Receptor
PDB id Resolution Class Description Source Keywords
2wi6 2.18 Å EC: 3.6.4.10 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE HOMO SAPIENS ATP-BINDING ATPASE CHAPERONE HEAT SHOCK HSP90 NUCLEOTIDE-BINDING PHOSPHORYLATION PU3 STRESS RESPONSE
Ref.: COMBINING HIT IDENTIFICATION STRATEGIES: FRAGMENT-AND IN SILICO APPROACHES TO ORALLY ACTIVE 2-AMINOTHIENO[2,3-D]PYRIMIDINE INHIBITORS OF THE HSP9 MOLECULAR CHAPERONE. J.MED.CHEM. V. 52 4794 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZZ6 A:1224;
Valid;
none;
ic50 = 0.23 uM
367.253 C15 H12 Cl2 N4 O S CCNC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B7P 1.7 Å EC: 3.6.4.10 STRUCTURE OF HSP90 WITH NMS-E973 INHIBITOR BOUND HOMO SAPIENS ATPASE CHAPERONE ATP-BINDING
Ref.: NMS-E973, A NOVEL SYNTHETIC INHIBITOR OF HSP90 WITH ACTIVITY IN MODELS OF DRUG RESISTANCE TO TARGETED A INCLUDING INTRACRANIAL METASTASES. CLIN.CANCER RES. V. 19 3520 2013
Members (156)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
2 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
3 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
4 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
5 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
6 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
7 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
8 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
9 1OSF - KOS C32 H48 N4 O8 CC1CC(C(C(....
10 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1C....
11 2YED - ADE C5 H5 N5 c1[nH]c2c(....
12 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
13 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
14 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
15 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
16 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
17 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
18 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
19 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
20 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
21 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
22 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
23 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1C....
24 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
25 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
26 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
27 1YET - GDM C29 H40 N2 O9 CC1CC(C(C(....
28 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
29 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
30 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
31 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
32 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
33 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
34 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
35 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
36 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
37 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
38 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
39 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
40 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
41 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
42 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
43 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
44 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
45 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
46 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
47 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
48 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
49 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
50 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
51 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
52 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
53 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
54 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
55 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
56 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
57 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
58 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
59 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
60 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
61 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
62 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
63 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
64 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
65 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
66 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
67 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
68 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
69 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
70 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
71 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
72 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
73 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
74 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
75 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
76 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
77 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
78 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
79 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
80 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
81 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
82 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
83 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
84 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
85 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
86 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
87 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
88 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
89 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
90 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
91 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
92 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
93 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
94 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
95 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)C1....
96 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
97 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
98 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
99 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
100 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
101 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
102 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
103 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
104 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
105 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
106 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
107 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
108 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
109 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
110 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
111 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
112 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
113 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
114 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
115 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
116 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
117 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
118 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
119 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
120 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
121 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CCC(C)Nc1c....
122 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
123 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
124 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
125 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
126 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
127 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
128 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
129 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
130 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
131 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
132 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
133 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
134 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
135 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
136 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
137 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
138 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 CC1C=C(C(C....
139 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
140 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
141 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
142 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
143 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
144 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
145 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
146 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
147 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
148 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
149 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 CC1CC2C(O2....
150 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
151 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
152 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
153 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
154 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
155 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
156 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
70% Homology Family (189)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
2 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
3 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
4 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
5 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
6 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
7 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
8 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
9 1OSF - KOS C32 H48 N4 O8 CC1CC(C(C(....
10 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1C....
11 2YED - ADE C5 H5 N5 c1[nH]c2c(....
12 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
13 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
14 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
15 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
16 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
17 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
18 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
19 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
20 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
21 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
22 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
23 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1C....
24 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
25 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
26 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
27 1YET - GDM C29 H40 N2 O9 CC1CC(C(C(....
28 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
29 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
30 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
31 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
32 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
33 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
34 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
35 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
36 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
37 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
38 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
39 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
40 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
41 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
42 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
43 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
44 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
45 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
46 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
47 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
48 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
49 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
50 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
51 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
52 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
53 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
54 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
55 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
56 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
57 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
58 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
59 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
60 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
61 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
62 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
63 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
64 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
65 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
66 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
67 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
68 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
69 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
70 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
71 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
72 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
73 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
74 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
75 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
76 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
77 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
78 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
79 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
80 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
81 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
82 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
83 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
84 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
85 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
86 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
87 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
88 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
89 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
90 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
91 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
92 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
93 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
94 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
95 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)C1....
