 O5 S c1ccc(c(c1....
247 3CE3 ic50 = 1.8 nM 1FN C25 H16 F2 N4 O3 c1cc(ccc1N....
248 3LQ8 ic50 = 0.4 nM 88Z C34 H34 F2 N4 O6 COc1cc2c(c....
249 3EFK Ki = 14 nM MT4 C28 H22 F2 N4 O4 CN1C(=O)C(....
250 3ZCL Ki = 0.0101 uM 5TF C17 H19 N7 C[C@@H](c1....
251 5UAB - 84M C16 H13 N7 O S c1ccn2c(c1....
252 5UAD - 84P C21 H19 N9 O Cn1cc(cn1)....
253 3ZC5 Ki = 0.0103 uM W9Z C20 H17 N7 C[C@@H](c1....
254 3U6H Ki = 1 nM 03X C29 H25 F N4 O5 CC1=C(C(=O....
255 3ZBX Ki = 0.006 uM 6XE C20 H13 F N6 c1cc2cc(cc....
256 1R0P Kd = 10 nM KSA C27 H21 N3 O5 C[C@@]12[C....
257 6SDE - V0L C17 H15 N9 C[C@@H](c1....
258 5HOR ic50 = 6 nM 63K C25 H23 F N8 O2 S2 c1cc(ccc1c....
259 5HO6 ic50 = 204 nM 63K C25 H23 F N8 O2 S2 c1cc(ccc1c....
260 3VW8 - DF6 C26 H23 N3 O4 S COc1cc2c(c....
261 3L8V ic50 = 0.008 uM L8V C23 H16 F3 N5 O2 c1cc(c(nc1....
262 5EYD ic50 = 1 nM 5T1 C23 H22 F N7 O3 C[C@H](c1n....
263 4DEG ic50 = 6 nM 0JJ C19 H16 N8 O S Cc1cc(sn1)....
264 5HLW ic50 = 23 nM 62E C26 H28 N8 O S3 CCN1CCC(CC....
265 5HNI ic50 = 10 nM 63B C20 H14 F N7 O2 S COC(=O)Nc1....
266 3R7O - M61 C28 H32 N6 O5 S CN(C[C@@H]....
267 3DKG - SX8 C18 H13 N7 S Cn1cc(cn1)....
268 5EOB ic50 = 0.24 nM 5QQ C20 H11 F3 N6 c1cc2cc(cc....
269 5HOA ic50 = 64 nM 63K C25 H23 F N8 O2 S2 c1cc(ccc1c....
270 3ZXZ Ki = 0.005 uM KRW C19 H16 N8 O c1cc2cc(cc....
271 3DKF ic50 = 4 nM SX8 C18 H13 N7 S Cn1cc(cn1)....
272 6SDC - 88Z C34 H34 F2 N4 O6 COc1cc2c(c....
273 5EYC ic50 = 3 nM 5SZ C20 H15 F N6 O2 Cc1cc(on1)....
274 3CTJ ic50 = 0.11 uM 320 C22 H16 F2 N4 O3 c1cc(ccc1C....
275 2RFN ic50 = 5 nM AM7 C35 H35 F N4 O5 CN1C(=NC=C....
276 3QTI ic50 = 14 nM 3QT C20 H16 N6 Cn1cc(cn1)....
277 3CCN ic50 = 120 nM LKG C18 H14 N4 O c1ccc(cc1)....
278 3F66 ic50 = 0.9 uM IHX C20 H19 F3 N4 O CN1CCN(CC1....
279 2WKM ic50 = 9 nM PFY C32 H34 Cl2 N4 O4 S Cc1c([nH]c....
280 3I5N ic50 = 17 nM B2D C21 H17 N7 O COc1cc2c(c....
281 4KNB ic50 = 0.047 uM 1RU C23 H22 Cl2 F N5 O2 C[C@H](c1c....
282 6SD9 - 88Z C34 H34 F2 N4 O6 COc1cc2c(c....
283 3TUC ic50 = 100 nM FPW C29 H24 N4 O5 COc1cc2c(c....
284 4YJQ - 4DK C24 H23 N7 O2 Cc1c(ocn1)....
285 4I0R ic50 = 14 nM 1B4 C19 H22 N4 O4 CC(C)NC(=O....
286 4YJP - 4DL C20 H19 N7 O3 S c1cc2c(cn[....
287 5C27 - GLU VAL TYR GLU SER n/a n/a
288 5LMB ic50 = 16 nM 6ZF C20 H25 N7 CN(C)c1ccc....
289 5TR6 ic50 = 3.2 nM 7KG C17 H21 F N6 O Cn1cc(cn1)....
290 5Y5U ic50 = 17.7 nM 8OU C20 H21 N7 O2 Cn1c2ccc(c....
291 4XG4 ic50 = 21.5 nM X4G C24 H30 F N5 O3 Cc1cc(cc(c....
292 4WNM Ki = 18 nM 3RT C24 H29 N7 O2 c1cc(n2c(c....
293 4YJT - 4DQ C20 H18 F N7 O2 S CCN(c1cccc....
294 4PV0 Kd = 4 nM CG4 C28 H23 N5 O5 COc1ccc(cc....
295 4FYO ic50 = 47 nM 0VF C25 H24 N6 O5 S COc1ccc(cc....
296 5LMA ic50 = 0.25 uM 6ZG C18 H21 N5 Cc1ccc(cc1....
297 5Y5T ic50 = 211 nM 8OR C20 H24 N6 O3 S CS(=O)(=O)....
298 3FQE Ki = 0.02 uM P5C C18 H24 N6 O Cc1cccc(c1....
299 4FYN - 0VE C22 H23 N5 O2 CCN(CCO)c1....
300 4I0T ic50 = 26 nM 1B6 C18 H22 N6 O CC(C)(C)NC....
301 4YJS - 4DN C21 H21 N7 O3 S c1cc2c(cn[....
302 4FL1 Kd = 520 uM ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
303 4RX8 ic50 = 35 nM 3YX C18 H22 N8 O c1cc2cc[nH....
304 5CXZ ic50 = 552 nM 55U C19 H23 N5 CN(C)c1ccc....
305 5TT7 ic50 = 13 nM 7KF C19 H24 N6 O Cc1cccc(c1....
306 5CY3 ic50 = 16 nM 55Y C16 H16 N4 O3 S C[C@H]([C@....
307 3TUD ic50 = 2.1 nM FPX C29 H22 F3 N5 O2 Cc1ccc(cc1....
308 4FZ6 ic50 = 127 nM 0VG C22 H22 N6 C[C@H]1CCC....
309 4YJU - 4DO C19 H16 F N7 O2 S CN(c1cccc2....
310 6HM6 ic50 = 3.16 uM GDK C18 H16 N2 O Cc1ccc(cc1....
311 4XG6 ic50 = 9.7 nM X6G C20 H24 N6 O Cc1cc(cc(c....
