Receptor
PDB id Resolution Class Description Source Keywords
4IXG 1.7 Å EC: 1.5.1.3 PCDHFR-268-K37S-N69F VARIANT PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE INHIBITOR TERNARY COMPLEX DOUBLE VARREDUCTASE OXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND MOLECULAR MODELING OF NOVEL PYRIDO[2,3-D]PYRIMIDINE ANALOGUES AS ANTIFOLATES; APPLICATION OF BUCHWALD-HARTWIG AMINATIONS OF HETER J.MED.CHEM. V. 56 4422 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IXG X:302;
Valid;
none;
ic50 = 0.076 uM
266.301 C14 H14 N6 CN(c1...
NDP X:301;
Valid;
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
2FZH 2.1 Å EC: 1.5.1.3 NEW INSIGHTS INTO DIHYDROFOLATE REDUCTASE INTERACTIONS: ANAL PNEUMOCYSTIS CARINII AND MOUSE DHFR COMPLEXES WITH NADPH ANH IGHLY POTENT TRIMETHOPRIM DERIVATIVES PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE TRIMETHOPRIM DERIVATIVES RING STACINTERACTIONS OXIDOREDUCTASE
Ref.: NEW INSIGHTS INTO DHFR INTERACTIONS: ANALYSIS OF PNEUMOCYSTIS CARINII AND MOUSE DHFR COMPLEXES WITH TWO HIGHLY POTENT 5-(OMEGA-CARBOXY(ALKYLOXY) TRIMET DERIVATIVES REVEALS CONFORMATIONAL CORRELATIONS WIT ACTIVITY AND NOVEL PARALLEL RING STACKING INTE
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
2 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
3 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
4 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
5 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
6 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
7 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
8 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
9 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
11 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
12 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
13 3TD8 ic50 = 1.2 nM D2R C22 H23 N5 O3 Cc1c(cnc2c....
14 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
15 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
17 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
19 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
20 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
21 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
22 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
23 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
2 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
3 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
4 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
5 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
6 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
7 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
8 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
9 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
11 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
12 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
13 3TD8 ic50 = 1.2 nM D2R C22 H23 N5 O3 Cc1c(cnc2c....
14 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
15 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
17 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
19 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
20 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
21 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
22 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
23 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
50% Homology Family (262)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2FZJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(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 - NDP C21 H30 N7 O17 P3 c1nc(c2c(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 6VCJ Ki = 0.11 mM NPX C14 H14 O3 C[C@H](c1c....
23 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
24 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
25 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
27 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
28 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
29 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
31 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
33 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
34 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
35 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
36 3GHW Kd = 0.02 uM GHW C19 H18 N4 O6 S2 Cc1c(c2c(s....
37 1HFR Ki = 790 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
38 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
39 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
40 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
41 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
42 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
43 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
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 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
50 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
51 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
52 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
53 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
54 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
55 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
56 6A7E Ki = 18.1 nM 9QR C21 H28 N8 O2 CCc1c(c(nc....
57 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
58 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
59 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
60 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
61 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
62 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
63 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
64 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
65 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
66 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
67 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
69 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
71 6MTH - DHF C19 H21 N7 O6 c1cc(ccc1C....
72 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
73 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
74 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
75 6MT8 - DHF C19 H21 N7 O6 c1cc(ccc1C....
76 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
77 5Z6M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
78 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
79 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
80 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
81 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
82 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
83 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
84 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
85 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
86 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
87 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
88 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
89 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
90 6CXK - DHF C19 H21 N7 O6 c1cc(ccc1C....
91 5UJX - FOL C19 H19 N7 O6 c1cc(ccc1C....
92 6MR9 - THG C19 H23 N7 O6 c1cc(ccc1C....
93 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
94 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
95 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
97 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
98 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
99 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
100 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
101 5UIO - 8DM C12 H14 N2 O5 c1cc(ccc1C....
102 3DAU - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
103 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
105 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
106 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
107 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
108 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
109 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
110 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
111 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
112 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
113 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
114 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
115 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
116 6CYV - DHF C19 H21 N7 O6 c1cc(ccc1C....
117 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
118 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
119 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
120 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
121 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
122 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
123 5UIH Kd = 0.188 mM 8CV C10 H15 N5 [H]/N=C(/N....
