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 C[C@H]1C[C....
10 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
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 Cc1ccccc1[....
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 C[C@H]1C[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)[C....
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 CC[C@@H](C....
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 C[C@H]1/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 C[C@@H]1C[....
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 C[C@H]1C[C....
10 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
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 Cc1ccccc1[....
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 C[C@H]1C[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)[C....
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 CC[C@@H](C....
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 C[C@H]1/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 C[C@@H]1C[....
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 CN1CCC/C=C....
162 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
163 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
164 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
165 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
166 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
167 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
168 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
169 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
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 C[C@@H]1C[....
175 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
176 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
177 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
178 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
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 C[C@H]1C[C....
181 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
182 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[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 C[C@H]1C[C....
10 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
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 Cc1ccccc1[....
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 C[C@H]1C[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)[C....
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 CC[C@@H](C....
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 C[C@H]1/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 C[C@@H]1C[....
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)[C....
159 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
160 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
161 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
162 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[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 CN1CCC/C=C....
170 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
171 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
172 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
173 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
174 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
175 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
176 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
177 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
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 C[C@@H]1C[....
183 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
184 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
185 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
186 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
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 C[C@H]1C[C....
189 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
190 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[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)[....
195 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
196 1QY5 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
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
Pocket no: 1; Query (leader) PDB : 4B7P; Ligand: 9UN; Similar sites found: 206
This union binding pocket (no: 1) in the query (biounit: 4b7p.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4B7P 9UN 5.134e-21 1
2 2GFD RDA 3.166e-11 0.54735
3 1YC4 43P 7.77e-13 0.49965
4 2HKJ RDC 2.797e-08 0.47718
5 1QY5 NEC 4.942e-10 0.46986
6 3NMQ 7PP 1.285e-10 0.46754
7 1BGQ RDC 9.685e-05 0.45735
8 4IPE ANP 2.795e-07 0.43859
9 2O1V ADP 5.664e-10 0.42104
10 2XCM ADP 7.606e-10 0.41415
11 2ZKJ ADP 7.995e-06 0.40515
12 4IVG ANP 0.002372 0.40064
13 1KZN CBN 1.027e-05 0.38761
14 4HY1 19X 7.28e-07 0.38758
15 3K60 ADP 1.477e-09 0.38376
16 4MPN PV0 0.008252 0.38356
17 4GCZ ADP 3.471e-05 0.38286
18 1ZXM ANP 0.0002718 0.37773
19 2C2A ADP 0.003904 0.37432
20 4GGL CJC 5.166e-06 0.37356
21 3D36 ADP 3.421e-05 0.37176
22 4EMV 0R9 4.382e-05 0.37052
23 1TID ATP 0.0002167 0.36565
24 3TTZ 07N 1.006e-05 0.36393
25 3GWT 066 0.007195 0.36321
26 1S16 ANP 0.0009219 0.3614
27 4PL9 ADP 8.239e-05 0.36028
28 1GKZ ADP 0.0003579 0.35953
29 1I58 ACP 0.000425 0.35942
30 1PME SB2 0.0313 0.35806
31 2DM6 IMN 0.01764 0.35774
32 2B1Z 17M 0.00272 0.3563
33 3H4L ANP 0.0002662 0.35063
34 3MNP DEX 0.008658 0.3488
35 1XKQ NDP 0.01875 0.34715
36 4URL XAM 0.0009439 0.34526
37 1W6U HXC 0.02796 0.34518
38 3B8X G4M 0.03768 0.34183
39 4PJT 2YQ 0.01931 0.33962
40 4O0L NDP 0.02595 0.33845
41 2IHK CSF 0.02607 0.33649
42 4BAE RWX 9.854e-05 0.33614
43 1PNO NAP 0.03584 0.33611
44 1I58 ADP 0.0006719 0.33483
45 4DJA FAD 0.02478 0.33478
46 2ZRU FMN 0.0496 0.33453
47 4CDN FAD 0.02619 0.33419
48 1OSH FEX 0.03733 0.33414
49 3L9R L9Q 0.02609 0.33384
50 3VHU SNL 0.01302 0.33214
51 2QZT PLM 0.01509 0.33148
52 1S14 NOV 0.0002624 0.33145
53 2IOR ADP 2.252e-07 0.33112
54 3A0T ADP 0.002659 0.33073
55 3EHG ATP 0.004976 0.3297
56 1U3R 338 0.004786 0.32934
57 3L9R L9R 0.03583 0.32911
58 3T58 FAD 0.02501 0.32908
59 2YJD YJD 0.001769 0.3268
60 3HLX PQQ 0.01069 0.32587
61 4POJ 2VP 0.02254 0.32545
62 4URN NOV 0.0002421 0.3254
63 3IX8 TX3 0.04597 0.325
64 4BIX ADP 0.001007 0.32466
65 1D4O NAP 0.03294 0.32461
66 1ID0 ANP 0.002674 0.32437
67 3GWL FAD 0.02218 0.32427
68 4QC6 30N 0.009604 0.32327
69 1NHZ 486 0.00393 0.32256
70 1GHE ACO 0.03361 0.32201
71 1Y8O ADP 0.04016 0.32145
72 2RKN LP3 0.02644 0.32132
73 3BQD DAY 0.006861 0.32082
74 4PXZ 6AD 0.02858 0.32071
75 2A3I C0R 0.009297 0.32002
76 4B6C B5U 0.002597 0.31983
77 3HR1 PF9 0.01397 0.31889
78 1UVC STE 0.04844 0.31777
79 1CZI PRO 0.03942 0.31733
80 1YYE 196 0.005225 0.31658
81 3KMZ EQO 0.02506 0.31551
82 1DKF BMS 0.0212 0.31543
83 4BQH 9VU 0.04235 0.31496
84 4MAE PQQ 0.04333 0.31473
85 1MF4 VAL 0.02207 0.31437
86 1FCY 564 0.04187 0.31414
87 3BEJ MUF 0.003868 0.31338
88 3SVJ 4LI 0.02404 0.31248
89 4OHA HFT 0.03383 0.31168