312 3VF9 ic50 = 358.2 nM 477 C19 H19 F2 N3 O S CCC(CC)(c1....
313 3FQH ic50 = 0.57 uM 057 C21 H22 N4 O2 CC(C)(CO)N....
314 3FQS ic50 = 0.041 uM 585 C22 H23 F N6 O5 CC1(C(=O)N....
315 4DFL ic50 = 2.4 uM 0K0 C18 H24 N6 O3 S CS(=O)(=O)....
316 5TIU ic50 = 5 nM 7CU C16 H18 N6 O C[C@@H](CN....
317 1XBC ic50 = 0.012 uM STU C28 H26 N4 O3 C[C@@]12[C....
318 4PUZ ic50 = 7.7 nM CG9 C23 H21 N7 O c1cc(ccc1N....
319 4XG3 ic50 = 17.5 nM X3G C23 H28 F N5 O4 S Cc1cc(cc(c....
320 4XG7 ic50 = 32.6 nM X7G C20 H22 N8 O Cc1c(cn(n1....
321 6HM7 ic50 = 79.4 nM GDH C24 H26 N2 O2 Cc1ccnc(c1....
322 3TUB ic50 = 320 nM FPU C26 H24 N4 O4 COc1cc2c(c....
323 4XG8 ic50 = 1.9 nM X8G C20 H21 Cl N8 O Cc1c(cn(n1....
324 1XBB Ki = 5 uM STI C29 H31 N7 O Cc1ccc(cc1....
325 4F4P ic50 = 0.6 nM 0SB C21 H20 F3 N5 c1cc(cc(c1....
326 4RX7 ic50 = 5 nM 3YV C18 H22 N10 O c1cc(cc(c1....
327 4YJO - 4DF C20 H18 Cl N7 O2 S CCN(c1cccc....
328 4RSS ic50 = 1.7 nM 4MG C23 H27 N7 O Cc1c(n(c2c....
329 5CXH ic50 = 5 nM 55M C20 H21 N3 O4 S C[C@H]([C@....
330 3VF8 ic50 = 150 nM 0JE C17 H21 F N6 O2 CCN(CC)C(=....
331 5C26 ic50 = 0.17 uM 50H C21 H19 N5 O3 COc1ccc(cc....
332 4PX6 ic50 = 4 nM 2X6 C21 H23 N7 O c1cc2cc[nH....
333 4RX9 ic50 = 19 nM 3YT C19 H23 N9 O c1cc(cc(c1....
334 4DFN ic50 = 0.04 uM 0K1 C25 H28 N6 O2 Cn1cc(cn1)....
335 4YJR - 4DJ C22 H22 N8 O Cn1c2ccc(c....
336 4I0S ic50 = 36 nM 1B5 C18 H17 Cl N6 O CC(C)NC(=O....
337 4GK3 - L87 C19 H21 N5 O2 CCCCn1c(cn....
338 3FY2 - LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP n/a n/a
339 4TWO ic50 = 8000 nM 37W C19 H22 N2 O4 S Cc1ccc(cc1....
340 4P4C - 25Q C18 H15 N5 O2 COc1cccc(c....
341 4GK2 - L66 C22 H19 N5 O4 Cc1ccc(cc1....
342 4TWN - B96 C31 H37 N5 O3 Cc1ccc(cc1....
343 2QOQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
344 4GK4 - L90 C20 H21 N7 O2 CCCCn1c(cn....
345 3FXX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
346 2QO7 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
347 4P5Q - Q0B C22 H22 Cl N5 O2 CCOCCCNC(=....
348 2QOC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
349 4P5Z Kd = 39.3 nM Q7M C25 H18 F3 N7 O2 c1ccc2c(c1....
350 2QO9 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
351 4XV2 ic50 = 0.0054 uM P06 C23 H20 F3 N5 O2 S2 CC(C)(C)c1....
352 3OG7 - 032 C23 H18 Cl F2 N3 O3 S CCCS(=O)(=....
353 4XV9 ic50 = 0.19 uM 1OO C21 H11 Cl F5 N3 O3 S c1cc(ccc1C....
354 6N0Q ic50 = 0.04 uM K7S C23 H18 F3 N3 O2 Cc1ccc(cc1....
355 5ITA - 6DC C19 H19 N5 O3 S CCCS(=O)(=....
356 5JRQ - 6N9 C24 H23 F2 N3 O4 S CCCS(Nc1cc....
357 4XV1 ic50 = 0.0042 uM 904 C24 H22 F2 N6 O3 S CCN(C)S(=O....
358 4EWH Ki = 0.0003 uM T77 C26 H29 N5 O S2 CN(C)CCOc1....
359 3EQP - T95 C33 H38 N6 O4 CCOc1ccccc....
360 1U4D - DBQ C11 H11 N5 O2 c1c[nH]c2c....
361 3EQR Ki = 0.002 uM T74 C29 H38 N8 O Cc1cccc(c1....
362 5ZXB ic50 = 8 nM 9KO C33 H32 F3 N9 O3 Cc1ccc(cc1....
363 1U59 ic50 = 55.8 nM STU C28 H26 N4 O3 C[C@@]12[C....
364 5DA3 ic50 = 80 nM 58V C23 H22 Cl N7 O2 c1cc(c(cc1....
365 6CZ4 ic50 = 0.076 uM FKY C24 H23 F4 N5 O4 Cn1cc(nc1)....
366 6CZ3 ic50 = 0.056 uM FLJ C21 H20 F N7 O2 Cc1cn2c(cn....
367 6DUK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
368 3W32 ic50 = 75 nM W32 C25 H23 Cl F3 N5 O4 S CS(=O)(=O)....
369 5CAU Ki = 1.6 nM 4ZR C21 H25 F4 N7 O2 C[C@H](c1n....
370 5D41 ic50 = 0.024 uM 57N C19 H15 N3 O2 S c1ccc(cc1)....
371 4I22 - IRE C22 H24 Cl F N4 O3 COc1cc2c(c....
372 2ITV - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
373 3POZ ic50 = 23 nM 03P C26 H25 Cl F3 N5 O3 CC(C)(CC(=....
374 5HCY Ki = 1.2 nM 60D C26 H30 N8 O4 S CC(C)n1cc(....
375 5CAP Ki = 52 nM 4ZH C19 H26 N6 O3 S Cc1nc2cnc(....
376 3W33 ic50 = 36 nM W19 C25 H22 Cl N5 O3 S c1cc(c2ccs....
377 2ITN - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
378 4RJ8 Ki = 17 nM 3QS C22 H28 N6 O COC1CCN(CC....
379 6P8Q - O57 C20 H15 F N2 O c1ccc(cc1)....
380 5CAS Ki = 1.4 nM 4ZQ C21 H25 F4 N7 O2 C[C@H](c1n....
381 5X2F - 7XU C28 H34 N8 CN1CCN(CC1....
382 3VJN - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
383 3UG2 Kd = 5.6 nM IRE C22 H24 Cl F N4 O3 COc1cc2c(c....
