Receptor
PDB id Resolution Class Description Source Keywords
1m79 1.7 Å EC: 1.5.1.3 CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE ( NADPH) AND 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE (G W1466) CANDIDA ALBICANS OXIDOREDUCTASE ANTIFUNGAL TARGET REDUCTASE
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES OF CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE. HIGH RESOLUTION STRUCTURES OF THE HOLOENZYME AND AN INHIBITED TERNARY COMPLEX J.BIOL.CHEM. V. 272 30289 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MES A:201;
B:202;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
MQ1 A:194;
B:196;
Valid;
Valid;
none;
none;
ic50 = 320 nM
282.297 C15 H14 N4 O2 COc1c...
NDP A:193;
B:195;
Valid;
Valid;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AOE 1.6 Å EC: 1.5.1.3 CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE ( NADPH) AND 1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2- F] QUINAZOLINE (GW345) CANDIDA ALBICANS OXIDOREDUCTASE ANTIFUNGAL TARGET REDUCTASE
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES OF CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE. HIGH RESOLUTION STRUCTURES OF THE HOLOENZYME AND AN INHIBITED TERNARY COMPLEX. J.BIOL.CHEM. V. 272 30289 1997
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4H97 ic50 = 22 nM 53S C23 H24 N4 O Cc1ccc(cc1....
2 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
3 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
4 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
5 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
7 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
8 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
9 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
10 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
11 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
12 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
13 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
14 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
15 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4H97 ic50 = 22 nM 53S C23 H24 N4 O Cc1ccc(cc1....
2 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
3 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
4 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
5 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
7 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
8 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
9 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
10 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
11 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
12 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
13 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
14 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
15 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
50% Homology Family (220)
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 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
8 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
9 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
10 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
12 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
13 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
14 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
16 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
17 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
18 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
19 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
20 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
21 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
22 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
23 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
26 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
27 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
28 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
29 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
30 2C2S ic50 = 0.15 uM 34B C8 H20 B10 N4 [BH]1234[B....
31 1U71 - MXA C17 H19 N5 O2 Cc1c(cnc2c....
32 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
33 4G95 Ki = 24.4 nM OAG C14 H12 Cl2 N6 c1cc(c(cc1....
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 1OHJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
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 3NZD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
44 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
45 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
46 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
48 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
49 3GHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50 3NXV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
51 1PD9 - CO4 C19 H24 N6 O3 Cc1c(cnc2c....
52 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
53 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
54 3NXX Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
55 1DHF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
56 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
57 3F8Y Ki = 8.3 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
58 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
59 3GYF ic50 = 12.3 nM 51P C16 H16 N4 O2 C/C(=C/c1c....
60 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
61 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
62 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
63 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
64 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
65 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
67 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
68 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
69 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
70 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
71 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
72 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
73 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
74 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
75 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
76 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
77 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
78 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
79 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
80 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
81 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
82 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
83 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
84 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
85 3FRB Ka = 5.8e+06 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
86 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
87 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
88 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
89 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
90 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
91 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
92 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
93 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
94 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
95 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
96 3FYW Ki = 0.23 nM I2H C19 H22 N4 O3 COc1cc(c2c....