90 3RDE OYP 0.02326 0.31104
91 2Q7J TES 0.008969 0.31101
92 2OKL BB2 0.0407 0.31075
93 3EHH ADP 0.007943 0.31062
94 4OKW 198 0.03054 0.31058
95 1KIJ NOV 0.01973 0.31034
96 1M2Z DEX 0.02185 0.30992
97 2EW5 Y12 0.03192 0.30955
98 3DFR MTX 0.009159 0.30926
99 4HZ0 1AV 7.319e-05 0.30878
100 3C1X CKK 0.04749 0.308
101 4OAR 2S0 0.02984 0.30787
102 4DK7 0KS 0.04195 0.30769
103 3CV0 ASN 0.01808 0.30747
104 2R7G PRO 0.03452 0.30612
105 2HJ3 FAD 0.04766 0.30604
106 2BCG GER 0.006853 0.30591
107 3DCT 064 0.03753 0.30564
108 1S17 GNR 0.02133 0.30554
109 4M8E 29V 0.03293 0.30529
110 1Q1Y BB2 0.02282 0.30527
111 2B96 ANN 0.04019 0.3049
112 4E2J MOF 0.04801 0.3042
113 1FCH TYR 0.01586 0.30395
114 4HW3 19G 0.03229 0.30373
115 3FAL REA 0.007164 0.30367
116 3PQB VGP 0.04737 0.30308
117 4MGB XDH 0.01423 0.30238
118 1U0A BGC 0.04968 0.30153
119 3SDV 911 0.02826 0.30145
120 3W68 VIV 0.032 0.30143
121 4RC7 PL3 0.02702 0.30117
122 3G5K BB2 0.04002 0.30057
123 1XMU ROF 0.03543 0.30056
124 3RY9 1CA 0.02014 0.30008
125 4MG8 27J 0.02139 0.30007
126 3THR C2F 0.04868 0.29903
127 3EWK FAD 0.0187 0.2976
128 3ZC7 ATP 0.03914 0.29693
129 4H2W AMP 0.04477 0.29669
130 1XN0 ROL 0.02077 0.29656
131 1NYW DAU 0.04269 0.29609
132 2NPA MMB 0.04277 0.29561
133 3L3X DHT 0.04041 0.29511
134 4NY3 PRO 0.0002682 0.29496
135 3FCI 3FI 0.04945 0.29487
136 1T79 DHT 0.01875 0.29451
137 2BJ4 OHT 0.03286 0.29425
138 1T65 DHT 0.01818 0.29394
139 1T7F DHT 0.01916 0.2937
140 1T7M DHT 0.02105 0.29322
141 3L3Z DHT 0.02259 0.293
142 1OKC CXT 0.04406 0.2922
143 1T5Z DHT 0.03591 0.29212
144 1T73 DHT 0.02333 0.29198
145 4KU7 PCG 0.04644 0.29143
146 3ET1 ET1 0.03117 0.29128
147 1XM4 PIL 0.04959 0.29089
148 3OLL EST 0.03799 0.29061
149 2QZO KN1 0.04967 0.29004
150 4J24 EST 0.02795 0.28933
151 2CN3 GLC 0.04377 0.28927
152 4FH7 TBP 0.0372 0.28866
153 4J26 EST 0.0212 0.28815
154 1T7R DHT 0.01951 0.28811
155 4G7A AZM 0.015 0.28745
156 3UUA 0CZ 0.009799 0.28708
157 3SQG COM 0.04841 0.28642
158 3U3U EAH 0.03986 0.28617
159 4Q0A GLY 0.03199 0.28615
160 3ML5 AZM 0.01627 0.2857
161 4HVC ANP 0.03723 0.28459
162 3RLF MAL 0.006785 0.28382
163 3NHB ADP 0.03568 0.28256
164 1VAY AZA 0.01331 0.28239
165 3BJC WAN 0.007851 0.28216
166 1VMK GUN 0.01111 0.28211
167 1T74 DHT 0.03693 0.28192
168 1L1Y BGC 0.01533 0.28132
169 2O2U 738 0.03928 0.28109
170 3TL1 JRO 0.0315 0.28063
171 3N7S 3N7 0.009601 0.28038
172 2PIE GLU 0.006419 0.27891
173 2ZEY MAN 0.03612 0.27829
174 4WLB SER 0.03907 0.27826
175 2OG7 SIN 0.01703 0.27814
176 1W9O ASN 0.01942 0.27802
177 2EUG URA 0.02099 0.2776
178 4UMX VVS 0.0422 0.27711
179 4BTB PRO 0.01627 0.27614
180 1B56 PLM 0.04587 0.27535
181 4WGI 3M6 0.03113 0.27533
182 3LXI CAM 0.04798 0.27524
183 1Y7P RIP 0.04846 0.27524
184 4MGA 27L 0.002439 0.27523
185 4UYF 73B 0.0286 0.27214
186 3CMJ SRT 0.03844 0.27119
187 1NQ7 HIS 0.01784 0.27094
188 3O01 DXC 0.0002639 0.26996
189 1J78 VDY 0.02725 0.26916
190 3CV2 COA 0.03876 0.26799
191 3SXU ASP 0.0002001 0.26778
192 4IA6 EIC 0.01402 0.26687
193 1TV5 N8E 0.0307 0.26611
194 2BP1 FLC 0.02454 0.26557
195 3AQT RCO 0.03532 0.26508
196 2D0T PIM 0.03383 0.26455
197 1X8D RNS 0.004424 0.26399
198 2YMZ LAT 0.04541 0.26229
199 3I9U DTU 0.04262 0.26229
200 4WH9 3M8 0.02909 0.26203
201 3FW3 GLC 0.008678 0.26174
202 3F33 PFL 0.03377 0.26168
203 4G9Z C 0.01929 0.25973
204 2VWA PTY 0.04018 0.25854
205 2BHW XAT 0.02667 0.25819
206 3KL3 DHI 0.04914 0.25278
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