Receptor
PDB id Resolution Class Description Source Keywords
2FZI 1.6 Å EC: 1.5.1.3 NEW INSIGHTS INTO DHFR INTERACTIONS: ANALYSIS OF PNEUMOCYSTI AND MOUSE DHFR COMPLEXES WITH NADPH AND TWO HIGHLY POTENT T RIMETHOPRIM 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DH3 A:208;
Valid;
none;
ic50 = 1 nM
370.402 C19 H22 N4 O4 COc1c...
NAP A:207;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
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 28 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 22 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 (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: DH3; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 DH3 1 1
2 TOP 0.540541 0.807018
3 DH1 0.412371 0.866667
4 D2R 0.411215 0.948276
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
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 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FZH; Ligand: DH1; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 2fzh.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2C04 GCP 0.02104 0.40252 0.970874
2 3GQT UFO 0.02141 0.41795 1.94175
3 3P7G MAN 0.02326 0.43577 2.05479
4 4HA9 NDP 0.0000008554 0.43985 2.42718
5 2IYF UDP 0.02125 0.42579 2.42718
6 5TME UDP 0.02311 0.41991 2.91262
7 4WOV 3SM 0.02463 0.41481 2.91262
8 3B5J 12D 0.04283 0.41309 2.91262
9 5MPQ BLG 0.03129 0.40944 2.91262
10 4WNP 3RJ 0.03155 0.40281 2.91262
11 2OBM ADP 0.01171 0.45172 3.39806
12 3WJO IPE 0.02279 0.42752 3.39806
13 3EYK EYK 0.03881 0.42117 3.39806
14 2DPY ADP 0.03131 0.42068 3.39806
15 1WDI CIT 0.03472 0.41912 3.39806
16 3TDC 0EU 0.01176 0.41135 3.39806
17 2VN9 GVD 0.0295 0.41808 3.8835
18 2HHP FLC 0.02601 0.44942 4.36893
19 3NHB ADP 0.04103 0.41579 4.36893
20 1YXM ADE 0.04519 0.41577 4.36893
21 2QGI UDP 0.04202 0.41522 4.36893
22 3VYW SAM 0.02022 0.40059 4.36893
23 1T9D P22 0.0224 0.42875 4.43131
24 1EJH M7G 0.008946 0.4497 4.73684
25 3B6C SDN 0.007975 0.45348 4.85437
26 1U5R ATP 0.03193 0.40256 4.85437
27 5E5U MLI 0.005459 0.4681 5.33981
28 2AWN ADP 0.02306 0.42914 5.33981
29 3B7G ANP 0.02237 0.41697 5.33981
30 1H5R THM 0.03565 0.40995 5.33981
31 5FJJ MAN 0.00856 0.43447 5.82524
32 3BD9 A3P 0.03055 0.40998 5.82524
33 5N53 8NB 0.04859 0.40977 6.15385
34 2CK3 ANP 0.01638 0.41053 6.31068
35 1Z6T ADP 0.0256 0.40425 6.31068
36 2IZ1 ATR 0.04038 0.41585 6.79612
37 2IDO TMP 0.02115 0.4323 6.98925
38 4BKS X6C 0.04353 0.41437 7.40741
39 1GXU 2HP 0.04301 0.41873 7.69231
40 4UCC ZKW 0.01097 0.44406 7.72532
41 2ACV UDP 0.01593 0.42092 7.76699
42 2VZ6 FEF 0.01902 0.42438 8.25243
43 1RYD GLC 0.04603 0.41039 8.25243
44 1I0B PEL 0.01494 0.42037 8.73786
45 4X1Z FUC GAL NDG 0.0354 0.41868 8.73786
46 3KO0 TFP 0.02356 0.43043 8.91089
47 2D2F ADP 0.04394 0.41671 9.2233
48 4PPF FLC 0.03002 0.43223 9.70874
49 2FKA BEF 0.02661 0.40604 10.0775
50 1FWV SGA MAG FUC 0.03678 0.41724 10.4478
51 2F2U M77 0.02539 0.41776 10.6796
52 2IYA UDP 0.03081 0.40035 11.165
53 3ZDS HMQ 0.04758 0.40678 11.6505
54 1R6N 434 0.02649 0.42761 12.3223
55 3HBF UDP 0.01343 0.41157 13.1068
56 2QV7 ADP 0.01079 0.42579 14.5631
57 2ZJ5 ADP 0.04326 0.41564 17.4757
58 1SQS TLA 0.02678 0.42912 18.4466
59 3NRR NAP 0.00000000000001066 0.76502 41.2621
60 3NRR D16 0.00000000000000544 0.73789 41.2621
61 4EIL FOL 0.0000000001329 0.82411 43.6893
62 4EIL NDP 0.00000000001782 0.75465 43.6893
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