Receptor
PDB id Resolution Class Description Source Keywords
3qlz 1.94 Å EC: 1.5.1.3 CANDIDA GLABRATA DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADP [3-(2,5-DIMETHOXYPHENYL)PROP-1-YN-1-YL]-6-PROPYLPYRIMIDINE-D IAMINE (UCP130B) CANDIDA GLABRATA ANTIFUNGAL AGENTS CANDIDA GLABRATA DRUG DESIGN ENZYME INHFUNGAL PROTEINS MODELS MOLECULAR STRUCTURE STRUCTURE-ACTRELATIONSHIP TETRAHYDROFOLATE DEHYDROGENASE OXIDOREDUCTASOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF CANDIDA ALBICANS DIHYDROFOLAT REDUCTASE BOUND TO PROPARGYL-LINKED ANTIFOLATES REV FLEXIBILITY OF ACTIVE SITE LOOP RESIDUES CRITICAL F POTENCY AND SELECTIVITY. CHEM.BIOL.DRUG DES. V. 78 505 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:230;
A:231;
B:230;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NAP A:228;
B:228;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
QLZ A:229;
B:229;
Valid;
Valid;
none;
none;
ic50 = 15 nM
326.393 C18 H22 N4 O2 CCCc1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EEL 1.95 Å EC: 1.5.1.3 CANDIDA GLABRATA DIHYDROFOLATE REDUCTASE COMPLEXED WITH 2,4- [3-METHYL-3-(3-METHOXY-5-(3,5-DIMETHYLPHENYL)PHENYL)PROP-1-M ETHYLPYRIMIDINE(UCP11153TM) AND NADPH CANDIDA GLABRATA ENZYME OXIDOREDUCTASE
Ref.: PROBING THE ACTIVE SITE OF CANDIDA GLABRATA DIHYDRO REDUCTASE WITH HIGH RESOLUTION CRYSTAL STRUCTURES A SYNTHESIS OF NEW INHIBITORS CHEM.BIOL.DRUG DES. V. 73 62 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 3EEL ic50 = 0.55 nM 53T C24 H26 N4 O Cc1cc(cc(c....
2 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
3 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
4 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
5 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
6 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
7 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
8 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3EEL ic50 = 0.55 nM 53T C24 H26 N4 O Cc1cc(cc(c....
2 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
3 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
4 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
5 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
6 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
7 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
8 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
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: NAP; Similar ligands found: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NPW 0.525547 0.8875
31 NZQ 0.521739 0.910256
32 CNA 0.521739 0.959459
33 NDP 0.514493 0.922078
34 PO4 PO4 A A A A PO4 0.503937 0.930556
35 1DG 0.503401 0.922078
36 DG1 0.503401 0.922078
37 NAD TDB 0.5 0.696078
38 TXP 0.5 0.922078
39 NMN AMP PO4 0.492958 0.921053
40 25L 0.492308 0.958904
41 25A 0.492063 0.972222
42 NAD NDT 0.490909 0.747368
43 NMN 0.486726 0.888889
44 NGD 0.485714 0.935065
45 2AM 0.477876 0.891892
