Receptor
PDB id Resolution Class Description Source Keywords
3PZE 2 Å EC: 2.7.11.24 JNK1 IN COMPLEX WITH INHIBITOR HOMO SAPIENS KINASE JNK1 INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: DISCOVERY OF CHECKPOINT KINASE INHIBITOR (S)-5-(3-FLUOROPHENYL)-N-(PIPERIDIN-3-YL) -3-UREIDOTHIOPHENE-2-CARBOXAMIDE (AZD7762) BY STRUCTURE-BASED DESIGN AND OPTIMIZATION OF THIOPHENECARBOXAMIDE UREAS. J.MED.CHEM. V. 55 5130 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CFK A:1;
Valid;
none;
submit data
261.3 C12 H11 N3 O2 S c1ccc...
SO4 A:402;
A:403;
A:404;
A:405;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WHZ 1.79 Å EC: 2.7.11.24 DESIGN AND SYNTHESIS OF HIGHLY POTENT AND ISOFORM SELECTIVE INHIBITORS: SAR STUDIES ON AMINOPYRAZOLE DERIVATIVES HOMO SAPIENS JNK3 JNK2 JNK1 P38 KINASE INHIBITOR PARKINSON DISEASE SELECTIVITY AMINOPYRAZOLE
Ref.: DESIGN AND SYNTHESIS OF HIGHLY POTENT AND ISOFORM S JNK3 INHIBITORS: SAR STUDIES ON AMINOPYRAZOLE DERIV J.MED.CHEM. V. 57 10013 2014
Members (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
2 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
3 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
4 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
5 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
6 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
7 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
8 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
9 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
10 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
11 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
12 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
13 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
14 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
15 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
16 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
17 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
19 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
20 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
21 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
22 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
23 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
24 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
25 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
26 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
27 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
28 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
29 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
30 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
31 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
32 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
33 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
34 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
35 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
36 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
37 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
38 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
70% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
2 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
3 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
5 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
6 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
7 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
8 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
9 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
10 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
11 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
12 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
13 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
14 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
15 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
16 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
17 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
18 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
19 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
20 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
21 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
22 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
23 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
24 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
25 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
26 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
27 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
28 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
29 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
30 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
31 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
32 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
33 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
34 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
35 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
36 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
37 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
38 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
39 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
40 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
41 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
42 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
43 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
44 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
50% Homology Family (306)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 families.
1 4FBX - 0TJ GLY ASP ASP ASP ASP ASP n/a n/a
2 5OUU - AWN C22 H20 Cl N3 c1ccc(cc1)....
3 4RLL - E91 C21 H14 N2 O2 c1ccc2c(c1....
4 5CU4 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
5 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
6 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
7 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
8 6QAG - HUH C2 H3 N3 c1cnn[nH]1
9 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
10 6G93 ic50 = 11 nM EU2 C17 H17 Cl N4 O2 c1cc2c(cc1....
11 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
12 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
13 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
14 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
15 6GE0 ic50 = 2.1 nM EVQ C28 H30 Cl N5 O4 C[C@H](c1c....
16 6G9N ic50 = 3 nM ESN C29 H32 Cl N5 O4 Cc1cccc(c1....
17 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
18 6QAW - HVE C12 H18 N5 c1c[nH]c2c....
19 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
20 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
21 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
22 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
23 6OPH - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
24 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
25 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
26 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
27 6SLG Kd = 0.00000145 M LHZ C24 H24 F2 N8 O2 Cc1cnc(nc1....
28 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
29 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
30 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
31 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
32 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
33 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
34 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
35 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
36 6Q7S - IPH C6 H6 O c1ccc(cc1)....
37 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
38 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
39 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
40 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
41 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
42 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
43 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
44 6QAH - HVB C3 H9 N2 CCC(=[NH2+....
45 6QA3 - PZO C3 H4 N2 c1c[nH]nc1
46 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
47 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
48 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
49 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
50 6Q7K - 2AI C3 H5 N3 c1cnc([nH]....
51 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
52 6RQ4 - KE8 C22 H27 N7 O2 S CC1(c2c(cc....
53 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
54 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
55 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
56 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
57 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
58 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
59 6G9J ic50 = 4.1 nM ERK C27 H28 Cl N5 O3 C[C@H](c1c....
60 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
61 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
62 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
63 6GDQ - EVK C21 H22 Cl2 N4 O2 CC(C)Nc1cc....
64 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
65 6QA1 - HVK C5 H6 N2 c1ccnc(c1)....