124 5Z6F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
125 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
126 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
127 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
128 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
129 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
130 6CQA - PQD C17 H16 N6 c1cc(cc(c1....
131 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
132 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
133 5Z6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
134 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
135 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
136 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
137 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
138 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
139 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
140 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
141 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
142 5Z6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
144 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
145 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
146 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
147 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
148 6PRD Ki = 1 nM OWG C33 H38 N6 O6 COc1ccc(cc....
149 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
150 6PR9 Ki = 2.6 nM OWV C29 H36 N6 O3 CCC(CC)[C@....
151 4TU5 ic50 = 18 nM 06W C22 H23 N5 O CCc1c(c(nc....
152 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
153 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
154 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
155 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
156 3FYW Ki = 0.23 nM XCF C19 H22 N4 O3 COc1cc(c2c....
157 3FRD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
158 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
159 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
160 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
161 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
162 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
163 6PR7 Ki = 1.4 nM OWP C31 H32 N6 O3 COc1cc(cc(....
164 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
165 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
166 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
167 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
168 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
169 5ISQ Ki = 158.3 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
170 4FGH Ki = 2.9 nM 0U6 C30 H34 N6 O3 CCc1c(c(nc....
171 6PR6 Ki = 1.7 nM OWS C31 H30 N6 O3 Cc1ccc(cc1....
172 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
173 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
174 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
175 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
176 6PBO Ki = 2 nM O71 C25 H24 N4 O4 CCc1c(c(nc....
177 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
178 6PR8 Ki = 1.4 nM OWJ C32 H32 N6 O3 Cc1cc(cc(c....
179 6ND2 - G8J C22 H23 N5 O CCc1c(c(nc....
180 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
181 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
182 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
183 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
184 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
185 6PRA - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
186 6P9Z Ki = 0.71 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
187 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
188 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
189 3FY8 Ki = 0.9 nM XCF C19 H22 N4 O3 COc1cc(c2c....
190 6PRB Ki = 0.7 nM OWM C29 H32 N6 O5 COc1cc(cc(....
191 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
192 3IX9 Ki = 3.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
193 3DFR ic50 = 3 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
194 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
195 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
196 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
197 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
198 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
199 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
200 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
201 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
202 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
203 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
204 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
205 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
206 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
207 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
208 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
209 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
210 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
211 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
212 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
213 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
214 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
215 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
216 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
217 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
218 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
219 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
220 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
221 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
222 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
223 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
224 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
225 3DAT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
226 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
227 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
228 4ELE Ki = 13.2 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
229 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
230 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
231 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
232 3FL9 ic50 = 77.2 mM TOP C14 H18 N4 O3 COc1cc(cc(....
233 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
234 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
235 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
236 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
237 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
238 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
239 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
240 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
241 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
242 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
243 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
244 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
245 3TD8 ic50 = 1.2 nM D2R C22 H23 N5 O3 Cc1c(cnc2c....
246 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
247 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
248 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
249 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
250 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
251 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
252 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
253 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
254 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
255 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
256 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
257 6RUM - TOP C14 H18 N4 O3 COc1cc(cc(....