96 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
97 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
98 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
99 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
100 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
101 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
102 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
103 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
104 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
105 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
106 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
107 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
108 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
109 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
110 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
111 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
112 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
113 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
114 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
115 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
116 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
117 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
118 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
119 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
120 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
121 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CCC(C)Nc1c....
122 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
123 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
124 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
125 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
126 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
127 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
128 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
129 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
130 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
131 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
132 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
133 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
134 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
135 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
136 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
137 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
138 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 CC1C=C(C(C....
139 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
140 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
141 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
142 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
143 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
144 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
145 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
146 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
147 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
148 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
149 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 CC1CC2C(O2....
150 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
151 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
152 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
153 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
154 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
155 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
156 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
157 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
158 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
159 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
160 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
161 4CE3 - L4V C18 H22 Cl N O4 CN1CCCC=CC....
162 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 CC1CCC=C(C....
163 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
164 4ASA - 59C C32 H45 N3 O8 CC1CC(C(C(....
165 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 CC1CC2C(O2....
166 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
167 4ASG - 814 C35 H44 N2 O9 CC1CC(C(C(....
168 1A4H - GDM C29 H40 N2 O9 CC1CC(C(C(....
169 4CE2 - BO5 C19 H24 Cl N O4 CN1CCC=CCC....
170 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
171 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
172 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
173 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
174 2WER Kd = 90 nM RDC C18 H17 Cl O6 CC1CC2C(O2....
175 2YGF Kd = 12 uM GDM C29 H40 N2 O9 CC1CC(C(C(....
176 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 CC1CC(C(C(....
177 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 CC1CC(C(C(....
178 4CE1 - 7FK C20 H26 Cl N O4 CN1CCC=CCC....
179 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
180 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 CC1CC(C(C(....
181 2XX4 - 13I C20 H26 Cl N O6 CCOC(C1CCC....
182 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 CC1CC(C(C(....
183 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
184 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
185 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
186 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
187 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
188 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
189 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
50% Homology Family (201)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
2 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
3 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
4 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
5 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
6 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
7 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
8 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
9 1OSF - KOS C32 H48 N4 O8 CC1CC(C(C(....
10 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1C....
11 2YED - ADE C5 H5 N5 c1[nH]c2c(....
12 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
13 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
14 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
15 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
16 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
17 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
18 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
19 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
20 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
21 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
22 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
23 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1C....
24 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
25 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
26 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
27 1YET - GDM C29 H40 N2 O9 CC1CC(C(C(....
28 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
29 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
30 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
31 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
32 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
33 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
34 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
35 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
36 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
37 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
38 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
39 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
40 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
41 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
42 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
43 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
44 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
45 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
46 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
47 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
48 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
49 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
50 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
51 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
52 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
53 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
54 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
55 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
56 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
57 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
58 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
59 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
60 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
61 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
62 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
63 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
64 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
65 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
66 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
67 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
68 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
69 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
70 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
71 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
72 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
73 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
74 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
75 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
76 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
77 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
78 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
79 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
80 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
81 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
82 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
83 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
84 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
85 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
86 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
87 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
88 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
89 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
90 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
91 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
92 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
93 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
94 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
95 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)C1....
96 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
97 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
98 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
99 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
100 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
101 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
102 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
103 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
104 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
105 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
106 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
107 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
108 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
109 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
110 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
111 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
112 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
113 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
114 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
115 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
116 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
117 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
118 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
119 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
120 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
121 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CCC(C)Nc1c....
122 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
123 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
124 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
125 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
126 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
127 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
128 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
129 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
130 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
131 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
132 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
133 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
134 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
135 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
136 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
137 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
138 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 CC1C=C(C(C....
139 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
140 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
141 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
142 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
143 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
144 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
145 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
146 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
147 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
148 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
149 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 CC1CC2C(O2....
150 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
151 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
152 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
153 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
154 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
155 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
156 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
157 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
158 1U2O - NEC C12 H16 N6 O4 CCNC(=O)C1....
159 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
160 1U0Z - RDC C18 H17 Cl O6 CC1CC2C(O2....
161 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
162 2EXL - GDM C29 H40 N2 O9 CC1CC(C(C(....
163 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
164 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
165 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
166 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
167 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
168 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
169 4CE3 - L4V C18 H22 Cl N O4 CN1CCCC=CC....
170 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 CC1CCC=C(C....
171 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
172 4ASA - 59C C32 H45 N3 O8 CC1CC(C(C(....