46 ADP 0.458333 0.945205
47 PAP 0.451613 0.931507
48 ADP MG 0.45082 0.906667
49 ADP BEF 0.447154 0.883117
50 BEF ADP 0.447154 0.883117
51 A2D 0.445378 0.945205
52 SAP 0.44 0.896104
53 AGS 0.44 0.896104
54 ADP PO3 0.44 0.944444
55 M33 0.439024 0.906667
56 AR6 AR6 0.438849 0.945205
57 BA3 0.438017 0.945205
58 ATP MG 0.436508 0.906667
59 ADP BMA 0.43609 0.92
60 OAD 0.43609 0.92
61 ATP 0.435484 0.945205
62 B4P 0.434426 0.945205
63 AP5 0.434426 0.945205
64 GAP 0.433071 0.92
65 0WD 0.432432 0.922078
66 2A5 0.432 0.87013
67 5FA 0.432 0.945205
68 AQP 0.432 0.945205
69 00A 0.428571 0.909091
70 CA0 0.427419 0.92
71 ADP ALF 0.426357 0.871795
72 ALF ADP 0.426357 0.871795
73 ACP 0.424 0.92
74 NAJ PZO 0.423841 0.897436
75 ADP VO4 0.423077 0.932432
76 ANP MG 0.423077 0.896104
77 V3L 0.421875 0.945205
78 ACQ 0.421875 0.92
79 ADQ 0.421053 0.92
80 APR 0.420635 0.918919
81 AR6 0.420635 0.918919
82 ATP A A A 0.42029 0.958333
83 CO7 0.419753 0.786517
84 1ZZ 0.419118 0.841463
85 3OD 0.419118 0.92
86 DLL 0.41791 0.958904
87 AD9 0.417323 0.92
88 OVE 0.416667 0.857143
89 NAX 0.416667 0.875
90 MYR AMP 0.416058 0.841463
91 AV2 0.415385 0.868421
92 A3P 0.414634 0.944444
93 NNR 0.414414 0.72973
94 ALF ADP 3PG 0.413793 0.8625
95 LA8 ALF 3PG 0.413793 0.8625
96 ANP 0.410853 0.92
97 A1R 0.410448 0.860759
98 ABM 0.409836 0.893333
99 A 0.408333 0.944444
100 AMP 0.408333 0.944444
101 SON 0.408 0.933333
102 5AL 0.407692 0.932432
103 PPS 0.407692 0.829268
104 NAI 0.406897 0.909091
105 DAL AMP 0.406015 0.932432
106 ADX 0.404762 0.829268
107 ATF 0.40458 0.907895
108 AMP DBH 0.404255 0.894737
109 139 0.402685 0.875
110 AMP MG 0.401639 0.893333
111 50T 0.401575 0.906667
112 SRP 0.401515 0.907895
113 3AM 0.4 0.90411
114 FA5 0.4 0.933333
Ligand no: 2; Ligand: QLZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 QLZ 1 1
2 N22 0.791045 0.960784
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 3EEL; Ligand: 53T; Similar sites found: 130
This union binding pocket (no: 1) in the query (biounit: 3eel.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3EEL 53T 8.197e-21 1
2 1J3I NDP 1.956e-16 0.84895
3 1AOE GW3 8.882e-16 0.82988
4 2FZH DH1 5.107e-15 0.80825
5 2CIG 1DG 4.552e-15 0.80723
6 4DP3 MMV 5.773e-15 0.8065
7 3NRR UMP 2.726e-13 0.79608
8 3KJS NAP 7.994e-15 0.79345
9 3RG9 NDP 3.22e-15 0.79244
10 2BL9 CP6 1.998e-15 0.79228
11 1U70 MTX 2.387e-14 0.78484
12 3SRU NAP 4.363e-14 0.78053
13 1U72 MTX 5.873e-14 0.77601
14 4KM2 ATR 1.199e-13 0.74082
15 4M7V RAR 3.502e-12 0.70458
16 3IX9 NDP 2.536e-13 0.70007
17 4EIL NDP 1.943e-12 0.69942
18 2DRC MTX 1.041e-10 0.68065
19 1DR1 NAP 1.457e-12 0.66365
20 3IA4 NDP 7.313e-13 0.64608
21 2W9S NDP 5.878e-13 0.63761
22 4OR7 NAP 3.696e-13 0.63297
23 3DFR NDP 2.421e-12 0.5966
24 1D1G NDP 2.863e-10 0.53547
25 4ELG 52J 2.012e-08 0.50486
26 4ELG 52I 2.182e-08 0.50409
27 4OR7 25U 8.329e-10 0.44626
28 4HA9 NDP 8.588e-07 0.43281
29 3IA4 MTX 6.475e-08 0.42407
