Receptor
PDB id Resolution Class Description Source Keywords
4ELF 2.3 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA C:201;
D:201;
F:201;
G:201;
H:203;
E:201;
B:201;
A:201;
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...
35I B:203;
E:203;
A:203;
C:203;
H:202;
G:203;
D:203;
F:203;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 9.4 nM
540.537 C27 H27 F3 N6 O3 COc1c...
CL B:202;
G:202;
A:202;
D:202;
F:202;
C:202;
H:201;
E:202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
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 (233)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 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 3NZD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
14 3GHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 3NXV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
16 1PD9 - CO4 C19 H24 N6 O3 Cc1c(cnc2c....
17 3NXX Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
18 1DHF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
19 3F8Y Ki = 8.3 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
20 3GYF ic50 = 12.3 nM 51P C16 H16 N4 O2 C/C(=C/c1c....
21 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
22 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
23 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
25 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
26 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
27 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
28 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
29 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
31 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
32 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
33 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
34 3GHW Kd = 0.02 uM GHW C19 H18 N4 O6 S2 Cc1c(c2c(s....
35 1HFR Ki = 790 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
36 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
37 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
38 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
39 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
40 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
41 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
42 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
43 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
44 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
46 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
47 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
48 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
49 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
50 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
51 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
52 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
53 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
54 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
55 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
56 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
57 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
59 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
60 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
61 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
62 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
63 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
64 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
65 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
66 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
67 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
68 4TU5 ic50 = 18 nM 06W C22 H23 N5 O CCc1c(c(nc....
69 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
71 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
72 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
73 3FYW Ki = 0.23 nM I2H C19 H22 N4 O3 COc1cc(c2c....
74 3FRD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
75 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
76 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
77 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
78 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
79 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
80 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
81 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
82 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
83 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
84 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
85 5ISQ Ki = 158.3 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
86 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
87 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
88 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
89 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
90 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
91 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
92 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
93 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
94 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
95 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
96 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
97 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
98 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
99 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
100 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
101 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
102 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
104 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
105 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
106 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
107 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
108 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
109 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
110 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
111 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
112 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
113 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
114 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
115 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
116 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
117 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
118 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
119 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
120 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
121 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
122 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
123 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
124 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
125 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
126 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
127 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
128 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
129 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
130 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
131 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
132 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
133 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
134 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
135 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
136 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
137 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
138 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
139 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
140 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
141 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
142 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
143 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
144 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
145 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
146 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
147 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
148 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
149 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
150 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
151 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
152 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
153 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
154 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
155 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
156 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
157 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
158 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
159 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
160 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
161 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 3IX9 Ki = 3.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
163 3DFR ic50 = 3 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
164 4H97 ic50 = 22 nM 53S C23 H24 N4 O Cc1ccc(cc1....