258 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
259 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
260 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
261 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
262 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IXG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 IXG 1 1
2 IXF 0.683333 0.948718
3 IXE 0.633333 0.860465
4 COQ 0.432432 0.72549
5 PRD 0.43038 0.685185
6 DTM 0.421053 0.672727
Ligand no: 2; Ligand: NDP; Similar ligands found: 180
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 1DG 0.68 1
8 DG1 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 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 NDP DTT 0.528169 0.891566
25 6V0 0.519685 0.974026
26 NAP 0.514493 0.922078
27 7L1 0.507143 0.763441
28 EAD 0.507143 0.949367
29 A2D 0.504673 0.921053
30 TXE 0.503876 0.935897
31 NA0 0.496454 0.910256
32 TXD 0.496124 0.911392
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 HQG 0.483051 0.909091
38 PAP 0.482456 0.907895
39 BA3 0.481818 0.921053
40 NAJ PZO 0.478261 0.924051
41 ATP 0.477876 0.921053
42 HEJ 0.477876 0.921053
43 B4P 0.477477 0.921053
44 AP5 0.477477 0.921053
45 ADP 0.477477 0.921053
46 OAD 0.47541 0.897436
47 5FA 0.473684 0.921053
48 APR 0.473684 0.896104
49 AR6 0.473684 0.896104
50 AQP 0.473684 0.921053
51 AN2 0.473214 0.909091
52 3OD 0.467742 0.897436
53 50T 0.464912 0.884615
54 NAJ PYZ 0.464789 0.879518
55 9X8 0.463415 0.851852
56 PO4 PO4 A A A A PO4 0.463415 0.857143
57 V3L 0.461538 0.896104
58 2A5 0.46087 0.85
59 AT4 0.460177 0.886076
60 ADQ 0.459016 0.897436
61 4AD 0.459016 0.875
62 A1R 0.459016 0.841463
63 OVE 0.458716 0.8375
64 OMR 0.458647 0.813953
65 PPS 0.457627 0.811765
66 AD9 0.456897 0.897436
67 CA0 0.45614 0.897436
68 M33 0.45614 0.884615
69 ADJ 0.455882 0.879518
70 A3P 0.455357 0.894737
71 KG4 0.452174 0.897436
72 ACP 0.452174 0.897436
73 ENP 0.451613 0.85
74 UP5 0.451128 0.948052
75 SRP 0.45 0.8625
76 ACQ 0.449153 0.897436
77 ANP 0.449153 0.897436
78 PRX 0.448276 0.82716
79 A3R 0.447154 0.841463
80 5AL 0.445378 0.884615
81 KMQ 0.445312 0.886076
82 7D4 0.443478 0.8375
83 ADX 0.443478 0.811765
84 8LQ 0.442623 0.8625
85 8LH 0.438017 0.8625
86 6YZ 0.438017 0.897436
87 A 0.436364 0.894737
88 AMP 0.436364 0.894737
89 4TC 0.433824 0.924051
90 7D3 0.433628 0.8375
91 DCA 0.433566 0.788889
92 ETB 0.433566 0.797753
93 8LE 0.433333 0.851852
94 1ZZ 0.433071 0.802326
95 BIS 0.433071 0.864198
96 JNT 0.432 0.873418
97 00A 0.432 0.864198
98 QA7 0.430894 0.851852
99 ATF 0.429752 0.886076
100 DQV 0.428571 0.934211
101 0T1 0.427586 0.788889
102 8QN 0.427419 0.884615
103 5SV 0.427419 0.788235
104 3AM 0.427273 0.857143
105 N01 0.426573 0.884615
106 LAD 0.425197 0.821429
107 WAQ 0.425197 0.841463
108 PR8 0.425197 0.811765
109 DTP 0.425 0.8375
110 PAJ 0.424 0.843373
111 AMO 0.424 0.886076
112 APC 0.423729 0.886076
113 UPA 0.423358 0.935897