97 3FRD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
98 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
99 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
100 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
101 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
102 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
103 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
104 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
105 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
106 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
107 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
108 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
109 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
110 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
111 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
112 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
113 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
114 3FRA Ka = 7.6e+07 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
115 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
116 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
117 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
118 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
119 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
120 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
121 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
122 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
123 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
124 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
125 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
126 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
127 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
128 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
129 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
130 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
131 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
132 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
133 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
134 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
135 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
136 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
137 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
138 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
139 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
140 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
141 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
142 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
143 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
144 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
145 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
146 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
147 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
148 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
149 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
150 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
151 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
152 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
153 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
154 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
155 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
156 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
157 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
158 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
159 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
160 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
161 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
163 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
164 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
165 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
166 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
168 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
169 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
170 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
171 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
172 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
173 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
174 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
175 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
176 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
177 3IX9 Ki = 3.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
178 3DFR ic50 = 3 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
179 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
180 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
181 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
182 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
183 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
184 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
185 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
186 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
187 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
188 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
189 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
190 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
191 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
192 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
193 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
194 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
195 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
196 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
197 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
198 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
199 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
200 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
201 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
203 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
204 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
205 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
206 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
207 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
208 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
209 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
210 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
211 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
212 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
213 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
214 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
215 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
216 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
217 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
218 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
219 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
220 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MQ1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MQ1 1 1
Ligand no: 2; Ligand: NDP; Similar ligands found: 138
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 DG1 0.68 1
8 1DG 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 AP0 0.598361 0.948718
15 A2P 0.598039 0.881579
16 NJP 0.574803 0.923077
17 25L 0.550847 0.934211
18 ODP 0.550388 0.936709
19 NAX 0.544 0.949367
20 25A 0.53913 0.921053
21 2AM 0.529412 0.87013
22 NAP 0.514493 0.922078
23 EAD 0.507143 0.949367
24 A2D 0.504673 0.921053
25 NA0 0.496454 0.910256
26 TXD 0.496124 0.911392
27 AGS 0.495575 0.875
28 SAP 0.495575 0.875
29 P1H 0.493056 0.925926
30 CO7 0.489796 0.791209
31 TAP 0.489362 0.864198
32 PAP 0.482456 0.907895
33 BA3 0.481818 0.921053
34 NAJ PZO 0.478261 0.924051
35 ATP 0.477876 0.921053
36 B4P 0.477477 0.921053
37 AP5 0.477477 0.921053
38 ADP 0.477477 0.921053
39 OAD 0.47541 0.897436
40 5FA 0.473684 0.921053
41 APR 0.473684 0.896104
42 AQP 0.473684 0.921053
43 AR6 0.473684 0.896104
44 3OD 0.467742 0.897436
45 50T 0.464912 0.884615
46 PO4 PO4 A A A A PO4 0.463415 0.857143
47 V3L 0.461538 0.896104
48 2A5 0.46087 0.85
49 4AD 0.459016 0.875
50 ADQ 0.459016 0.897436
51 A1R 0.459016 0.841463
52 OVE 0.458716 0.8375
53 PPS 0.457627 0.811765
54 AD9 0.456897 0.897436
55 M33 0.45614 0.884615
56 CA0 0.45614 0.897436
57 ADJ 0.455882 0.879518
58 A3P 0.455357 0.894737
59 ACP 0.452174 0.897436
60 ENP 0.451613 0.85
61 UP5 0.451128 0.948052
62 SRP 0.45 0.8625
63 ANP 0.449153 0.897436
64 ACQ 0.449153 0.897436
65 PRX 0.448276 0.82716
66 5AL 0.445378 0.884615
67 ADX 0.443478 0.811765
68 A 0.436364 0.894737
69 AMP 0.436364 0.894737
70 4TC 0.433824 0.924051
71 DCA 0.433566 0.788889
72 ETB 0.433566 0.797753
73 BIS 0.433071 0.864198
74 1ZZ 0.433071 0.802326
75 00A 0.432 0.864198
76 ATF 0.429752 0.886076
77 3AM 0.427273 0.857143
78 N01 0.426573 0.884615
79 LAD 0.425197 0.821429
80 PR8 0.425197 0.811765
81 DTP 0.425 0.8375
82 AMO 0.424 0.886076
83 PAJ 0.424 0.843373
84 APC 0.423729 0.886076
85 UPA 0.423358 0.935897
86 PTJ 0.421875 0.853659
87 FYA 0.421875 0.860759
88 CNA 0.421429 0.910256
89 PUA 0.42069 0.9125
90 NXX 0.419118 0.910256
91 DND 0.419118 0.910256
92 AV2 0.418033 0.848101
93 COA 0.417808 0.788889
94 DAT 0.415254 0.8375
95 NDO 0.414966 0.897436
96 139 0.414286 0.901235
97 TAT 0.413223 0.886076
98 3AT 0.413223 0.896104
99 YLB 0.413043 0.784091
100 ABM 0.412281 0.848101
101 YAP 0.412214 0.875
102 YLP 0.411765 0.784091
103 ME8 0.410853 0.802326
104 NB8 0.410853 0.853659
105 SON 0.410256 0.886076
106 AHX 0.409449 0.853659
107 DLL 0.409449 0.909091