30 4EJ1 FOL 1.388e-07 0.41653
31 2W9S TOP 6.251e-10 0.4086
32 3DFR MTX 8.091e-07 0.4006
33 1D1G MTX 2.746e-07 0.39023
34 1JUV NDP 0.01202 0.38424
35 3HVJ 705 0.02906 0.35489
36 1PS9 FAD 0.03989 0.35127
37 3BWY DNC 0.01866 0.34655
38 1IDA 0PO 0.04302 0.3395
39 4J1Q NDP 0.02716 0.33786
40 3FGU ANP 0.0381 0.33763
41 2DT5 NAD 0.03032 0.33689
42 1RKX NAD 0.03818 0.33684
43 1RPN NDP 0.01744 0.33549
44 1H74 ADP 0.04683 0.33484
45 4TQG NDP 0.04131 0.33482
46 4A0S NAP 0.03954 0.33398
47 1ZDU P3A 0.01057 0.33377
48 2VCH UDP 0.04974 0.3337
49 3U7S 017 0.03155 0.33349
50 2C1X UDP 0.03528 0.33341
51 2R5P MK1 0.03621 0.33185
52 3PLZ 470 0.0269 0.33091
53 3A06 NDP 0.04881 0.33035
54 4NBW NAD 0.03245 0.32948
55 1GUZ NAD 0.03564 0.32872
56 2C94 TSF 0.04411 0.32871
57 1YNQ NDP 0.03777 0.32867
58 3B4Y F42 0.04236 0.32426
59 3G2O SAM 0.01671 0.3234
60 3GRU AMP 0.04097 0.32203
61 3T7S SAM 0.02272 0.32202
62 2B3D FAD 0.03162 0.32106
63 1QPG MAP 0.04465 0.32102
64 3GPO APR 0.03092 0.32085
65 1JAY NAP 0.03077 0.31975
66 3LF0 ATP 0.01915 0.31917
67 2BUP ADP 0.02913 0.31864
68 2Q4V ACO 0.04695 0.31759
69 2QV7 ADP 0.01184 0.31676
70 4JK3 NAD 0.04505 0.31576
71 3ATV ADP 0.03526 0.31575
72 2ACV UDP 0.008139 0.31575
73 1WDK NAD 0.02648 0.31542
74 3H4T UDP 0.02647 0.31525
75 2JLB UDM 0.04749 0.31465
76 3VX3 ADP 0.0358 0.31388
77 2FFU UDP 0.04229 0.3135
78 2FAV APR 0.04102 0.31299
79 1DJN ADP 0.04422 0.31146
80 3TDV GDP 0.03877 0.31105
81 4QC6 30N 0.034 0.3106
82 2IYA UDP 0.03167 0.30908
83 3OTI TYD 0.03839 0.30897
84 4N3A UDP 0.04869 0.30859
85 1NLM UD1 0.02945 0.30773
86 2IYF UDP 0.005508 0.3073
87 1JD5 ALA 0.04693 0.30704
88 1O94 ADP 0.04481 0.30674
89 1ZRH A3P 0.02082 0.3062
90 4UTW RFW 0.03104 0.30564
91 3OCP CMP 0.005005 0.30458
92 2YVJ NAI 0.04129 0.30242
93 4N39 UDP 0.02538 0.30234
94 3UYT 0CK 0.02715 0.30209
95 3VCY UD1 0.03565 0.30046
96 3ZET AMP 0.017 0.29925
97 2HJR APR 0.04546 0.2977
98 1NST A3P 0.0455 0.29744
99 3BD9 A3P 0.04102 0.29674
100 2RDK MAN 0.03306 0.29292
101 2AWN ADP 0.001376 0.28984
102 2VQO TFG 0.04212 0.28954
103 2QZ4 ADP 0.04888 0.28632
104 2W41 ADP 0.02246 0.2845
105 3B5J 12D 0.02557 0.28413
106 3PNA CMP 0.03052 0.28255
107 3NHB ADP 0.03063 0.28194
108 1MT6 SAH 0.04802 0.28054
109 2DPY ADP 0.002727 0.27994
110 4W9F 3JU 0.03919 0.27799
111 2OBM ADP 0.008933 0.27789
112 2J0B UDP 0.01297 0.27743
113 1SQS TLA 0.027 0.27542
114 4DVQ 1CA 0.04445 0.27177
115 2VOH CIT 0.001579 0.2711
116 1G6H ADP 0.03392 0.26876
117 2D2F ADP 0.0204 0.26817
118 1WQ1 AF3 0.04948 0.26761
119 3R9V DXC 0.02201 0.26735
120 1APZ ASP 0.0485 0.26577
121 2OH5 CTP 0.03054 0.26235
122 1D8C GLV 0.04995 0.26109
123 4CTK SVN 0.02951 0.26022
124 3W5J GDP 0.04007 0.25971
125 3CV2 OXL 0.03708 0.25875
126 1TV5 N8E 0.03122 0.25854
127 3TDC 0EU 0.02593 0.25799
128 2J5V PCA 0.03137 0.25789
129 3A16 PXO 0.04066 0.25555
130 1DOT NAG 0.01572 0.25236
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