Receptor
PDB id Resolution Class Description Source Keywords
1RX5 2.3 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEXED WITH 5,10- DIDEAZATETRAHYDROFOLATE ESCHERICHIA COLI OXIDO-REDUCTASE NADP TRIMETHOPRIM RESISTANCE METHOTREXATE RESISTANCE ONE-CARBON METABOLISM OXIDOREDUCTASE
Ref.: LOOP AND SUBDOMAIN MOVEMENTS IN THE MECHANISM OF ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE: CRYSTALLOGRAPHIC EVIDENCE. BIOCHEMISTRY V. 36 586 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DDF A:161;
Valid;
none;
submit data
443.453 C21 H25 N5 O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DRC 1.9 Å EC: 1.5.1.3 INVESTIGATION OF THE FUNCTIONAL ROLE OF TRYPTOPHAN-22 IN ESC COLI DIHYDROFOLATE REDUCTASE BY SITE-DIRECTED MUTAGENESIS ESCHERICHIA COLI OXIDOREDUCTASE
Ref.: INVESTIGATION OF THE FUNCTIONAL ROLE OF TRYPTOPHAN-ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE BY SITE-DI MUTAGENESIS. BIOCHEMISTRY V. 30 11092 1991
Members (84)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 6CW7 - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
4 5UIP - 8DM C12 H14 N2 O5 c1cc(ccc1C....
5 5Z6J - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
9 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
11 6MTH - DHF C19 H21 N7 O6 c1cc(ccc1C....
12 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
13 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
14 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
15 6MT8 - DHF C19 H21 N7 O6 c1cc(ccc1C....
16 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
17 5Z6M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
19 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
20 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
22 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
23 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
25 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
27 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
28 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
30 6CXK - DHF C19 H21 N7 O6 c1cc(ccc1C....
31 5UJX - FOL C19 H19 N7 O6 c1cc(ccc1C....
32 6MR9 - THG C19 H23 N7 O6 c1cc(ccc1C....
33 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
34 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
35 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
37 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
38 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
40 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
41 5UIO - 8DM C12 H14 N2 O5 c1cc(ccc1C....
42 3DAU - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
43 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
44 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
46 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
47 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
50 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
51 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
52 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
53 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
54 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
55 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
56 6CYV - DHF C19 H21 N7 O6 c1cc(ccc1C....
57 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
58 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
60 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
61 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
62 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
63 5UIH Kd = 0.188 mM 8CV C10 H15 N5 [H]/N=C(/N....
64 5Z6F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
66 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
68 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
69 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
70 6CQA - PQD C17 H16 N6 c1cc(cc(c1....
71 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
72 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
73 5Z6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
75 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
76 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
77 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
78 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
80 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
81 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
82 5Z6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
84 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (87)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 6CW7 - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
4 5UIP - 8DM C12 H14 N2 O5 c1cc(ccc1C....
5 5Z6J - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
9 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
11 6MTH - DHF C19 H21 N7 O6 c1cc(ccc1C....
12 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
13 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
14 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
15 6MT8 - DHF C19 H21 N7 O6 c1cc(ccc1C....
16 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
17 5Z6M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
19 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
20 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
22 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
23 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
25 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
27 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
28 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
30 6CXK - DHF C19 H21 N7 O6 c1cc(ccc1C....
31 5UJX - FOL C19 H19 N7 O6 c1cc(ccc1C....
32 6MR9 - THG C19 H23 N7 O6 c1cc(ccc1C....
33 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
34 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
35 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
37 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
38 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
40 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
41 5UIO - 8DM C12 H14 N2 O5 c1cc(ccc1C....
42 3DAU - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
43 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
44 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
46 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
47 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
50 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
51 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
52 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
53 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
54 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
55 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
56 6CYV - DHF C19 H21 N7 O6 c1cc(ccc1C....
57 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
58 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
60 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
61 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
62 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
63 5UIH Kd = 0.188 mM 8CV C10 H15 N5 [H]/N=C(/N....
64 5Z6F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
66 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
68 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
69 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
70 6CQA - PQD C17 H16 N6 c1cc(cc(c1....
71 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
72 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
73 5Z6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
75 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
76 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
77 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
78 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
80 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
81 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
82 5Z6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
84 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
85 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
86 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
87 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
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: DDF; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 21V 1 1
2 DDF 1 1
3 L24 0.543689 0.8
4 GUE 0.486486 0.802632
5 MHF 0.482143 0.818182
6 LYA 0.480769 0.760563
7 FON 0.469027 0.847222
8 3Y9 0.46729 0.774648
9 3YA 0.458716 0.716216
10 DHF 0.453704 0.910448
11 4HF 0.447368 0.928571
12 TLL 0.445378 0.84
13 LYB 0.413793 0.774648
14 MEF 0.410256 0.818182
15 FGD 0.409091 0.794118
16 GPB 0.409091 0.680556
17 DXY 0.405405 0.805556
18 DXZ 0.405405 0.805556
19 NHS 0.405405 0.75
20 CB3 0.405172 0.739726
21 C2F 0.405172 0.813333
22 9L9 0.403846 0.811594
23 FFO 0.401709 0.847222
24 TMF 0.401709 0.779221
25 THG 0.4 0.910448
26 1YJ 0.4 0.910448
Similar Ligands (3D)
Ligand no: 1; Ligand: DDF; Similar ligands found: 3
No: Ligand Similarity coefficient
1 FOL 0.9356
2 DZF 0.9150
3 MOT 0.8563
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DRC; Ligand: MTX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2drc.bio1) has 125 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2DRC; Ligand: MTX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2drc.bio1) has 126 residues
No: Leader PDB Ligand Sequence Similarity
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