114 48N 0.422222 0.853659
115 PTJ 0.421875 0.853659
116 FYA 0.421875 0.860759
117 CNA 0.421429 0.910256
118 PUA 0.42069 0.9125
119 DND 0.419118 0.910256
120 AV2 0.418033 0.848101
121 COA 0.417808 0.788889
122 3UK 0.417323 0.897436
123 OOB 0.416 0.909091
124 IVC 0.415584 0.78022
125 DAT 0.415254 0.8375
126 NDO 0.414966 0.897436
127 139 0.414286 0.901235
128 B5V 0.414062 0.886076
129 TAT 0.413223 0.886076
130 3AT 0.413223 0.896104
131 T99 0.413223 0.886076
132 L3W 0.413043 0.960526
133 YLB 0.413043 0.784091
134 62F 0.4125 0.823529
135 45A 0.412281 0.848101
136 ABM 0.412281 0.848101
137 B5M 0.412214 0.875
138 YLP 0.411765 0.784091
139 ME8 0.410853 0.802326
140 NB8 0.410853 0.853659
141 SON 0.410256 0.886076
142 DLL 0.409449 0.909091
143 AHX 0.409449 0.853659
144 COS 0.409396 0.771739
145 AMX 0.409396 0.797753
146 CAO 0.409396 0.763441
147 30N 0.409396 0.72449
148 7D5 0.409091 0.8125
149 4UW 0.408759 0.9125
150 F2R 0.408451 0.825581
151 APX 0.407692 0.841463
152 AMP MG 0.40708 0.857143
153 SRA 0.40708 0.85
154 SCO 0.406667 0.788889
155 CMX 0.406667 0.788889
156 TYM 0.405797 0.886076
157 COD 0.405594 0.777778
158 OXK 0.405229 0.771739
159 CA6 0.405229 0.70297
160 AP2 0.405172 0.886076
161 A12 0.405172 0.886076
162 OZV 0.404762 0.896104
163 9SN 0.40458 0.853659
164 LAQ 0.404412 0.802326
165 T5A 0.404255 0.914634
166 FCX 0.403974 0.763441
167 FAM 0.403974 0.771739
168 ACO 0.403974 0.763441
169 CUU 0.403361 0.896104
170 YLC 0.402878 0.823529
171 1VU 0.402597 0.763441
172 B5Y 0.401515 0.875
173 FA5 0.401515 0.886076
174 HAX 0.401316 0.771739
175 CAJ 0.4 0.771739
176 AR6 AR6 0.4 0.871795
177 TXA 0.4 0.886076
178 APU 0.4 0.923077
179 4UU 0.4 0.948052
180 AFH 0.4 0.843373
Similar Ligands (3D)
Ligand no: 1; Ligand: IXG; Similar ligands found: 226
No: Ligand Similarity coefficient
1 DX6 0.9487
2 ZW2 0.9407
3 9MK 0.9353
4 2L2 0.9341
5 FNT 0.9269
6 MQS 0.9265
7 9ME 0.9264
8 HFS 0.9262
9 MPU 0.9253
10 TCT 0.9242
11 NEU 0.9219
12 TQT 0.9204
13 QRP 0.9191
14 LRT 0.9190
15 F91 0.9189
16 5F7 0.9150
17 WG8 0.9149
18 NEO 0.9136
19 N18 0.9120
20 MQR 0.9101
21 PMM 0.9095
22 BXS 0.9094
23 GJW 0.9091
24 DE7 0.9089
25 F21 0.9072
26 1AJ 0.9063
27 C0V 0.9063
28 H4B 0.9061
29 5R9 0.9050
30 7PS 0.9043
31 B5A 0.9039
32 SCE 0.9035
33 CX5 0.9034
34 TYP 0.9032
35 L6Y 0.9027
36 H0V 0.9026
37 BFS 0.9025
38 TCW 0.9012
39 2L1 0.9012
40 4YE 0.9012
41 E92 0.9011
42 MTP 0.8998
43 E98 0.8996
44 PV0 0.8990
45 BZM 0.8981
46 E6Q 0.8980
47 NOS 0.8976
48 PRH 0.8974
49 ADN 0.8969
50 5N5 0.8968
51 BC3 0.8963
52 AD3 0.8961
53 PQD 0.8960
54 Y3J 0.8958
55 7PJ 0.8949
56 Z25 0.8937
57 HBI 0.8935
58 HA6 0.8935
59 2FA 0.8932
60 EMU 0.8932
61 26A 0.8927
62 UN9 0.8922
63 4JV 0.8913
64 WDW 0.8912
65 3AD 0.8910
66 1Q4 0.8906
67 IPJ 0.8902
68 CMP 0.8900
69 RKY 0.8900
70 C4F 0.8898
71 GMP 0.8897
72 KTM 0.8896
73 88X 0.8890
74 4KN 0.8868
75 P1J 0.8868
76 8Y7 0.8867
77 MTA 0.8863
78 KU1 0.8858
79 H2B 0.8857
80 TQ4 0.8845