173 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 CC1CC2C(O2....
174 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
175 4ASG - 814 C35 H44 N2 O9 CC1CC(C(C(....
176 1A4H - GDM C29 H40 N2 O9 CC1CC(C(C(....
177 4CE2 - BO5 C19 H24 Cl N O4 CN1CCC=CCC....
178 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
179 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
180 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
181 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
182 2WER Kd = 90 nM RDC C18 H17 Cl O6 CC1CC2C(O2....
183 2YGF Kd = 12 uM GDM C29 H40 N2 O9 CC1CC(C(C(....
184 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 CC1CC(C(C(....
185 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 CC1CC(C(C(....
186 4CE1 - 7FK C20 H26 Cl N O4 CN1CCC=CCC....
187 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
188 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 CC1CC(C(C(....
189 2XX4 - 13I C20 H26 Cl N O6 CCOC(C1CCC....
190 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 CC1CC(C(C(....
191 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
192 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
193 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
194 1U0Y - PA7 C13 H18 N6 O4 CCCNC(=O)C....
195 1QY8 - RDI C18 H23 Cl O6 CC1CC2C(O2....
196 1QY5 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)C1....
197 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
198 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
199 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
200 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
201 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZZ6; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ZZ6 1 1
2 2KL 0.531915 0.726027
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B7P; Ligand: 9UN; Similar sites found: 230
This union binding pocket(no: 1) in the query (biounit: 4b7p.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2XCM ADP 0.00000000001189 0.88062
2 2XCM ADP 0.00000000001445 0.87638
3 4HY1 19X 0.0000009419 0.66146
4 4IVG ANP 0.00000002338 0.65741
5 4IVG ANP 0.00000002338 0.65741
6 4IPE ANP 0.00000003062 0.64544
7 4HY1 19X 0.0000018 0.62883
8 1Y8O ADP 0.000005598 0.61149
9 4MPN PV0 0.000000245 0.60657
10 2HKJ RDC 0.0000002699 0.58773
11 1TH8 ADP 0.00001926 0.58334
12 3D36 ADP 0.000006004 0.57454
13 4GGL CJC 0.00002389 0.5645
14 2C2A ADP 0.00001384 0.56343
15 4URN NOV 0.0002347 0.53966
16 4GCZ ADP 0.00004611 0.53828
17 1S14 NOV 0.0003616 0.52933
18 4URN NOV 0.0003355 0.52449
19 1S14 NOV 0.0004768 0.52272
20 4URN NOV 0.0005313 0.52254
21 1TID ATP 0.0001348 0.51587
22 1NF8 BOG 0.00103 0.51432
23 4EMV 0R9 0.0001321 0.51121
24 4URL XAM 0.000068 0.51018
25 4B6C B5U 0.0002501 0.50801
26 4URL XAM 0.00004007 0.50699
27 4CTK SVN 0.00188 0.50487
28 1GKZ ADP 0.0002099 0.50173
29 4B6C B5U 0.0002161 0.50113
30 2HHP FLC 0.0006865 0.50072
31 1B63 ANP 0.0001353 0.49686
32 1ZXM ANP 0.00006537 0.494
33 1TV5 N8E 0.003221 0.49128
