Receptor
PDB id Resolution Class Description Source Keywords
1RA8 1.8 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE AND 2- MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE ESCHERICHIA COLI OXIDOREDUCTASE NADP TRIMETHOPRIM RESISTANCE METHOTREXATE RESISTANCE ONE-CARBON METABOLISM
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
ATR A:164;
Valid;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
FOL A:161;
Valid;
none;
submit data
441.397 C19 H19 N7 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: ATR; Similar ligands found: 361
No: Ligand ECFP6 Tc MDL keys Tc
1 ATR 1 1
2 A2P 0.835616 0.985294
3 A2R 0.825 0.957747
4 A22 0.814815 0.957747
5 NA7 0.776471 0.931507
6 2AM 0.739726 0.971014
7 25L 0.711111 0.957747
8 ADP 0.708861 0.971429
9 PAP 0.707317 0.985507
10 2A5 0.695122 0.917808
11 25A 0.681818 0.943662
12 7D3 0.6625 0.90411
13 ODP 0.644231 0.883117
14 HEJ 0.642857 0.971429
15 ATP 0.642857 0.971429
16 NPW 0.640777 0.860759
17 NDP 0.640777 0.894737
18 AQP 0.635294 0.971429
19 5FA 0.635294 0.971429
20 TXP 0.634615 0.894737
21 NZQ 0.634615 0.883117
22 A2D 0.62963 0.943662
23 NJP 0.628571 0.918919
24 AP5 0.626506 0.943662
25 B4P 0.626506 0.943662
26 OVE 0.625 0.930556
27 XNP 0.622642 0.871795
28 AN2 0.619048 0.957747
29 BA3 0.614458 0.943662
30 7D4 0.611765 0.90411
31 AGS 0.609195 0.918919
32 PO4 PO4 A A A A PO4 0.606383 0.928571
33 AT4 0.6 0.931507
34 AV2 0.6 0.943662
35 ACQ 0.595506 0.944444
36 V3L 0.595506 0.943662
37 A3P 0.595238 0.971014
38 6YZ 0.593407 0.944444
39 M33 0.593023 0.930556
40 NAP 0.59292 0.917808
41 TAP 0.587719 0.881579
42 HQG 0.586957 0.957747
43 CUU 0.586207 0.971429
44 ACP 0.586207 0.944444
45 NA0 0.582609 0.905405
46 7L1 0.582609 0.772727
47 3AM 0.580247 0.928571
48 AR6 0.579545 0.943662
49 APR 0.579545 0.943662
50 ANP 0.577778 0.944444
51 DG1 0.573913 0.894737
52 1DG 0.573913 0.894737
53 A 0.573171 0.942857
54 AMP 0.573171 0.942857
55 AD9 0.573034 0.944444
56 PPS 0.571429 0.871795
57 ADQ 0.568421 0.917808
58 DAT 0.568182 0.930556
59 T99 0.56044 0.931507
60 TAT 0.56044 0.931507
61 ADX 0.556818 0.848101
62 CA0 0.556818 0.917808
63 7D5 0.555556 0.876712
64 KG4 0.550562 0.917808
65 50T 0.550562 0.930556
66 ATF 0.548387 0.931507
67 AMP MG 0.547619 0.901408
68 CO7 0.544715 0.781609
69 APC 0.544444 0.931507
70 PRX 0.544444 0.866667
71 3AT 0.543478 0.971429
72 9X8 0.540816 0.893333
73 OAD 0.540816 0.917808
74 ENP 0.540816 0.891892
75 45A 0.534884 0.890411
76 ABM 0.534884 0.890411
77 BIS 0.53 0.906667
78 SRA 0.529412 0.891892
79 KMQ 0.529412 0.905405
80 ADP BEF 0.52809 0.915493
81 ADP MG 0.52809 0.915493
82 DTP 0.526882 0.930556
83 A12 0.522727 0.931507
