Receptor
PDB id Resolution Class Description Source Keywords
3FL8 2.29 Å EC: 1.5.1.3 CRYSTAL STRUCTURE OF B. ANTHRACIS DIHYDROFOLATE REDUCTASE (DHFR) WITH RAB1, A TMP-DIHYDROPHTHALAZINE DERIVATIVE BACILLUS ANTHRACIS OXIDOREDUCTASE PYRIMIDINE DIHYDROPHTHALAZINE
Ref.: CRYSTAL STRUCTURE OF BACILLUS ANTHRACIS DIHYDROFOLATE REDUCTASE WITH THE DIHYDROPHTHALAZINE-BASED TRIMETHOPRIM DERIVATIVE RAB1 PROVIDES A STRUCTURAL EXPLANATION OF POTENCY AND SELECTIVITY. ANTIMICROB.AGENTS CHEMOTHER. V. 53 3065 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:300;
B:300;
C:300;
D:300;
E:300;
F:300;
G:300;
H:300;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
RAR A:200;
B:200;
C:200;
D:200;
E:200;
F:200;
G:200;
H:200;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
ic50 = 54 nM
486.566 C27 H30 N6 O3 CCC[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ELG 2.1 Å EC: 1.5.1.3 STRUCTURE-ACTIVITY RELATIONSHIP GUIDES ENANTIOMERIC PREFEREN POTENT INHIBITORS OF B. ANTHRACIS DIHYDROFOLATE REDUCTASE BACILLUS ANTHRACIS DIHYDROFOLATE REDUCTASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBCOMPLEX
Ref.: STRUCTURE-ACTIVITY RELATIONSHIP FOR ENANTIOMERS OF INHIBITORS OF B. ANTHRACIS DIHYDROFOLATE REDUCTASE. BIOCHIM.BIOPHYS.ACTA V.1834 46 2013
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
2 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
4 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
5 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
6 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
7 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
8 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
9 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
2 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
4 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
5 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
6 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
7 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
8 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
9 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
50% Homology Family (253)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2FZJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3K47 ic50 = 14.5 uM D09 C16 H16 N4 O2 C/C(=Cc1co....
3 3D80 - Q22 C21 H19 N7 O c1cc2c(cc1....
4 3D84 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 3K45 ic50 = 3.9 uM 51P C16 H16 N4 O2 C/C(=C/c1c....
6 1U70 Ki = 230 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
7 4QJC ic50 = 0.15 uM IXE C14 H11 F3 N6 CN(c1cc(c(....
8 4QHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 2C2S ic50 = 0.15 uM 34B C8 H20 B10 N4 [BH]1234[B....
10 1U71 - MXA C17 H19 N5 O2 Cc1c(cnc2c....
11 4G95 Ki = 24.4 nM OAG C14 H12 Cl2 N6 c1cc(c(cc1....
12 1OHJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 6A7C Ki = 22.5 nM 9QO C21 H28 N8 O2 CCc1c(c(nc....
14 3NZD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 3GHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
16 3NXV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
17 1PD9 - CO4 C19 H24 N6 O3 Cc1c(cnc2c....
18 3NXX Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
19 1DHF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
20 3F8Y Ki = 8.3 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
21 3GYF ic50 = 12.3 nM 51P C16 H16 N4 O2 C/C(=C/c1c....
22 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
23 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
24 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
26 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
27 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
28 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
29 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
30 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
31 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
32 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
33 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
34 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
35 3GHW Kd = 0.02 uM GHW C19 H18 N4 O6 S2 Cc1c(c2c(s....
36 1HFR Ki = 790 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
37 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
38 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
39 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
40 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
41 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
42 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
43 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
44 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
45 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
47 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
48 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
49 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
50 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
51 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
52 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
53 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
54 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
55 6A7E Ki = 18.1 nM 9QR C21 H28 N8 O2 CCc1c(c(nc....
56 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
57 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
59 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
60 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
61 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
62 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
63 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
64 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
65 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
66 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
68 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
70 6MTH - DHF C19 H21 N7 O6 c1cc(ccc1C....
71 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
72 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
73 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
74 6MT8 - DHF C19 H21 N7 O6 c1cc(ccc1C....
75 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 5Z6M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
77 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
78 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
79 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
80 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
81 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
82 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
84 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
85 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
86 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
87 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
88 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
89 6CXK - DHF C19 H21 N7 O6 c1cc(ccc1C....