66 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
67 6G9A ic50 = 21 nM ESQ C23 H28 Cl N5 O3 c1cc2c(cc1....
68 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
69 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
70 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
71 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
72 6GJD ic50 = 0.022 uM F0E C46 H55 N11 O5 c1cnc(nc1)....
73 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
74 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
75 6QAL - HV2 C3 H6 O3 S C1C(CS1(=O....
76 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
77 6QA4 - HRZ C5 H5 N O C1=CC(=O)N....
78 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
79 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
80 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
81 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
82 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
83 6Q7T - HOW C3 H4 N2 O c1conc1N
84 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
85 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
86 6G97 ic50 = 4.2 nM EQZ C20 H23 Cl N4 O3 COCCN1Cc2c....
87 6G92 ic50 = 76000 nM ERZ C10 H13 N5 Cc1cnc(nc1....
88 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
89 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
90 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
91 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
92 6M95 ic50 = 140 nM J8S C21 H25 N O2 S COc1cc(ccc....
93 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
94 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
95 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
96 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
97 6M9L ic50 = 29 nM J9G C19 H14 F2 N4 O c1ccc(cc1)....
98 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
99 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
100 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
101 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
102 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
103 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
104 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
105 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
106 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
107 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
108 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
109 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
110 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
111 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
112 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
113 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
114 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
115 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
116 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
117 5WJJ ic50 = 5.4 nM AQY C25 H19 F N6 O2 Cc1cc(ccc1....
118 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
119 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
120 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
121 6HWU ic50 = 54.7 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
122 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
123 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
124 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
125 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
126 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
127 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
128 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
129 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
130 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
131 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
132 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
133 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
134 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
135 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
136 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
137 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
138 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
139 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
140 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
141 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
142 5OMH - 9Y5 C16 H12 Cl N3 O2 S Cc1c2c(n(n....
143 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
144 6OHD ic50 = 0.42 nM MKP C21 H21 N5 O3 Cc1ccc(cc1....
145 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
146 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
147 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
148 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
149 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
150 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
151 6HWT - GXH C31 H28 F N5 O3 S COc1ccc(c(....
152 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
153 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
154 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
155 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
156 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
157 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
158 5OMG - 9Y8 C16 H12 F N3 O2 S CN1c2c([nH....
159 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
160 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
161 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
162 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
163 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
164 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
165 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
166 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
167 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
168 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
169 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
170 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
171 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
172 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
173 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
174 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
175 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
176 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
177 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
178 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
179 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
180 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
181 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
182 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
183 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
184 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
185 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
186 6HWV ic50 = 115 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
187 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
188 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
189 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
190 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
191 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
192 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
193 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
194 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
195 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
196 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
197 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
198 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
199 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
200 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
201 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
202 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
203 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
204 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
205 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
206 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
207 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
208 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
209 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
210 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
211 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
212 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
213 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
214 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
215 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
216 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
217 5MZ3 ic50 = 0.00021 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
218 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
219 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
220 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
221 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
222 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
223 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
224 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
225 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
226 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
227 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
228 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
229 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
230 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
231 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
232 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
233 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
234 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
235 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
236 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
237 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
238 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
239 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
240 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
241 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
242 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
243 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
244 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
245 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
246 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
247 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
248 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
249 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
250 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
251 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
252 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
253 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
254 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
255 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
256 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
257 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
258 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
259 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
260 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
261 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
262 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
263 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
264 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
265 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
266 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
267 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
268 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
269 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
270 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
271 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
272 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
273 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
274 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
275 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
276 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
277 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
278 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
279 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
280 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
281 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
282 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
283 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
284 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
285 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
286 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
287 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
288 2PVH Ki = 0.26 uM P19 C17 H14 N6 c1ccc(cc1)....
289 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
290 6HKN ic50 = 0.051 uM G9E C22 H21 F3 N4 O3 COc1ccc2c(....
291 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
292 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
293 6HKM ic50 = 270 nM G92 C23 H22 F3 N3 O4 COc1cc2c(c....
294 6KO6 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
295 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
296 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
297 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
298 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
299 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
300 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
301 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
302 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
303 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
304 6GES - EWH C24 H26 Cl N7 O CN1CCN(CC1....
305 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
306 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CFK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CFK 1 1
2 IK1 0.509091 0.952381
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WHZ; Ligand: 3NL; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4whz.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 4ARU TLA 2.5974
2 3H9R TAK 28.4848
3 4Y8D 49J 28.5294
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