384 5X2C - 7XR C27 H32 N8 CN1CCN(CC1....
385 5CNN - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
386 5CAQ Ki = 2.7 nM 4ZJ C20 H26 F N7 O Cc1nc2cnc(....
387 2RGP ic50 = 0.3 uM HYZ C24 H27 F N8 c1cc(cc(c1....
388 5UGA Ki = 161 nM 8BM C25 H35 N9 O CC(C)n1cnc....
389 5CNO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
390 5C8N Ki = 492 nM 4YX C22 H32 N8 O Cc1nc2cnc(....
391 5X2A - 7XO C25 H30 N8 CC(C)n1c2c....
392 1XKK Ki = 3 nM FMM C29 H26 Cl F N4 O4 S CS(=O)(=O)....
393 6P1D - NQ1 C20 H15 F N2 O c1ccc(cc1)....
394 3BEL ic50 = 0.014 uM POX C22 H22 F N7 O2 COCCO/N=C/....
395 4OTF ic50 = 0.006 uM 2VL C33 H36 N6 O3 S Cc1c(cccc1....
396 5BQ0 ic50 = 15 nM 4US C25 H23 Cl N4 O2 CN1CCN(CC1....
397 3PIZ ic50 = 3.5 uM 03C C23 H26 N4 O3 S Cc1ccccc1n....
398 6NFH - KLM C26 H28 N6 O4 CN(C)C[C@@....
399 5JRS ic50 = 30 nM 6MV C30 H23 F N4 O3 CC(C)(c1cc....
400 6E4F ic50 = 2.5 nM HRA C25 H23 Cl N4 O4 c1ccc(cc1)....
401 5FBO ic50 = 0.31 nM 5WH C29 H27 F4 N7 O2 C[C@H]1CC[....
402 5KUP ic50 = 7.5 nM 6XL C28 H26 F N7 O3 CC(C)(C)c1....
403 6S90 ic50 = 13 nM L0Z C36 H38 N6 O2 Cc1c(cccc1....
404 3GEN - B43 C23 H22 N4 O c1ccc(cc1)....
405 4NWM ic50 = 0.038 uM 2P5 C34 H35 N7 O3 Cc1c(cccc1....
406 5P9H - 7G7 C34 H37 F N8 O3 CC(C)(C)c1....
407 4RFY ic50 = 100 nM 3OU C34 H36 N6 O5 CN1C=C(C=C....
408 4OT5 - 481 C35 H37 N7 O2 CC(C)(C)c1....
409 4ZLY ic50 = 3.5 uM 4RU C9 H8 N4 O c1ccc2c(c1....
410 5U9D ic50 = 0.00055 uM 83P C27 H24 N6 O3 CNC(=O)[C@....
411 4OTQ - 2V2 C27 H29 N5 O3 Cc1c(cccc1....
412 5VGO Ki = 1.28 nM 9B1 C29 H29 N5 O3 S CC1(Cc2c3c....
413 3PJ3 ic50 = 5.6 uM 04L C29 H23 N5 O2 Cc1ccc(cc1....
414 3PIX ic50 = 0.1 uM 027 C20 H27 N7 O Cc1cc(n[nH....
415 5P9G - 7G6 C35 H35 F N6 O3 CN1CCN(CC1....
416 6HRP - GMQ C34 H34 F N7 O5 CC(C)(C)c1....
417 3PJ2 ic50 = 7.2 uM 04K C26 H28 F N5 O3 CCN(CC)CCO....
418 5VFI Ki = 0.91 nM 9AJ C37 H44 N8 O4 C[C@H]1CN(....
419 6NZM ic50 = 0.001 uM L9S C29 H33 F N8 O2 c1cc(cc(c1....
420 6NFI - KLP C21 H22 N4 O3 S Cc1cccc(c1....
421 5T18 ic50 = 0.5 nM 73T C32 H30 F2 N4 O4 Cc1c(cccc1....
422 5P9I - 1E8 C25 H24 N6 O2 C=CC(=O)N1....
423 6HRT - GMW C37 H37 F N6 O5 CC(C)(C)c1....
424 4Z3V ic50 = 4 nM 4L6 C17 H14 N6 O Cc1cc2cn[n....
425 4RG0 ic50 = 50 nM 3P0 C36 H38 F N7 O3 CC(C)(C#N)....
426 5BPY - 4UQ C33 H40 N6 O4 CC(C)(C)c1....
427 6OMU ic50 = 8.9 nM MZJ C25 H27 N5 O2 C=CC(=O)N1....
428 5FBN ic50 = 0.17 nM 5WF C29 H28 F3 N7 O3 CC1(COC1)C....
429 6DI0 - GJG C12 H17 N3 O c1cc(ncc1C....
430 3PJ1 ic50 = 0.048 uM LHL C25 H28 Cl2 N6 O2 CCN(CC)CCO....
431 4RFZ ic50 = 40 nM 3OV C34 H33 F N6 O5 CN1C=C(C=C....
432 4ZLZ ic50 = 100 nM 4RV C15 H13 N5 O Cc1ccncc1c....
433 4Y95 - 746 C34 H37 N5 O4 Cc1c(cccc1....
434 4RX5 ic50 = 3 nM 3YO C27 H24 F N7 O2 S Cc1c(ccc(c....
435 4OT6 - 2V1 C31 H28 N6 O5 S CS(=O)(=O)....
436 4OTR - 2V3 C36 H37 F N6 O3 CCN1CCN(CC....
437 5P9F - 2VL C33 H36 N6 O3 S Cc1c(cccc1....
438 3K54 - 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
439 1OPK - MYR C14 H28 O2 CCCCCCCCCC....
440 5MO4 - NIL C28 H22 F3 N7 O Cc1ccc(cc1....
441 2FO0 - P16 C21 H16 Cl2 N4 O2 CN1c2c(cnc....
442 3D94 ic50 = 118 nM D94 C30 H31 N7 CN1CCN(CC1....
443 2OJ9 ic50 = 0.39 uM BMI C22 H19 N7 O Cc1cc(cc2c....
444 3I81 ic50 = 13 nM EBI C23 H24 F N9 O C[C@]1(CCC....
445 5HZN ic50 = 0.06 uM 66A C27 H29 N5 O c1ccc(cc1)....
446 4D2R ic50 = 3.3 uM DYK C24 H26 N6 O2 CN1CCC(CC1....
447 3O23 ic50 = 0.5 uM MQY C21 H16 F3 N3 O4 S C[C@H]1C(=....
448 3NW6 ic50 = 7 nM LGW C22 H21 F N8 O c1cc2c(nc(....
449 3NW5 ic50 = 8400 nM LGX C22 H21 F N8 O c1cc2c(nc(....
450 2ZM3 ic50 = 2.42 uM 575 C21 H20 Br N3 O2 c1cc(ccc1C....
451 1JQH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
452 3NW7 ic50 = 5.3 nM LGV C19 H17 F N8 O c1cc2c(nc(....