108 CAO 0.409396 0.763441
109 COS 0.409396 0.771739
110 30N 0.409396 0.72449
111 AMX 0.409396 0.797753
112 APX 0.407692 0.841463
113 SRA 0.40708 0.85
114 CMX 0.406667 0.788889
115 SCO 0.406667 0.788889
116 TYM 0.405797 0.886076
117 COD 0.405594 0.777778
118 OXK 0.405229 0.771739
119 CA6 0.405229 0.70297
120 AP2 0.405172 0.886076
121 A12 0.405172 0.886076
122 LAQ 0.404412 0.802326
123 T5A 0.404255 0.914634
124 FAM 0.403974 0.771739
125 FCX 0.403974 0.763441
126 ACO 0.403974 0.763441
127 AMP MG 0.403509 0.825
128 ADP VO4 0.403226 0.860759
129 YLC 0.402878 0.823529
130 1VU 0.402597 0.763441
131 FA5 0.401515 0.886076
132 HAX 0.401316 0.771739
133 CAJ 0.4 0.771739
134 AR6 AR6 0.4 0.871795
135 APU 0.4 0.923077
136 AFH 0.4 0.843373
137 A U 0.4 0.898734
138 TXA 0.4 0.886076
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 1AOE; Ligand: GW3; Similar sites found: 132
This union binding pocket (no: 1) in the query (biounit: 1aoe.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1AOE GW3 5.134e-21 1
2 3EEL 53T 8.882e-16 0.81477
3 2FZH DH1 1.51e-14 0.78427
4 1J3I NDP 5.762e-14 0.75331
5 3SRU NAP 3.724e-13 0.74094
6 2BL9 CP6 1.207e-13 0.72476
7 2CIG 1DG 9.464e-13 0.72004
8 4KM2 ATR 2.576e-13 0.72
9 4DP3 MMV 1.119e-12 0.71986
10 1U70 MTX 1.525e-12 0.71524
11 1U72 MTX 2.425e-12 0.7127
12 3RG9 NDP 8.129e-13 0.70346
13 3NRR UMP 6.069e-11 0.70182
14 3KJS NAP 3.168e-12 0.69458
15 3IX9 NDP 4.697e-13 0.68235
16 4EIL NDP 1.267e-11 0.66427
17 4M7V RAR 6.393e-11 0.65515
18 2DRC MTX 1.542e-09 0.6329
19 1DR1 NAP 1.203e-11 0.62924
20 3IA4 NDP 3.048e-11 0.59928
21 2W9S NDP 1.978e-11 0.59186
22 4OR7 NAP 1.558e-11 0.58906
23 3DFR NDP 2.808e-10 0.54251
24 1D1G NDP 4.118e-09 0.50383
25 4ELG 52J 3.562e-08 0.49199
26 4ELG 52I 4.672e-08 0.48966
27 4HA9 NDP 5.987e-07 0.43148
28 4OR7 25U 2.277e-08 0.42389
29 3IA4 MTX 7.901e-08 0.4211
30 4EJ1 FOL 2.367e-07 0.41285
31 3DFR MTX 2.826e-07 0.39977
32 1D1G MTX 3.436e-07 0.39063
33 2W9S TOP 3.72e-08 0.38431
34 1JUV NDP 0.01874 0.37564
35 2WTV ZZL 0.03049 0.368
36 1PS9 FAD 0.0249 0.35583
37 3L5R 47X 0.04118 0.34171
38 1GUZ NAD 0.009658 0.34152
39 2Q4W FAD 0.03521 0.34128
40 4LH0 GLV 0.04836 0.33905
41 3V49 PK0 0.01619 0.33787
42 4USI ATP 0.03403 0.32899
43 1LDN NAD 0.04373 0.32841
44 1O97 AMP 0.02498 0.32746
45 2X3F APC 0.04764 0.32582
46 4TQG NDP 0.04643 0.32502
47 3IHG FAD 0.04105 0.3246
48 3ZEU AGS 0.01324 0.32368
49 3OFK SAH 0.01665 0.31909
50 1ZDU P3A 0.03252 0.31904
51 3OTI TYD 0.01757 0.31803
52 3ZEU ADP 0.01927 0.31547
53 1NLM UD1 0.01501 0.31453
54 1BW9 PPY 0.007668 0.31433
55 4OKW 198 0.04253 0.31407
56 4JWJ SAH 0.0129 0.31346
57 2FNA ADP 0.04173 0.31261
58 2QV7 ADP 0.01266 0.3125
59 1C1X HFA 0.01197 0.31233
60 4MQ1 2C3 0.04355 0.31232
61 2BUP ADP 0.04733 0.31166
62 4JNE ATP 0.02266 0.31154
63 2IYA UDP 0.02005 0.31134
64 3ZET AMP 0.007349 0.31035
65 4PL8 ATP 0.04171 0.31004
66 2FFU UDP 0.03881 0.30964
67 3ATV ADP 0.04376 0.30952
68 2ACV UDP 0.01181 0.30929
69 2GV8 NDP 0.04181 0.3088
70 1G63 FMN 0.04448 0.30811
71 2V7Y ADP 0.01583 0.30797
72 2IYF UDP 0.002514 0.3077
73 4OUC 5ID 0.0307 0.30655
74 3EYH IZA 0.04221 0.30643
75 3RYC GDP 0.03552 0.30626
76 1PJS NAD 0.03253 0.30511
77 2Q4H AMP 0.03671 0.30459
78 3S2U UD1 0.0463 0.30454
79 1Q8Y ADE 0.03217 0.30444
80 1ZRH A3P 0.02236 0.30168
81 1KYU SER 0.02595 0.30087
82 3B6C SDN 0.03824 0.30083
83 1Z6T ADP 0.02578 0.30079
84 3OBU PRO 0.0427 0.30046
85 2RDE C2E 0.0464 0.29983
86 3M2W L8I 0.02092 0.29927
87 3CB2 GDP 0.03252 0.29888
88 1U5R ATP 0.03361 0.2987
89 2AOT SAH 0.01839 0.29816
90 1BYG STU 0.03831 0.29793
91 3QFU ADP 0.03856 0.29615
92 4QOS ADP 0.03657 0.29494
93 3RK1 ATP 0.03407 0.2948
94 1NST A3P 0.03795 0.29465
95 3S0E EOL 0.03457 0.29156
96 2DPY ADP 0.0003968 0.28971
97 3TL1 JRO 0.02259 0.28933
98 3ZOA ACR 0.04965 0.28816
99 3HWW AKG 0.04575 0.28501
100 1MQB ANP 0.04244 0.28474
101 4EPL JAI 0.04334 0.28447
102 3N7H DE3 0.009631 0.28334
103 3B5J 12D 0.03695 0.28116
104 1VRP ADP 0.03879 0.28071
105 1B4N GUA 0.03321 0.2807
106 4IEE AGS 0.03744 0.28043
107 4W9F 3JU 0.03414 0.27901
108 3NHB ADP 0.04511 0.27872
109 1GOJ ADP 0.01766 0.27595
110 2XT3 ADP 0.03402 0.27557
111 4BTB PRO 0.02519 0.27539
112 3H4S ADP 0.02306 0.27508
113 4FRZ ADP 0.02509 0.27447
114 1JJ7 ADP 0.04991 0.27275
115 2VOH CIT 0.0006606 0.27239
116 2OBM ADP 0.02606 0.27234
117 3FVU IAC 0.03377 0.27227
118 1NQ7 HIS 0.02832 0.272
119 2AWN ADP 0.01287 0.27079
120 3SQP 3J8 0.0407 0.27072
121 4BKS X6C 0.02098 0.27061
122 1WDI CIT 0.03313 0.27001
123 1FWV SGA 0.04251 0.2698
124 1TV5 N8E 0.006062 0.26967
125 1G6H ADP 0.04583 0.26618
126 1WUW TSU 0.008078 0.2649
127 2O5Z ANO 0.03762 0.26218
128 4CCW VKC 0.03833 0.26196
129 3TDC 0EU 0.02169 0.25772
130 3CV2 OXL 0.03506 0.25689
131 3SXU ASP 0.007706 0.25429
132 3A16 PXO 0.02954 0.25364
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