165 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
166 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
167 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
168 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
169 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
170 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
171 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
172 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
173 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
174 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
175 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
176 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
177 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
178 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
179 3EEL ic50 = 0.55 nM 53T C24 H26 N4 O Cc1cc(cc(c....
180 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
181 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
182 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
183 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
184 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
185 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
186 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
187 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
188 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
189 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
190 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
191 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
192 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
193 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
194 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
196 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
197 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
198 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
199 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
200 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
201 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
202 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
203 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
204 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
205 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
206 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
207 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
208 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
209 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
210 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
211 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
212 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
213 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
214 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
215 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
216 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
217 3TD8 ic50 = 1.2 nM D2R C22 H23 N5 O3 Cc1c(cnc2c....
218 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
219 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
220 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
221 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
222 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
223 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
224 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
225 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
226 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
227 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
228 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
229 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
230 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
231 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
232 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
233 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 35I; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 35I 1 1
2 RAR 0.849057 0.913043
3 52J 0.774775 0.898551
4 52I 0.774775 0.898551
5 31I 0.705357 0.897059
6 53I 0.675214 0.871429
7 53J 0.675214 0.871429
8 0U6 0.488722 0.837838
9 0U5 0.467153 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 4elg.bio4) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WYJ H78 0.007225 0.43283 None
2 5EW9 5VC 0.01868 0.42818 3.01205
3 4IGH FMN 0.02563 0.40769 3.01205
4 4IGH 1EA 0.02563 0.40769 3.01205
5 4IGH ORO 0.02563 0.40769 3.01205
6 3QCQ 3Q0 0.008292 0.43928 3.61446
7 3P0K FAD 0.004598 0.4036 3.61446
8 3KDU NKS 0.008951 0.4182 4.21687
9 4MNS 2AX 0.006425 0.4247 4.40252
10 4I67 G G G RPC 0.006484 0.42635 4.5977
11 1RYD GLC 0.02069 0.41171 4.81928
12 5K8V 6RE 0.01674 0.41115 6.0241
13 2Q2Y MKR 0.0336 0.40703 6.0241
14 2Q2Y ADP 0.0336 0.40703 6.0241
15 2Z7I 742 0.03645 0.4016 6.0241
16 5LX9 OLB 0.002712 0.43565 6.62651
17 5AAV GW5 0.0131 0.41535 6.62651
18 2XMY CDK 0.03041 0.40299 7.22892
19 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.00556 0.45246 7.83133
20 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01646 0.41054 7.83133
21 3KRR DQX 0.02923 0.40319 8.43373
22 5IXK 6EW 0.00889 0.40315 11.4458
23 2B4B B33 0.01285 0.42046 12.0482
24 3EWK FAD 0.00116 0.41438 12.0482
25 3QSB 743 0.02171 0.4005 12.0482
26 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.01142 0.40905 13
27 3G08 FEE 0.0146 0.41245 13.1313
28 1M2Z BOG 0.003351 0.48323 15.0602
29 1TV5 N8E 0.01217 0.42172 15.0602
30 5LXT GDP 0.01935 0.42347 15.6627
31 2CB8 MYA 0.01049 0.42893 16.092
32 3Q8G PEE 0.02112 0.40508 19.2771
33 1PVS 7HP 0.03713 0.4051 20.4819
34 5L2J 70E 0.01195 0.42389 25.5102
35 5L2J 6UL 0.01123 0.42389 25.5102
36 2VL8 UDP 0.002197 0.40291 27.1084
37 2VL8 CTS 0.003849 0.40239 27.1084
38 3NRR NAP 0.0000000004721 0.73833 46.988
39 3NRR D16 0.0000000008176 0.73484 46.988
Pocket No.: 2; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 4elg.bio6) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5V4R MGT 0.01578 0.4283 2.46914
2 1H5T TYD 0.01861 0.40446 3.61446
3 3KP6 SAL 0.01245 0.42392 4.63576
4 4L1F COS 0.0038 0.40881 9.63855
Pocket No.: 3; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 4elg.bio8) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NF8 BOG 0.01855 0.42273 None
2 1DRJ RIP 0.0311 0.40024 1.20482
3 1S4P GDP 0.01714 0.40329 4.81928
4 2QE4 JJ3 0.007465 0.42137 6.62651
5 3ROE THM 0.01757 0.41064 6.62651
6 3UU7 2OH 0.0273 0.40496 6.62651
Pocket No.: 4; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found: 2
This union binding pocket(no: 4) in the query (biounit: 4elg.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AZC PGT 0.02908 0.40253 2.40964
2 4LWU 20U 0.01841 0.40248 17.6471
Pocket No.: 5; Query (leader) PDB : 4ELG; Ligand: 52I; Similar sites found: 20
This union binding pocket(no: 5) in the query (biounit: 4elg.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WYJ H78 0.007337 0.41923 None
2 5EW9 5VC 0.03922 0.40166 3.01205
3 3QCQ 3Q0 0.02291 0.40656 3.61446
4 4I67 G G G RPC 0.01586 0.41443 4.5977
5 3KP6 SAL 0.02583 0.40639 4.63576
6 1RYD GLC 0.02458 0.41489 4.81928
7 1S4P GDP 0.01671 0.40946 4.81928
8 4XH0 ADP 0.04137 0.40226 4.81928
9 5LX9 OLB 0.00274 0.44348 6.62651
10 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.008176 0.44959 7.83133
11 4L1F COS 0.00452 0.40866 9.63855
12 3QSB 743 0.02073 0.40856 12.0482
13 1M2Z BOG 0.005254 0.4755 15.0602
14 1TV5 N8E 0.02013 0.41745 15.0602
15 2CB8 MYA 0.005946 0.44878 16.092
16 4LWU 20U 0.01423 0.4092 17.6471
17 5L2J 6UL 0.01538 0.40539 25.5102
18 5L2J 70E 0.01642 0.40539 25.5102
19 3NRR NAP 0.00000000009564 0.72699 46.988
20 3NRR D16 0.0000000001495 0.72657 46.988
Pocket No.: 6; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found: 3
This union binding pocket(no: 6) in the query (biounit: 4elg.bio5) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZPG 5GP 0.02616 0.4137 6.0241
2 4UCC ZKW 0.02872 0.40155 7.22892
3 4ZOM 4Q3 0.009973 0.40233 11.4458
Pocket No.: 7; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found: 1
This union binding pocket(no: 7) in the query (biounit: 4elg.bio7) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XH0 ADP 0.02433 0.41107 4.81928
Pocket No.: 8; Query (leader) PDB : 4ELG; Ligand: 52I; Similar sites found: 3
This union binding pocket(no: 8) in the query (biounit: 4elg.bio7) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5K8V 6RE 0.02155 0.40119 6.0241
2 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.02444 0.40479 7.83133
3 5LXT GDP 0.02155 0.4163 15.6627
Pocket No.: 9; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found: 3
This union binding pocket(no: 9) in the query (biounit: 4elg.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RW3 TDA 0.04672 0.41825 8.43373
2 3W54 RNB 0.01159 0.40924 13.253
3 1DL2 NAG NAG BMA 0.02652 0.40458 21.0843
Pocket No.: 10; Query (leader) PDB : 4ELG; Ligand: 52J; Similar sites found: 1
This union binding pocket(no: 10) in the query (biounit: 4elg.bio3) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LIA 6XN 0.02629 0.403 11.4458
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