453 2C0I - L1G C33 H39 N9 O2 Cn1c2ccccc....
454 3VRZ - VRZ C25 H26 N6 O c1ccc(cc1)....
455 1QCF - PP1 C16 H19 N5 Cc1ccc(cc1....
456 5H0B ic50 = 11 nM OOQ C30 H35 N5 O3 CC(C)C[C@@....
457 5H09 ic50 = 1323 nM OOO C32 H39 N5 O3 CCOC(=O)[C....
458 3VS3 - VSE C29 H34 N6 O CN1CCN(CC1....
459 2C0T - L3G C32 H36 N8 O3 Cn1c2ccccc....
460 3VS1 - VSA C24 H24 N6 O c1ccc(cc1)....
461 3VS6 - VSH C20 H26 N6 O3 CC(C)n1c2c....
462 5H0H ic50 = 686 nM OOV C32 H40 N6 O2 CC(C)C[C@@....
463 3VRY ic50 = 7.7 nM B43 C23 H22 N4 O c1ccc(cc1)....
464 5H0G ic50 = 111 nM OOU C31 H38 N6 O2 CC(C)C[C@@....
465 5H0E ic50 = 210 nM OOS C30 H36 N6 O2 CC(C)C[C@@....
466 2SRC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
467 1Y57 ic50 = 1633 nM MPZ C28 H29 N7 O CN1CCN(CC1....
468 6F3F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
469 3BRB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
470 5U6C Ki < 0.05 nM 7YS C21 H22 Cl F N6 O3 Cc1c-2c(n(....
471 5TC0 ic50 = 25 nM 79Y C18 H19 N5 O4 S2 CS(=O)(=O)....
472 5K0X ic50 = 4.4 nM K0X C24 H34 F N7 O2 c1cc(ccc1C....
473 2P0C - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
474 3LPB ic50 = 42 nM NVB C24 H23 N3 O5 S CNS(=O)(=O....
475 4E4M Ki = 11 nM 0NH C15 H19 N5 O2 S CC1(CCN(CC....
476 4HGE Ki = 11.9 nM 15V C17 H13 Cl N6 O Cc1cc(n(n1....
477 5CF6 ic50 = 8.2 nM 50O C20 H26 N6 O3 CNc1c2c(c3....
478 2XA4 ic50 < 0.003 uM AZ5 C14 H14 Cl F N8 Cc1cc([nH]....
479 5TQ4 ic50 = 4.2 nM 7GY C16 H15 N3 O2 CCc1cc(ccc....
480 5USY - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
481 3FUP ic50 = 21.7 nM MI1 C16 H20 N6 O C[C@@H]1CC....
482 3JY9 Ki = 0.001 uM JZH C21 H15 N3 O2 c1ccc2c(c1....
483 5CF5 ic50 = 2.5 nM 50W C23 H27 N7 O S CCn1c(cc2c....
484 3E62 ic50 = 40.9 uM 5B1 C7 H6 Br N3 c1cc2c(cc1....
485 4YTC - 4HW C18 H16 N8 c1ccc(cc1)....
486 4E6D Ki = 0.88 nM 0NU C16 H16 N6 O c1c[nH]c2c....
487 3TJC ic50 = 0.031 uM 0TP C19 H20 N4 O2 S CNC(=O)c1c....
488 4D0X ic50 = 0.008 uM 953 C16 H11 Cl F3 N5 O c1cc(c(cc1....
489 4GMY Ki = 0.028 uM 0X5 C16 H13 Cl2 N3 O2 c1cc(c(c(c....
490 4D0W ic50 = 0.02 uM VVQ C16 H14 Cl N5 O Cc1ccc(cc1....
491 4C61 ic50 = 0.004 uM LMM C17 H17 F N8 S Cc1csc2c1n....
492 3KRR ic50 = 0.48 nM DQX C27 H28 F2 N6 O c1cc(c2c(c....
493 5CF8 ic50 = 1.1 nM 50V C23 H28 N8 O CCn1c(cc2c....
494 4JIA Ki = 0.0006 uM 1K3 C24 H26 N6 O CN1CCN(CC1....
495 4D1S ic50 = 0.022 uM BJG C28 H30 Cl N7 O Cc1ccc(cc1....
496 4BBF ic50 = 2.2 nM O19 C25 H28 N6 O2 c1cc(ccc1c....
497 3E64 ic50 = 0.078 uM 5B3 C17 H20 N4 O2 S CC(C)(C)NS....
498 6AAJ - 9T6 C18 H22 N4 O2 c1c[nH]c2c....
499 5WEV Ki = 0.15 uM 9ZS C16 H12 Cl2 N4 O c1cc(c(c(c....
500 4E6Q Ki = 4.56 nM 0NV C20 H21 N5 c1ccc(cc1)....
501 5TQ5 ic50 = 58.8 nM 7GX C22 H20 N4 O2 CCc1cc(ccc....
502 2B7A ic50 = 1 nM IZA C18 H16 F N3 O CC(C)(C)c1....
503 3E63 ic50 = 1.6 uM 5B2 C13 H11 N3 c1ccc(cc1)....
504 5TQ6 ic50 = 123.6 nM 7GV C18 H26 N6 O C[C@@H]1CC....
505 4YTF Ki = 0.007 uM 4HZ C16 H13 Cl F4 N6 O C[C@@H](C(....
506 5AEP ic50 = 0.068 uM QUP C18 H14 Cl N5 O Cc1ccc(cc1....
507 4GFM Ki = 0.06 uM 0X2 C12 H8 Cl2 N2 O2 c1cc(c(c(c....
508 6BBV ic50 = 0.803 uM D7D C14 H21 N5 O2 S CCCS(=O)(=....
509 3Q32 ic50 = 0.0018 uM J2I C23 H24 F2 N8 O2 Cc1cc([nH]....
510 4JI9 - 1M3 C26 H35 N7 O2 S Cc1cnc(nc1....
511 3RVG ic50 = 5 nM 17P C22 H24 N6 O Cn1cc(cn1)....
512 5TQ8 ic50 = 23.1 nM 7GS C31 H31 F N8 O2 CCc1cc(c(c....
513 3UGC - 046 C28 H30 F3 N7 O3 CC(=O)Nc1c....
514 4YTH Ki = 0.002 uM 467 C17 H15 Cl F4 N6 O CC(C)(C(=O....
515 4IVA - 1J5 C17 H19 N5 O C[C@H](c1n....
516 4BBE ic50 = 3.6 nM 3O4 C22 H23 N5 O2 CC(=O)Nc1c....
517 3IOK Ki = 0.0002 uM 1P6 C18 H16 F N7 C[C@@H](c1....
518 5CF4 ic50 = 40 nM 50Y C22 H30 N6 O2 CCn1c(cc2c....
519 5L3A Kd = 13 uM 6DP C8 H9 N3 O2 S CS(=O)(=O)....