81 1CE 0.8840
82 00G 0.8838
83 4YF 0.8825
84 5AD 0.8819
85 PCG 0.8818
86 47X 0.8818
87 7ZO 0.8815
88 BMZ 0.8812
89 LVE 0.8811
90 M77 0.8810
91 AX5 0.8809
92 CR4 0.8807
93 2JP 0.8804
94 4AB 0.8804
95 SO7 0.8800
96 1HR 0.8799
97 51P 0.8798
98 801 0.8796
99 0LA 0.8793
100 Q2S 0.8790
101 GNG 0.8789
102 M62 0.8788
103 BSU 0.8788
104 TVC 0.8782
105 D09 0.8781
106 121 0.8780
107 ZSP 0.8780
108 9JH 0.8776
109 2QU 0.8776
110 NXB 0.8775
111 5WK 0.8774
112 35G 0.8774
113 QTK 0.8769
114 68C 0.8764
115 CHJ 0.8760
116 LJ5 0.8760
117 ESJ 0.8756
118 BHS 0.8754
119 NPS 0.8754
120 15I 0.8751
121 TEF 0.8749
122 103 0.8747
123 X8W 0.8745
124 3D1 0.8744
125 KUP 0.8741
126 K8Y 0.8738
127 D4O 0.8736
128 GW3 0.8736
129 Q92 0.8735
130 BIO 0.8733
131 KTV 0.8732
132 5FD 0.8730
133 NOC 0.8729
134 5XK 0.8727
135 WCU 0.8726
136 MGI 0.8726
137 A8D 0.8725
138 30A 0.8724
139 ARJ 0.8724
140 2OX 0.8723
141 U4J 0.8720
142 XDM 0.8719
143 NZ4 0.8719
144 BGK 0.8719
145 5XM 0.8718
146 7AP 0.8717
147 0RU 0.8715
148 536 0.8715
149 FY8 0.8714
150 0HY 0.8713
151 NAL 0.8712
152 NQE 0.8708
153 7EH 0.8708
154 RP1 0.8706
155 NPX 0.8702
156 4EU 0.8699
157 2WU 0.8696
158 41L 0.8695
159 5F1 0.8694
160 J2N 0.8692
161 0DJ 0.8688
162 S98 0.8686
163 AFX 0.8686
164 69W 0.8683
165 GJG 0.8683
166 EXP 0.8683
167 SIJ 0.8682
168 SDN 0.8682
169 8KW 0.8680
170 1HX 0.8677
171 MQU 0.8677
172 5M2 0.8673
173 6SW 0.8672
174 7CH 0.8667
175 K7H 0.8666
176 0QV 0.8664
177 9X0 0.8659
178 NWW 0.8659
179 2QV 0.8656
180 OVS 0.8656
181 0RB 0.8656
182 DBE 0.8655
183 97K 0.8653
184 KMP 0.8650
185 SP1 0.8649
186 JF5 0.8646
187 0QA 0.8646
188 1SF 0.8643
189 LFK 0.8641
190 P2L 0.8640
191 MN QAY 0.8639
192 IGP 0.8634
193 39Z 0.8634
194 YZ9 0.8634
195 4AU 0.8633
196 SNJ 0.8631
197 LOX XYP 0.8630
198 67B 0.8626
199 A4V 0.8625
200 PV8 0.8616
201 7D6 0.8613
202 9W8 0.8610
203 3WK 0.8608
204 75G 0.8601
205 D5F 0.8600
206 S0J 0.8599
207 A05 0.8596
208 4K2 0.8592
209 1XS 0.8592
210 IQP 0.8589
211 BXZ 0.8584
212 XTS 0.8582
213 LD9 0.8581
214 D4X 0.8579
215 4CN 0.8577
216 XDL XYP 0.8567
217 7FZ 0.8566
218 OAL 0.8561
219 ZEA 0.8553
220 RDT 0.8551
221 6SZ 0.8544
222 OLU 0.8541
223 122 0.8540
224 EMF 0.8532
225 XIL 0.8525
226 3IP 0.8518
Ligand no: 2; Ligand: NDP; Similar ligands found: 6
No: Ligand Similarity coefficient
1 NAD 0.9403
2 NHD 0.9199
3 NAJ 0.9080
4 A3D 0.9036
5 8ID 0.8925
6 NAE 0.8727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FZH; Ligand: DH1; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 2fzh.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 3NRR D16 41.2621
2 3NRR D16 41.2621
3 3NRR NAP 41.2621
4 3NRR NAP 41.2621
Pocket No.: 2; Query (leader) PDB : 2FZH; Ligand: NDP; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 2fzh.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 3NRR D16 41.2621
2 3NRR D16 41.2621
3 3NRR NAP 41.2621
4 3NRR NAP 41.2621
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