84 AP2 0.522727 0.931507
85 5AL 0.521277 0.90411
86 8LE 0.521277 0.868421
87 A1R 0.520408 0.881579
88 A3R 0.520408 0.881579
89 JNT 0.515152 0.917808
90 00A 0.515152 0.857143
91 3OD 0.514852 0.917808
92 8LH 0.510417 0.88
93 SRP 0.510417 0.88
94 OZV 0.510204 0.943662
95 5SV 0.510204 0.822785
96 0WD 0.508772 0.894737
97 NMN AMP PO4 0.508772 0.844156
98 AU1 0.505495 0.944444
99 ATP MG 0.505376 0.915493
100 APC MG 0.505376 0.890411
101 ADP PO3 0.505376 0.915493
102 ADN 0.5 0.816901
103 8LQ 0.5 0.88
104 QA7 0.5 0.868421
105 RAB 0.5 0.816901
106 BEF ADP 0.5 0.890411
107 XYA 0.5 0.816901
108 AR6 AR6 0.495327 0.890411
109 ADP BMA 0.49505 0.891892
110 OOB 0.494949 0.90411
111 8QN 0.494949 0.90411
112 DDS 0.494737 0.902778
113 PAJ 0.49 0.858974
114 AMO 0.49 0.905405
115 4AD 0.49 0.893333
116 RBY 0.489362 0.905405
117 ADV 0.489362 0.905405
118 OMR 0.486486 0.82716
119 12D 0.486239 0.804878
120 PTJ 0.485437 0.87013
121 FYA 0.485437 0.878378
122 1ZZ 0.485437 0.814815
123 AHX 0.485149 0.87013
124 DLL 0.485149 0.90411
125 MAP 0.484848 0.918919
126 VO4 ADP 0.484536 0.917808
127 ALF ADP 0.484536 0.844156
128 ANP MG 0.484536 0.90411
129 N01 0.483051 0.878378
130 LMS 0.482759 0.802469
131 UPA 0.482143 0.881579
132 AFH 0.481481 0.858974
133 G5P 0.481481 0.894737
134 3UK 0.480392 0.891892
135 GAP 0.479167 0.866667
136 SON 0.478261 0.905405
137 NAI 0.477477 0.881579
138 128 0.477477 0.795181
139 UP5 0.477477 0.893333
140 NAX 0.477477 0.848101
141 9SN 0.47619 0.846154
142 B5V 0.475728 0.88
143 LAD 0.475728 0.835443
144 PR8 0.475728 0.825
145 WAQ 0.475728 0.857143
146 6AD 0.474227 0.883117
147 V2G 0.474227 0.87013
148 9BG 0.474138 0.894737
149 ITT 0.473118 0.915493
150 G3A 0.472222 0.894737
151 NB8 0.471154 0.87013
152 TXA 0.471154 0.905405
153 ME8 0.471154 0.814815
154 AP0 0.469027 0.87013
155 48N 0.468468 0.87013
156 7D7 0.468354 0.739726
157 LQJ 0.46729 0.916667
158 NDO 0.467213 0.891892
159 ETB 0.466667 0.809524
160 DCA 0.466667 0.8
161 APU 0.464912 0.893333
162 6V0 0.464286 0.87013
163 TXD 0.464286 0.881579
164 DQV 0.463636 0.930556
165 GTA 0.463636 0.860759
166 101 0.460674 0.876712
167 TXE 0.460177 0.881579
168 0T1 0.459016 0.8
169 COA 0.459016 0.8
170 B5Y 0.457944 0.868421
171 ATP A 0.457944 0.902778
172 B5M 0.457944 0.868421
173 ATP A A A 0.457944 0.902778
174 FA5 0.457944 0.88
175 139 0.456897 0.848101
176 4TC 0.45614 0.87013
177 D5M 0.455556 0.902778
178 DA 0.455556 0.902778
179 GGZ 0.455446 0.846154
180 DAL AMP 0.455446 0.878378
181 XAH 0.453704 0.814815
182 HFD 0.453608 0.918919
183 JSQ 0.453608 0.918919
184 A4P 0.452174 0.819277
185 5AS 0.451613 0.755814
186 DND 0.451327 0.905405
187 5N5 0.451219 0.791667