520 4P7E - 2HB C21 H23 N5 O3 S c1cc(n2c(c....
521 4F09 Ki = 10 nM JAK C14 H17 N5 Cc1nc2cnc3....
522 4AQC ic50 = 0.9 nM 88A C23 H23 N5 O3 S CS(=O)(=O)....
523 5TQ7 - 7GT C24 H30 N6 O3 S C[C@@H]1CC....
524 3KCK Ki = 0.0008 uM 3KC C20 H12 Cl N3 O c1ccc2c(c1....
525 5AAA Ki = 0.38 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
526 4CLJ Ki = 0.1 nM 5P8 C21 H19 F N6 O2 C[C@@H]1c2....
527 4CMO Ki = 0.85 nM YPW C20 H20 F N5 O3 C[C@H](c1c....
528 5AA8 Ki = 8.6 nM 5P8 C21 H19 F N6 O2 C[C@@H]1c2....
529 3LCS - STU C28 H26 N4 O3 C[C@@]12[C....
530 4CCU - AWF C22 H23 F N6 O2 S Cc1c(sc(n1....
531 5IUH ic50 = 402 nM 34Y C30 H36 N8 O3 Cc1cc(ccc1....
532 2XB7 Ki = 0.65 nM GUI C30 H40 Cl N7 O3 S CC(C)S(=O)....
533 4CCB - OFG C19 H18 F N7 O Cc1c(c[nH]....
534 4CTC - J99 C23 H24 F N5 O2 C[C@@H]1c2....
535 4FOD ic50 = 0.0012 uM 0UV C33 H44 F N5 O3 CC(C)NC(=O....
536 4DCE ic50 = 0.174 uM 0JF C27 H33 N5 O4 Cc1ccc(cc1....
537 6E0R ic50 = 20 nM HKJ C21 H21 F N6 O3 S Cc1cc(n[nH....
538 5AAC Ki = 1.3 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
539 5IUI - 45Q C23 H28 N6 O Cc1cc(ccc1....
540 5IMX - CZ4 C27 H38 Cl N7 O3 S Cc1cc(c(cc....
541 4ANQ ic50 = 605 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
542 4Z55 ic50 = 13 nM 4LO C30 H39 N7 O3 S Cc1cc(c(cc....
543 5A9U Ki = 0.08 nM 5P8 C21 H19 F N6 O2 C[C@@H]1c2....
544 4FOB ic50 = 0.005 uM 0US C30 H39 N5 O4 S C=CCNS(=O)....
545 5FTQ ic50 = 0.01 uM U4W C32 H36 F2 N6 O2 CN1CCN(CC1....
546 3AOX Kd = 2.4 nM EMH C30 H34 N4 O2 CCc1cc2c(c....
547 4CD0 Ki = 0.2 nM AWJ C22 H25 F N6 O3 S Cc1c(sc(n1....
548 5AA9 Ki = 6.4 nM 5P8 C21 H19 F N6 O2 C[C@@H]1c2....
549 3LCT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
550 2XBA Ki = 23.68 nM 571 C25 H27 N6 O3 CN1CCN(CC1....
551 5IUG ic50 = 177 nM 729 C31 H38 N8 O3 Cc1cc(ccc1....
552 4MKC - 4MK C28 H36 Cl N5 O3 S Cc1cc(c(cc....
553 4CTB - KVC C23 H18 F N7 O2 C[C@@H]1c2....
554 5AAB Ki = 0.88 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
555 2XP2 - VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
556 6EBW ic50 = 2.5 nM J3Y C23 H24 F N7 O2 Cc1cc(n[nH....
557 4CLI Ki < 0.07 nM 5P8 C21 H19 F N6 O2 C[C@@H]1c2....
558 4CMT Ki < 0.2 nM GWH C22 H22 F N5 O3 S C[C@H](c1c....
559 4FOC ic50 = 0.003 uM 0UU C28 H34 N4 O3 COC(=O)C1C....
560 4CNH Ki = 4 nM 3U9 C17 H18 F N5 O2 C[C@H](c1c....
561 4FNY ic50 = 0.256 uM I3K C24 H18 Cl N3 O4 COc1cc2c(c....
562 5KZ0 Ki = 22 nM 6YL C21 H24 F N5 O2 Cc1c(cn(n1....
563 6MX8 ic50 = 0.37 nM 6GY C29 H39 Cl N7 O2 P CN1CCN(CC1....
564 4CMU Ki < 0.2 nM IV7 C21 H22 F N5 O2 Cc1c-2c(n(....
565 5FTO ic50 = 0.012 uM YMX C31 H34 F2 N6 O2 CN1CCN(CC1....
566 1MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
567 6GCW ic50 = 4.7 nM EUQ C27 H31 Cl N10 O2 CCC(=O)NCC....
568 2JKK ic50 = 6.24 nM BI9 C23 H25 Cl N6 O3 CNC(=O)c1c....
569 6GCX ic50 = 0.6 nM EUW C28 H29 Cl N8 O4 CCC(=O)NCC....
570 4K9Y Kd = 0.111 uM K9Y C26 H27 N9 O Cc1ccc(cc1....
571 4Q9S ic50 = 156 uM 30G C10 H9 N3 O2 c1ccc2c(c1....
572 4D5H - 9RM C11 H9 F3 N4 O CC1=C(NC(=....
573 4D4V - KB8 C15 H16 F3 N3 Cc1ccc2c(c....
574 6I8Z ic50 = 17 nM H82 C28 H29 F3 N5 O4 C[NH+]1CCC....
575 4GU6 Kd = 44 nM 10N C22 H20 N6 O2 S CN(c1c(ccc....
576 4KAO Kd = 0.77 uM KAO C26 H27 N5 O Cc1ccc(cc1....
577 2JKM ic50 = 17.76 nM BII C25 H32 Cl N7 O3 S CC(C)NS(=O....
578 3BZ3 ic50 = 1.5 nM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
579 4GU9 Kd = 43 uM 4GU C11 H8 F N5 c1ccc(c(c1....
580 4EBV ic50 = 0.99 uM 0O7 C18 H17 N3 O2 S CCc1ccc(cc....
581 2JKO ic50 = 7.7 nM BIJ C25 H28 Cl N7 O2 CN1CCN(CC1....
582 4I4E ic50 = 0.5 uM 1BQ C24 H26 N4 O4 S CN1c2ccc(c....
583 2J0L - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
584 4I4F ic50 = 0.64 uM 1BR C22 H26 N4 O2 S CC(C)(C)c1....
585 4BRX ic50 = 0.32 uM KGW C22 H25 N7 O3 CNC(=O)c1c....
586 4D4S - BI9 C23 H25 Cl N6 O3 CNC(=O)c1c....
587 4D58 - BI9 C23 H25 Cl N6 O3 CNC(=O)c1c....
588 4C7T ic50 = 0.14 uM 5RI C20 H22 N6 O4 CNC(=O)c1c....