34 4MGA 27L 0.002795 0.48644
35 3LN9 FLC 0.004255 0.48593
36 1TV5 N8E 0.002944 0.4792
37 4V3I ASP LEU THR ARG PRO 0.003767 0.47631
38 3F33 PFL 0.005482 0.47387
39 1S16 ANP 0.0003963 0.47217
40 1S16 ANP 0.0004696 0.46895
41 1XVB 3BR 0.003225 0.46671
42 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.006846 0.46227
43 4QCK ASD 0.00276 0.46102
44 2QA8 GEN 0.00296 0.45949
45 1UO4 PIH 0.006099 0.45801
46 1S16 ANP 0.0006062 0.45707
47 1YYE 196 0.003414 0.45638
48 1WW5 SGA BGC 0.005945 0.45594
49 3KPE TM3 0.007125 0.45575
50 2VWA PTY 0.01205 0.45551
51 1J78 OLA 0.01342 0.45515
52 1WW5 SGA BGC 0.006281 0.45422
53 1KIJ NOV 0.002091 0.45085
54 3OLL EST 0.003812 0.44988
55 3OLL EST 0.003812 0.44988
56 2D6M LBT 0.009923 0.4497
57 3OLL EST 0.004003 0.44883
58 4PRX ADP 0.0009662 0.4485
59 3EHG ATP 0.005927 0.44845
60 4MGD 27N 0.005831 0.44469
61 3QRC SCR 0.02119 0.44469
62 3FAL REA 0.005848 0.44463
63 3FAL REA 0.005848 0.44463
64 3QRC SCR 0.02125 0.44445
65 1M2Z BOG 0.02768 0.44409
66 2PIE GLU LEU LYS TPO GLU ARG TYR 0.01464 0.44383
67 3IB1 IMN 0.0131 0.4434
68 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01791 0.44325
69 3F8C HT1 0.01884 0.44004
70 4MG8 27J 0.00743 0.4394
71 4COQ SAN 0.01527 0.43905
72 3N7S 3N7 0.01924 0.43776
73 4R29 SAM 0.01457 0.4364
74 4FFG LBS 0.009181 0.43625
75 2O1V ADP 0.0000000003535 0.43623
76 1VMK GUN 0.02068 0.43567
77 4B3B ACE PHE HIS THR ALA NH2 0.01586 0.43441
78 4MGB XDH 0.006731 0.43408
79 2ZE3 AKG 0.02228 0.43351
80 1GJW GLC 0.02394 0.43331
81 2QZO KN1 0.006015 0.43293
82 2YMZ LAT 0.009262 0.43226
83 4J24 EST 0.01226 0.4322
84 4J24 EST 0.01252 0.43174
85 2ZKJ ADP 0.0003624 0.43139
86 2ZKJ ADP 0.0003624 0.43139
87 1XMY ROL 0.01812 0.43127
88 2QL9 CIT 0.02568 0.43114
89 3AQT RCO 0.02691 0.43031
90 1XMY ROL 0.01945 0.42961
91 1DKF OLA 0.01183 0.42923
92 4NRT 2NG 0.02981 0.42842
93 4HW3 19G 0.01721 0.42841
94 3FAL REA 0.01755 0.42797
95 4J25 OGA 0.02085 0.42797
96 2CB8 MYA 0.02711 0.42736
97 1XN0 ROL 0.02147 0.42728
98 1XN0 ROL 0.02152 0.42723
99 2HFN FMN 0.009467 0.42692
100 4J24 EST 0.01565 0.42673
101 2REG CHT 0.03292 0.42623
102 2BJ4 OHT 0.007255 0.4258
103 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.02318 0.42548
104 3CV2 COA 0.03457 0.42485
105 2GGX NPJ 0.02998 0.42484
106 4J24 EST 0.01703 0.42483
107 3W68 VIV 0.007748 0.42448
108 3CV2 COA 0.03594 0.42396
109 2OG7 SIN 0.0248 0.42392
110 3UUA 0CZ 0.01536 0.42349
111 3UUA 0CZ 0.01536 0.42349
112 4J26 EST 0.0182 0.42334
113 2IDO TMP 0.03181 0.42309
114 3L1N PLM 0.03043 0.42306
115 2IDO TMP 0.03412 0.42257
116 4J26 EST 0.01906 0.42231
117 3GD8 GOL 0.03367 0.42222
118 3WUR O4B 0.01663 0.42196
119 4N7C AEF 0.02204 0.42181
120 4N7C AEF 0.02204 0.42181
121 3WUR O4B 0.01618 0.42178
122 1NHZ 486 0.00905 0.42134
123 3GN8 DEX 0.009195 0.42102
124 4JMU 1ML 0.0338 0.42051
125 1IG3 VIB 0.02854 0.41987
126 4K79 GAL A2G 0.03521 0.41951
127 3U3U EAH 0.01162 0.41938
128 2O1O RIS 0.03744 0.41931
129 2B1Z 17M 0.003037 0.41925
130 3RY9 1CA 0.01366 0.41922