188 9ZA 0.45098 0.881579
189 9ZD 0.45098 0.881579
190 PUA 0.45082 0.883117
191 4UV 0.449541 0.868421
192 F2R 0.449153 0.839506
193 30N 0.448 0.731183
194 CAO 0.448 0.772727
195 COS 0.448 0.781609
196 AMX 0.448 0.809524
197 J4G 0.447619 0.893333
198 7DD 0.446809 0.957143
199 LAQ 0.446429 0.814815
200 NDP DTT 0.446154 0.795181
201 5CD 0.445783 0.777778
202 A4D 0.445783 0.791667
203 NO7 0.445545 0.905405
204 COD 0.445378 0.788235
205 T5A 0.444444 0.817073
206 ADJ 0.444444 0.82716
207 CMX 0.444444 0.8
208 SCO 0.444444 0.8
209 L3W 0.443478 0.905405
210 NVA 2AD 0.443299 0.734177
211 CA6 0.44186 0.708333
212 GA7 0.441441 0.88
213 4UU 0.441441 0.868421
214 FCX 0.440945 0.772727
215 ACO 0.440945 0.772727
216 FAM 0.440945 0.781609
217 HDV 0.44 0.917808
218 A3G 0.43956 0.773333
219 AOC 0.43956 0.794521
220 APX 0.439252 0.881579
221 MYR AMP 0.439252 0.792683
222 4UW 0.438596 0.835443
223 NMX 0.438462 0.73913
224 80F 0.438017 0.817073
225 HAX 0.4375 0.781609
226 2VA 0.4375 0.773333
227 TYM 0.434783 0.88
228 FYN 0.434109 0.8
229 3KK 0.434109 0.781609
230 NAD 0.433333 0.90411
231 KGJ 0.431818 0.731183
232 IVC 0.431818 0.790698
233 OXK 0.430769 0.781609
234 KGP 0.430769 0.708333
235 MCD 0.430769 0.781609
236 YZS 0.430769 0.708333
237 SOP 0.430769 0.781609
238 COK 0.430769 0.781609
239 EP4 0.430233 0.727273
240 DZ4 0.43 0.905405
241 JB6 0.429907 0.857143
242 YLP 0.429825 0.795181
243 38V 0.428571 0.860759
244 6RE 0.428571 0.734177
245 CNA 0.428571 0.905405
246 NWW 0.428571 0.757143
247 CMC 0.427481 0.781609
248 CO6 0.427481 0.781609
249 1VU 0.427481 0.772727
250 A3D 0.42623 0.891892
251 TM1 0.425926 0.792683
252 MC4 0.425373 0.73913
253 DTA 0.425287 0.76
254 M2T 0.425287 0.708861
255 J7V 0.425197 0.809524
256 G5A 0.424242 0.755814
257 SCD 0.424242 0.8
258 CAJ 0.424242 0.781609
259 2MC 0.424242 0.747253
260 SO8 0.424242 0.763158
261 VRT 0.424242 0.74359
262 H1Q 0.42268 0.876712
263 5X8 0.42268 0.736842
264 ALF ADP 3PG 0.422414 0.8125
265 KGA 0.422222 0.723404
266 CA8 0.422222 0.708333
267 KFV 0.422222 0.715789
268 3HC 0.421053 0.790698
269 BCO 0.421053 0.781609
270 A1S 0.421053 0.781609
271 MLC 0.421053 0.781609
272 1HE 0.421053 0.764045
273 MTA 0.420455 0.746667
274 KL2 0.420455 0.861111
275 5AD 0.419753 0.742857
276 AS 0.419355 0.855263
277 YLB 0.418803 0.795181
278 YLC 0.418803 0.814815
279 MCA 0.41791 0.772727
280 CAA 0.41791 0.790698
281 SO5 0.41791 0.701031
282 COO 0.41791 0.781609
283 YE1 0.41791 0.790698
284 LCV 0.41791 0.701031
285 ACK 0.417582 0.885714
286 ZAS 0.417582 0.74026
287 QQY 0.417582 0.837838
288 103 0.417582 0.835616
289 Y3J 0.416667 0.722222
290 A3S 0.416667 0.783784
291 7MD 0.415929 0.8375