589 4E1Z - 0MX C24 H17 Cl N4 O4 S c1cc(cc(c1....
590 4GFO Ki = 0.24 uM 0X2 C12 H8 Cl2 N2 O2 c1cc(c(c(c....
591 4GJ3 Ki = 1.4 nM 0XP C17 H11 Cl2 F N4 O2 c1cnc(cc1N....
592 4GII Ki = 1.8 nM 0X6 C17 H12 Cl2 N4 O2 c1cnc(cc1N....
593 6AAM - 9T6 C18 H22 N4 O2 c1c[nH]c2c....
594 3NYX Ki = 32 nM TZ1 C16 H9 Cl N4 O S3 c1cc(sc1)C....
595 4GVJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
596 6DBM ic50 = 23 nM G4J C18 H21 F2 N7 O Cn1cc(cn1)....
597 3NZ0 - IZA C18 H16 F N3 O CC(C)(C)c1....
598 4GJ2 Ki = 2.5 nM 0XH C16 H12 Cl2 F N3 O2 c1cc(c(c(c....
599 6DBK ic50 = 23 nM G5D C21 H23 N7 O2 CCNC(=O)c1....
600 3LXP - IZA C18 H16 F N3 O CC(C)(C)c1....
601 5WAL Ki = 0.0017 uM 9ZS C16 H12 Cl2 N4 O c1cc(c(c(c....
602 4GIH Ki = 0.0048 uM 0X5 C16 H13 Cl2 N3 O2 c1cc(c(c(c....
603 3C1X ic50 = 0.045 uM CKK C27 H27 F2 N7 O3 c1cc(ccc1C....
604 3LXN Ki = 4.4 nM MI1 C16 H20 N6 O C[C@@H]1CC....
605 4PY1 - 2YK C17 H16 N6 O2 S Cn1cc(cn1)....
606 4H1J ic50 = 1200 nM 0YH C26 H30 N6 O2 Cc1ccc(cc1....
607 3FZT ic50 = 637 nM 4JZ C24 H27 N7 O2 Cc1ccc(cc1....
608 3H3C ic50 = 140 nM P1E C19 H25 F3 N6 O2 S CNS(=O)(=O....
609 4H1M ic50 = 78 nM 0YJ C27 H32 N6 O2 Cc1ccc(cc1....
610 5TOB ic50 = 13 nM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
611 5TO8 ic50 = 3.1 nM 7FM C25 H26 F3 N7 O3 S CS(=O)(=O)....
612 3FZP - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
613 3FZS ic50 = 1.5 uM B96 C31 H37 N5 O3 Cc1ccc(cc1....
614 5FDP ic50 = 309 nM 5WR C28 H31 F3 N6 O C[C@@H]1CN....
615 6FIO ic50 = 0.03 uM DJH C25 H24 F3 N5 O3 Cc1cccc2c1....
616 6HP9 ic50 = 5.6 nM GKB C25 H21 F3 N6 O Cc1cn(cn1)....
617 6FIN - DJQ C27 H27 N7 O3 c1ccc(cc1)....
618 6FEW ic50 = 1.5 uM D6W C24 H26 N6 O3 CNC(=O)CN1....
619 4CKR ic50 = 105 nM DI1 C30 H31 F3 N4 O3 CCN1CCN(CC....
620 4BKJ ic50 = 41 nM STI C29 H31 N7 O Cc1ccc(cc1....
621 6FEX ic50 = 0.029 uM D6Z C23 H20 Br F3 N6 O3 c1cc2c(c(c....
622 5BVN - 4VD C23 H20 F N5 O2 Cc1ccc(cc1....
623 6GWR ic50 = 9.4 nM FEW C31 H31 F3 N6 O CC(C)c1ccc....
624 6FIL ic50 = 1.5 uM D6W C24 H26 N6 O3 CNC(=O)CN1....
625 5BVK - 4VC C13 H12 Cl N3 O c1ccc(c(c1....
626 5BVO - 4VE C24 H20 F N5 O2 Cc1ccc(cc1....
627 6FIQ - DJW C27 H27 F3 N6 O4 COc1ccc2c(....
628 5BVW - 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
629 3ZOS - 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
630 3KRL ic50 = 0.8 nM KRL C22 H27 N5 O2 CN1CCN(CC1....
631 3DPK ic50 = 4.1 nM 8C5 C27 H34 N6 O3 CONC(=O)C1....
632 2I0Y - 5CN C19 H21 N3 O3 CC1CCN(CC1....
633 3BEA ic50 = 0.003 uM IXH C29 H31 N7 O2 C[C@H]1CN(....
634 6T2W ic50 = 0.00000001 M M9T C20 H25 N5 O3 Cc1cc(ccc1....
635 2I1M - 5CN C19 H21 N3 O3 CC1CCN(CC1....
636 3KRJ ic50 = 1 nM KRJ C22 H25 N5 O c1cc(c(cc1....
637 3LCD ic50 = 40 nM BDY C27 H30 Cl2 N6 O c1cc(c(c(c....
638 6IG8 - A7O C30 H34 N2 O6 COc1cc(ccc....
639 6NE7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
640 2IVS - ACK C10 H12 N5 O6 P c1nc(c2c(n....
641 2X2L ic50 = 5.3 uM X2L C16 H14 N2 O2 COc1ccc(cc....
642 6NJA - ADE C5 H5 N5 c1[nH]c2c(....
643 6FEK - ADN C10 H13 N5 O4 c1nc(c2c(n....
644 2IVU Ki = 375 nM ZD6 C22 H24 Br F N4 O2 CN1CCC(CC1....
645 4CKJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
646 2X2M ic50 = 0.17 uM X2M C15 H14 N2 O Cc1cc([nH]....
647 6NEC - XIN C31 H33 N5 O4 CN1CCN(CC1....
648 2IVV - PP1 C16 H19 N5 Cc1ccc(cc1....
649 4CKI - ADN C10 H13 N5 O4 c1nc(c2c(n....
650 5VAM - 92J C28 H29 F3 N4 O4 Cc1c(cc(cn....
651 5JSM ic50 = 260 nM 6NB C52 H48 F4 N6 O10 S2 CCCS(=O)(=....
652 4CQE Kd < 3 nM CQE C30 H28 F3 N5 O3 S2 CC(=O)Nc1c....
653 5VAL - 92D C26 H30 N4 O2 Cc1ccc(cc1....
654 5HID - B1E C27 H25 N5 O2 Cc1ccc(cc1....
655 6N0P Kd = 1.3 nM K81 C25 H25 F3 N4 O4 Cc1ccc(cc1....
656 2H8H ic50 = 2.7 nM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
657 4Y93 - 746 C34 H37 N5 O4 Cc1c(cccc1....
658 3PJC ic50 = 27 nM PJC C22 H16 F3 N5 O3 c1ccc2c(c1....
659 4HVH ic50 = 19 nM 19R C15 H20 N4 O2 C[C@H](C(C....