131 1DL2 NAG NAG BMA 0.01493 0.41874
132 2WR1 NAG 0.00007355 0.41837
133 2EUG URA 0.02395 0.41813
134 3W68 VIV 0.00913 0.41812
135 1I0B PEL 0.02351 0.41711
136 2AO6 R18 0.01518 0.417
137 3RLF MAL 0.03369 0.41663
138 4CSD MFU 0.04131 0.41655
139 3MNP DEX 0.01154 0.41643
140 4DSU BZI 0.03943 0.4163
141 1SDW IYT 0.02533 0.4159
142 4JNJ BTN 0.02173 0.41586
143 2YLD CMO 0.04542 0.41569
144 1G42 CP2 0.02561 0.41565
145 4DK7 0KS 0.01394 0.41562
146 1J78 VDY 0.03588 0.41514
147 1T74 DHT 0.01675 0.41492
148 4H2W AMP 0.01956 0.41483
149 3HAV ATP 0.04465 0.41475
150 4FGC PQ0 0.04206 0.41471
151 1N46 PFA 0.006071 0.41468
152 1XM4 PIL 0.02689 0.41455
153 3SHR CMP 0.03152 0.41448
154 3SHR CMP 0.03152 0.41448
155 1Q19 SSC 0.04218 0.4144
156 2WZ5 MET 0.0301 0.41439
157 3S5W ONH 0.0416 0.41414
158 3BRN SRO 0.04664 0.41404
159 4CSD MFU 0.04584 0.41383
160 4E2J MOF 0.01163 0.41332
161 1T7R DHT 0.02139 0.4129
162 4BPZ GLC BGC BGC 0.03946 0.41288
163 1T76 DHT 0.01851 0.41282
164 3M3E GAL A2G NPO 0.03854 0.41279
165 1T73 DHT 0.01876 0.41253
166 4HW3 19G 0.02958 0.4124
167 3RY9 1CA 0.01903 0.41223
168 3S5W ONH 0.04392 0.41216
169 1T65 DHT 0.01936 0.41187
170 2A3I C0R 0.01254 0.41183
171 2Z77 HE7 0.01449 0.41182
172 3ZC7 ATP 0.02636 0.4116
173 1T5Z DHT 0.02282 0.41151
174 4DOE CT3 0.03176 0.41079
175 1A78 TDG 0.03947 0.41046
176 1U3R 338 0.01213 0.40968
177 3W54 RNB 0.02876 0.40968
178 3G58 988 0.03965 0.40915
179 4JZX 476 0.02551 0.4091
180 1XM4 PIL 0.03433 0.40903
181 4MG7 27H 0.0222 0.40898
182 4HW3 19G 0.04019 0.40884
183 1SLT NDG GAL 0.04172 0.40877
184 3BJU ATP 0.03042 0.40844
185 3BJU ATP 0.03042 0.40844
186 3G58 988 0.04097 0.40839
187 3L3X DHT 0.02003 0.40813
188 1XMU ROF 0.03123 0.40786
189 1T7M DHT 0.02044 0.40772
190 4NB5 2JT 0.02062 0.40753
191 1T7F DHT 0.02065 0.4075
192 1XIU REA 0.02383 0.40748
193 4HBM 0Y7 0.04289 0.40733
194 4BH1 SIA GAL NAG 0.03242 0.40703
195 4QDF 30Q 0.02816 0.40697
196 1R5L VIV 0.01058 0.40696
197 3SAO NKN 0.04387 0.4068
198 2Q7J TES 0.02177 0.40641
199 3UUA 0CZ 0.04498 0.40622
200 1NHZ 486 0.01453 0.40616
201 3L3Z DHT 0.02231 0.4059
202 4OAR 2S0 0.01941 0.4059
203 4E2J MOF 0.0149 0.40567
204 3SDV 911 0.03459 0.4056
205 1O6U PLM 0.03002 0.40558
206 3G58 988 0.02617 0.4055
207 1XMU ROF 0.03494 0.40537
208 3E3U NVC 0.03502 0.40532
209 4QPW XYP XYP XYP 0.005168 0.40503
210 4M8E 29V 0.02027 0.40502
211 3OGN 3OG 0.02698 0.40485
212 1EPB REA 0.03156 0.40449
213 1GT6 OLA 0.04221 0.40434
214 4IBF 1D5 0.03666 0.40431
215 3OCP CMP 0.04983 0.40383
216 2GJ3 FAD 0.02184 0.4035
217 4HW3 19G 0.0288 0.40347
218 4HW3 19G 0.02211 0.40326
219 2PX8 MGT 0.04454 0.40312
220 4PJT 2YQ 0.006741 0.40294
221 4IBF 1D5 0.03922 0.40281
222 2VF7 ADP 0.04549 0.40264
223 1EI6 PPF 0.0328 0.40262
224 1J78 OLA 0.02143 0.40195
225 1Q1Y BB2 0.04116 0.40173
226 1YRX FMN 0.03608 0.40159
227 4BH1 SIA GAL NAG 0.03195 0.40127
228 3IX9 MTX 0.04881 0.40103
229 1DZK PRZ 0.03712 0.40098
230 3JZB 4HY 0.01002 0.4006
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