90 5UJX - FOL C19 H19 N7 O6 c1cc(ccc1C....
91 6MR9 - THG C19 H23 N7 O6 c1cc(ccc1C....
92 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
93 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
94 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
95 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
96 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
97 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
98 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
99 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
100 5UIO - 8DM C12 H14 N2 O5 c1cc(ccc1C....
101 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
105 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
106 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
107 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
108 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
109 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
110 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
111 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
112 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
113 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
114 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
115 6CYV - DHF C19 H21 N7 O6 c1cc(ccc1C....
116 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
117 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
118 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
119 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
120 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
121 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
122 5UIH Kd = 0.188 mM 8CV C10 H15 N5 [H]/N=C(/N....
123 5Z6F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
124 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
125 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
126 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
127 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
128 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
129 6CQA - PQD C17 H16 N6 c1cc(cc(c1....
130 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
131 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
132 5Z6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
134 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
135 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
136 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
137 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
138 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
139 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
140 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
141 5Z6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
142 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
143 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
144 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
145 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
146 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
147 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
148 4TU5 ic50 = 18 nM 06W C22 H23 N5 O CCc1c(c(nc....
149 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
150 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
151 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
152 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
153 3FYW Ki = 0.23 nM I2H C19 H22 N4 O3 COc1cc(c2c....
154 3FRD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
155 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
156 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
157 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
158 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
159 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
160 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
161 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
162 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
163 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
164 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
165 5ISQ Ki = 158.3 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
166 4FGH Ki = 2.9 nM 0U6 C30 H34 N6 O3 CCc1c(c(nc....
167 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
168 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
169 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
170 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
171 6PBO Ki = 2 nM O71 C25 H24 N4 O4 CCc1c(c(nc....
172 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
173 6ND2 - G8J C22 H23 N5 O CCc1c(c(nc....
174 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
175 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
176 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
177 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
178 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
179 6P9Z Ki = 0.71 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
180 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
181 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
182 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
183 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
184 3IX9 Ki = 3.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
185 3DFR ic50 = 3 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
186 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
187 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
188 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
189 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
190 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
191 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
192 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
193 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
194 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
195 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
196 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
197 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
198 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
199 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
200 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
201 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
202 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
203 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
204 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
205 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
206 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
207 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
208 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
209 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
210 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
211 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
212 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
213 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
214 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
216 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
217 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
218 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
219 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
220 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
221 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
222 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
223 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
224 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
225 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
226 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
227 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
228 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
229 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
230 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
231 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
232 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
233 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
234 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
235 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
236 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
237 3TD8 ic50 = 1.2 nM D2R C22 H23 N5 O3 Cc1c(cnc2c....
238 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
239 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
240 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
241 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
242 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
243 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
244 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
245 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
246 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
247 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
248 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
249 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
250 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
251 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
252 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
253 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RAR; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 RAR 1 1
2 35I 0.849057 0.913043
3 52I 0.803738 0.954545
4 52J 0.803738 0.954545
5 31I 0.731481 0.924242
6 53J 0.699115 0.897059
7 53I 0.699115 0.897059
8 0U6 0.515625 0.887324
9 0U5 0.503817 0.915493
10 TOP 0.4 0.69697
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 4elg.bio4) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3NRR D16 46.988
2 3NRR NAP 46.988
3 3NRR D16 46.988
4 3NRR NAP 46.988
Pocket No.: 2; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 4elg.bio6) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3NRR D16 46.988
2 3NRR D16 46.988
3 3NRR NAP 46.988
4 3NRR NAP 46.988
Pocket No.: 3; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 4elg.bio8) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3NRR D16 46.988
2 3NRR NAP 46.988
3 3NRR D16 46.988
4 3NRR NAP 46.988
Pocket No.: 4; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 4elg.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3NRR D16 46.988
2 3NRR NAP 46.988
3 3NRR D16 46.988
4 3NRR NAP 46.988
Pocket No.: 5; Query (leader) PDB : 4ELG; Ligand: 52I; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 4elg.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3NRR D16 46.988
2 3NRR NAP 46.988
3 3NRR D16 46.988
4 3NRR NAP 46.988
Pocket No.: 6; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4elg.bio5) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4elg.bio7) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ELG; Ligand: 52I; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4elg.bio7) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4elg.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4elg.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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