660 5LWM ic50 = 9 nM 79T C24 H24 N6 O2 CN(C)C(=O)....
661 4I6Q ic50 = 0.03 uM 1DT C18 H18 N4 O2 C[C@@H](C1....
662 3LXK Ki = 0.2 nM MI1 C16 H20 N6 O C[C@@H]1CC....
663 3ZC6 ic50 = 0.6 nM VFC C22 H19 F N8 O2 C[C@H](C(=....
664 4HVD ic50 = 1.4 nM 933 C16 H22 N4 O C[C@@H](C(....
665 6GLB ic50 = 129 nM F48 C21 H21 N5 O c1cc(oc1CC....
666 6HZV ic50 = 59 nM GYW C20 H19 N7 O3 c1cc2ncc(n....
667 4HVI ic50 = 68.9 nM 19S C18 H23 N5 O2 C[C@H](C(=....
668 6DB3 ic50 = 56 nM G54 C17 H15 N5 C[C@@]1(CC....
669 3ZEP ic50 = 0.022 uM 1NX C23 H25 N5 O3 C[C@@H](C1....
670 4QT1 ic50 = 7 nM 3C9 C16 H24 N6 O3 S CC(C)CS(=O....
671 5LWN ic50 = 17 nM 79R C25 H26 N6 O2 C[C@@H]1CC....
672 3LXL - IZA C18 H16 F N3 O CC(C)(C)c1....
673 6GL9 ic50 = 135 nM F3W C23 H21 N5 c1cc(cc(c1....
674 6NY4 ic50 ~ 3 nM Z3A C18 H20 N4 O3 C[C@H]([C@....
675 6GLA ic50 = 27 nM F4B C21 H19 N5 O c1cc(oc1/C....
676 4CSV Ki = 910 nM STI C29 H31 N7 O Cc1ccc(cc1....
677 4ASE Ki = 0.01 nM AV9 C22 H19 Cl N4 O5 CC1=C/C(=N....
678 4AGC Ki = 0.02 nM AXI C22 H18 N4 O S CNC(=O)c1c....
679 4ASD Ki = 0.52 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
680 4M14 - QWS C18 H19 N5 O3 CC(C)Oc1cc....
681 3QGW Ki = 1.3 uM L7A C17 H13 N3 O2 c1ccc(cc1)....
682 3V8W ic50 = 8.6 nM 0G2 C24 H23 N3 O S CCC(CC)(c1....
683 4M15 - QWS C18 H19 N5 O3 CC(C)Oc1cc....
684 4M13 Kd = 0.2 uM 1E0 C18 H19 N5 O3 CCCOc1ccc2....
685 3QGY Ki = 0.016 uM L7O C22 H24 N6 O2 CNc1nccc(n....
686 1SM2 Ki < 10 nM STU C28 H26 N4 O3 C[C@@]12[C....
687 3MJ1 Kd = 2.1 nM 614 C23 H31 N7 O2 Cc1cc([nH]....
688 3MIY Kd = 21 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
689 3V8T ic50 = 0.3 nM 477 C19 H19 F2 N3 O S CCC(CC)(c1....
690 3V5L ic50 = 7 nM 0G1 C25 H25 N3 O2 S CCC(CC)(c1....
691 4L7S Ki = 15.8 nM G7K C24 H23 F3 N6 O2 S COc1ccc2c(....
692 4RFM Ki = 0.09 nM 3P6 C25 H27 F2 N5 O3 S C[C@@]12Cc....
693 4M12 Kd = 0.9 uM 1YZ C17 H17 N5 O3 CCOc1ccc2c....
694 4QD6 Ki = 2.3 nM 30T C26 H27 N5 O3 S c1ccc(cc1)....
695 4PQN Ki = 0.7 nM 2W6 C24 H32 N6 O CC1(CCc2c(....
696 4M0Z Kd = 6.4 uM M0Z C16 H15 N5 O3 COc1ccc2cc....
697 4KIO ic50 = 0.5 uM G5K C22 H26 N8 O2 S C=CC(=O)N1....
698 4MF1 Ki = 1.9 nM 29Y C23 H23 N5 O S CN(C)Cc1cc....
699 1SNU - STU C28 H26 N4 O3 C[C@@]12[C....
700 3MJ2 Kd = 15 nM MJG C32 H41 N5 O4 S2 Cc1cc(c(cc....
701 4M0Y Kd = 8.2 uM M0Y C15 H13 N5 O2 c1ccc2c(c1....
702 1BYG - STU C28 H26 N4 O3 C[C@@]12[C....
703 4U0I ic50 < 11 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
704 1T46 - STI C29 H31 N7 O Cc1ccc(cc1....
705 6KLA - DJX C19 H23 N7 S CCN1CCN(CC....
706 3G0E Kd = 20 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
707 4HVS ic50 = 0.016 uM 647 C21 H17 F3 N4 c1cc2c(c[n....
708 6MOB - JWY C24 H21 Cl F N5 O2 CCN1c2cc(n....
709 1JPA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
710 6KZD ic50 = 2.95 nM DZ6 C36 H37 N7 O Cc1c(cccc1....
711 4YMJ ic50 = 83 nM 4EJ C20 H15 N5 c1ccc(cc1)....
712 6KZC ic50 = 11.46 nM DZC C28 H25 F3 N6 O Cc1c(cccc1....
713 3PLS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
714 3SXR - 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
715 3SXS - PP2 C15 H17 Cl N5 CC(C)(C)n1....
716 6GQJ - F82 C25 H27 N5 O5 CC(C)n1cc(....
717 6GQM - F8H C24 H26 F N7 O3 CC(C)c1cn(....
718 6GQL - F8B C23 H24 N6 O4 CC(C)c1cn(....
719 6GQK - F88 C23 H23 N5 O4 CCn1cc(cn1....
720 6FNM - 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
721 2VX1 ic50 = 0.22 uM 7X8 C18 H14 Cl N5 O3 c1cc(cc(c1....
722 6FNI Kd = 6 nM DXH C26 H20 F3 N7 O Cc1ccc(cc1....
723 2YN8 - STU C28 H26 N4 O3 C[C@@]12[C....
724 2VWV ic50 = 16 uM 7X3 C19 H20 Cl N5 O4 COc1ccc(cc....
725 2VX0 ic50 = 0.58 uM 7X7 C21 H20 Cl N5 O3 c1cc(cc(c1....
726 2X9F ic50 = 0.061 uM X9F C18 H16 N6 O2 S CS(=O)(=O)....
727 2VWU ic50 = 0.35 uM 7X1 C24 H27 Cl N4 O4 COc1cc2c(c....
728 2VWX ic50 = 0.04 uM 7X4 C17 H14 Cl N5 O4 S c1cc(cc(c1....
729 4BB4 - 32W C23 H21 N5 O2 COCCNC(=O)....
730 2VWW ic50 = 0.24 uM 7X2 C20 H19 Cl N4 O5 COc1cc(cc(....