292 ARG AMP 0.415929 0.804878
293 2CP 0.414815 0.772727
294 YXR 0.414815 0.708333
295 YXS 0.414815 0.708333
296 SCA 0.414815 0.781609
297 ZDA 0.414141 0.863014
298 TSB 0.413462 0.795181
299 NAE 0.412698 0.868421
300 1GZ 0.411765 0.772727
301 IOT 0.411765 0.807229
302 BYC 0.411765 0.781609
303 COW 0.411765 0.772727
304 3CP 0.411765 0.781609
305 A5A 0.411765 0.783133
306 IRC 0.411765 0.790698
307 HGG 0.411765 0.781609
308 2KQ 0.411765 0.764045
309 3AD 0.411765 0.802817
310 COF 0.411765 0.764045
311 3DH 0.411111 0.746667
312 EAD 0.410853 0.848101
313 AMP DBH 0.410714 0.866667
314 1CZ 0.410072 0.772727
315 CO8 0.410072 0.764045
316 S0N 0.410072 0.781609
317 BTX 0.409836 0.817073
318 NAQ 0.409449 0.846154
319 4CA 0.408759 0.772727
320 BCA 0.408759 0.772727
321 FAQ 0.408759 0.781609
322 AHZ 0.408696 0.792683
323 NEC 0.408602 0.743243
324 NHM 0.408451 0.764045
325 NHW 0.408451 0.764045
326 UOQ 0.408451 0.764045
327 YLA 0.408333 0.795181
328 A3T 0.408163 0.794521
329 SSA 0.407767 0.776471
330 ST9 0.407143 0.764045
331 62F 0.407143 0.8375
332 5F9 0.407143 0.764045
333 UCC 0.407143 0.764045
334 DCC 0.407143 0.764045
335 MFK 0.407143 0.764045
336 MYA 0.407143 0.764045
337 QQX 0.406593 0.826667
338 ZID 0.40625 0.891892
339 GRA 0.405797 0.781609
340 HXC 0.405797 0.764045
341 LPA AMP 0.405172 0.792683
342 AYB 0.404959 0.785714
343 J7C 0.404255 0.74359
344 0ET 0.404255 0.764045
345 7DT 0.40404 0.957143
346 VMS 0.403846 0.764706
347 52H 0.403846 0.755814
348 54H 0.403846 0.764706
349 ANZ 0.403509 0.820513
350 PAX 0.403101 0.82716
351 TGC 0.402878 0.772727
352 B1U 0.401786 0.714286
353 CCQ 0.4 0.747253
354 TAD 0.4 0.858974
355 G3D 0.4 0.905405
356 2NE 0.4 0.764045
357 5CA 0.4 0.776471
358 S4M 0.4 0.643678
359 8X1 0.4 0.730337
360 53H 0.4 0.755814
361 CIC 0.4 0.781609
Ligand no: 2; Ligand: FOL; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 FOL 1 1
2 28Z 0.617647 0.967742
3 29D 0.617647 0.967742
4 29C 0.617647 0.967742
5 DZF 0.58 0.983333
6 04J 0.545455 0.885246
7 FGD 0.524752 0.95
8 DHF 0.514563 0.863636
9 9L9 0.45 0.791045
10 FON 0.447368 0.802817
11 3TZ 0.447368 0.863636
12 THF 0.446429 0.780822
13 83A 0.445455 0.921875
14 TLL 0.436975 0.75
15 LYA 0.429907 0.875
16 FFO 0.429825 0.802817
17 THG 0.428571 0.863636
18 1YJ 0.428571 0.863636
19 C2F 0.421053 0.77027
20 MTX 0.410714 0.779412
Similar Ligands (3D)
Ligand no: 1; Ligand: ATR; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GDP 0.8755
Ligand no: 2; Ligand: FOL; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GPB 0.9445
2 DDF 0.9356
3 MOT 0.9261
4 GHW 0.9127
5 GHC 0.8834
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
APoc FAQ
Feedback