731 6FNJ Kd = 142 nM DWT C26 H20 F3 N7 O Cc1ccc(cc1....
732 2XVD ic50 = 0.002 uM AS6 C26 H33 N5 O4 S Cc1ccc(cc1....
733 2VWZ ic50 = 0.794 uM 7X6 C18 H16 Cl N5 O4 S CS(=O)(=O)....
734 2VWY ic50 = 0.09 uM 7X5 C18 H15 Cl N4 O4 S CS(=O)(=O)....
735 4AW5 ic50 = 765 nM 30K C30 H31 N5 O2 CCN1CCC(CC....
736 3ZEW - STU C28 H26 N4 O3 C[C@@]12[C....
737 6FNK - DXK C11 H10 N6 Cn1c2c(cn1....
738 2OFU ic50 ~ 3 uM 1N9 C37 H46 N6 O7 Cc1cccc(c1....
739 2OF2 ic50 = 0.081 uM 547 C25 H26 N4 O c1ccc(cc1)....
740 3BYS ic50 = 0.5 nM AM5 C31 H30 F3 N7 O2 Cc1ccc(cc1....
741 3B2W ic50 = 0.6 nM 9NH C31 H29 F4 N7 O3 Cc1ccc(cc1....
742 1QPJ - STU C28 H26 N4 O3 C[C@@]12[C....
743 1QPE ic50 = 20 nM PP2 C15 H17 Cl N5 CC(C)(C)n1....
744 3BYU ic50 = 0.8 nM AM6 C32 H32 F3 N7 O2 Cc1ccc(cc1....
745 6PDJ - ODJ C25 H22 N6 O3 Cc1cc(ccc1....
746 1QPD - STU C28 H26 N4 O3 C[C@@]12[C....
747 3BYM ic50 = 0.006 uM AM0 C25 H23 N7 O3 COc1cc(cc(....
748 2ZM1 ic50 = 220 nM KSF C18 H13 Cl N4 c1ccc(cc1)....
749 1QPC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
750 2OFV ic50 = 0.2 nM 242 C23 H17 F3 N4 O Cc1ccc(cc1....
751 3KXZ ic50 = 0.035 uM 925 C28 H32 N6 O3 CC1(CC(CC(....
752 3MPM ic50 = 30 nM 5LK C23 H26 N6 O CN1CCN(CC1....
753 3BYO ic50 = 7 nM AM9 C31 H30 N8 O Cc1cccc(c1....
754 2OG8 ic50 = 0.5 nM 1N8 C30 H31 F3 N6 O2 CCN(CC)CC(....
755 4C3F - 7KW C19 H15 N5 c1ccc(cc1)....
756 5VO1 Ki = 0.007 uM 9FS C20 H24 F3 N5 O CC(C)n1c(c....
757 5CEQ Ki = 0.042 uM 50F C22 H28 N6 O c1cnc(cc1C....
758 5CEP Ki = 0.145 uM 50E C17 H22 F3 N5 CC(C)n1c(c....
759 5CEO Ki < 0.0005 uM 50D C23 H26 F2 N6 O c1cnc(cc1C....
760 4QRC - 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
761 6IUP ic50 = 23.1 nM AX0 C24 H20 N6 O3 Cc1ccc2c(c....
762 4TYJ - 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
763 4UXQ Kd = 16 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
764 5JKG ic50 < 6.4 nM 6LF C21 H19 Cl2 N5 O2 C[C@H](c1c....
765 6JQR - C6F C29 H44 N8 O3 CCc1c(nc(c....
766 4AT4 ic50 = 0.012 uM T6E C20 H13 F4 N5 O S c1cc(ccc1c....
767 4AT3 ic50 = 0.004 uM LTI C16 H18 N4 O2 S2 c1ccc2c(c1....
768 4AT5 ic50 = 0.038 uM MUJ C20 H22 N4 O3 COc1ccc(cc....
769 4UXL Ki < 0.025 nM 5P8 C21 H19 F N6 O2 C[C@@H]1c2....
770 3ZBF Ki = 2.1 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
771 2P4I ic50 = 317 nM MR9 C29 H27 F3 N6 O3 Cc1ccc(cc1....
772 6MWE - 919 C30 H28 F N7 O3 CC(C)(C)c1....
773 4X3J - 3WR C21 H14 F4 N6 O2 c1cc(ccc1N....
774 2OO8 ic50 = 1 nM RAJ C29 H29 F3 N6 O Cc1ccc(cc1....
775 5MJA ic50 = 220 nM 7O3 C16 H12 Cl2 N4 O2 c1cc2c(cc1....
776 3QUP ic50 = 0.476 uM LUN C25 H27 F N4 O c1ccc2c(c1....
777 4FEQ ic50 = 1.1 uM 0T8 C24 H33 N7 O2 c1cnccc1CC....
778 4FF8 ic50 = 0.4 uM 14S C25 H34 N6 O3 COc1ccccc1....
779 4IBM ic50 = 1.8 uM IR1 C18 H10 N6 O c1ccc(cc1)....
780 5HHW - 60O C26 H33 N5 O2 c1cc(cc(c1....
781 1I44 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
782 3EKK ic50 = 2 nM GS2 C27 H27 F N8 O3 CNC(=O)c1c....
783 4XLV - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
784 5E1S Kd = 12 nM 5JA C29 H37 N9 O C[C@@H]1Cc....
785 3EKN ic50 = 2 nM GS3 C27 H31 F N8 O2 CC(C)N1CCN....
786 4K33 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
787 6N33 - 622 C21 H19 F2 N5 O Cc1cc2c(c[....
788 5ZJ6 - VSE C29 H34 N6 O CN1CCN(CC1....
789 2HK5 ic50 = 46 nM 1BM C24 H29 N7 O CCN(CC)CCN....
790 2XYU ic50 = 4.5 uM Q9G C17 H17 F N4 Cc1ccc(cc1....
791 2Y6O ic50 = 25 nM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IR1; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IR1 1 1
2 FRZ 0.505882 0.698113
3 F29 0.462366 0.660714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EKK; Ligand: GS2; Similar sites found with APoc: 20
This union binding pocket(no: 1) in the query (biounit: 3ekk.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 6AC9 ANP 27.0358
2 4DC2 ADE 31.2704
3 6P5S 3NG 31.9218
4 2F2U M77 32.899
5 5LPB ADP 33.4459
6 4U44 3D9 33.5505
7 5AX9 4KT 33.5505
8 4H3P ANP 33.8762
9 4CFU 2WC 35.3135
10 6GUE FB8 35.4305
11 4BCM T7Z 35.5482
12 1UNH IXM 36.9863
13 1U5R ATP 37.1335
14 2VN9 GVD 37.8738
15 2A19 ANP 39.7887
16 6F3G CJN 41.6949
17 5WNL STU 42.671
18 4Y8D 49J 43.3225
19 3DAK ANP 43.7931
20 4FL3 ANP 48.5342
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