Receptor
PDB id Resolution Class Description Source Keywords
3QYL 1.79 Å EC: 1.5.1.3 SENSITIVITY OF RECEPTOR INTERNAL MOTIONS TO LIGAND BINDING A AND KINETIC OFF-RATE ESCHERICHIA COLI K-12 ROSSMANN FOLD REDUCTASE OXIDOREDUCTASE
Ref.: EVIDENCE FOR DYNAMICS IN PROTEINS AS A MECHANISM FO DISSOCIATION. NAT.CHEM.BIOL. V. 8 246 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7ME A:160;
Valid;
none;
Ki = 1 uM
178.234 C9 H14 N4 C[C@H...
CA A:213;
A:300;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:227;
Invalid;
none;
submit data
35.453 Cl [Cl-]
NDP A:161;
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
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: 7ME; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7ME 1 1
2 6ME 0.510204 1
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: 7ME; Similar ligands found: 1023
No: Ligand Similarity coefficient
1 4MU 0.9790
2 KJU 0.9727
3 Q24 0.9709
4 M1Q 0.9656
5 J9W 0.9655
6 4HC 0.9640
7 URC 0.9610
8 5GU 0.9604
9 0XT 0.9556
10 PE0 0.9543
11 M5K 0.9538
12 AQO 0.9530
13 DIN 0.9530
14 8TX 0.9530
15 AJ2 0.9520
16 TT4 0.9512
17 M6N 0.9510
18 QX4 0.9510
19 DRL 0.9508
20 R9Y 0.9507
21 DX3 0.9501
22 MRW 0.9500
23 DQU 0.9493
24 MO8 0.9490
25 A7W 0.9490
26 15E 0.9480
27 BGC 0.9475
28 MEW 0.9470
29 B55 0.9469
30 FLV 0.9456
31 HQD 0.9454
32 B62 0.9452
33 44W 0.9451
34 8WO 0.9441
35 JP2 0.9434
36 ROI 0.9416
37 CLZ 0.9416
38 0N7 0.9414
39 44V 0.9412
40 X0W 0.9408
41 KT7 0.9399
42 GLC 0.9396
43 1LQ 0.9394
44 8ZE 0.9392
45 AZ8 0.9390
46 VK3 0.9381
47 8IG 0.9373
48 TWO 0.9364
49 LGC 0.9360
50 3PF 0.9360
51 MUA 0.9357
52 VNL 0.9353
53 5QY 0.9353
54 HBO 0.9350
55 6VD 0.9347
56 9MG 0.9347
57 24W 0.9343
58 8NX 0.9343
59 KUF 0.9338
60 9DG 0.9338
61 K3Q 0.9334
62 CKA 0.9332
63 VOH 0.9331
64 75K 0.9329
65 QBK 0.9327
66 BZJ 0.9326
67 KBG 0.9325
68 0W8 0.9325
69 XHP 0.9323
70 SYV 0.9320
71 7B3 0.9320
72 9FL 0.9319
73 8W9 0.9318
74 I3A 0.9318
75 H42 0.9314
76 3IT 0.9314
77 B60 0.9312
78 1A7 0.9311
79 OA3 0.9310
80 JND 0.9307
81 APZ 0.9306
82 0FO 0.9295
83 G3E 0.9295
84 5JQ 0.9291
85 226 0.9291
86 R8V 0.9291
87 2LY 0.9290
88 MAQ 0.9284
89 OTW 0.9283
90 XAN 0.9283
91 0P6 0.9283
92 COU 0.9282
93 XQI 0.9278
94 3WA 0.9278
95 30G 0.9272
96 EV0 0.9272
97 RXA 0.9269
98 7ZE 0.9267
99 0W1 0.9267
100 28N 0.9267
101 GUN 0.9265
102 NQ 0.9263
103 5QX 0.9263
104 F12 0.9261
105 1KP 0.9260
106 C2Y 0.9259
107 ORO 0.9259
108 5JL 0.9258
109 OCH 0.9256
110 SRO 0.9255
111 5OB 0.9252
112 LDR 0.9250
113 BDP 0.9249
114 Q88 0.9248
115 FOT 0.9247
116 UFO 0.9245
117 4VY 0.9245
118 D48 0.9245
119 GAL 0.9244
120 CH9 0.9244
121 0F9 0.9244
122 OXC 0.9244
123 AX3 0.9241
124 N2I 0.9241
125 G12 0.9240
126 MVN 0.9239
127 BTY 0.9239
128 AJY 0.9237
129 9AP 0.9236
130 JB5 0.9234
131 JG8 0.9228
132 8XQ 0.9228
133 8S0 0.9228
134 CTS 0.9227
135 SE2 0.9224
136 MS9 0.9223
137 V55 0.9223
138 DBJ 0.9222
139 1SQ 0.9220
140 AZA 0.9220
141 GVG 0.9219
142 KIB 0.9219
143 5WY 0.9218
144 4HM 0.9217
145 54G 0.9217
146 4JT 0.9216
147 SWA 0.9215
148 BPU 0.9213
149 PEY 0.9212
150 KKN 0.9211
151 TXW 0.9210
152 PXL 0.9210
153 F2W 0.9208
154 BZ3 0.9208
155 XAZ 0.9203
156 ICO 0.9201
157 3NY 0.9200
158 6NT 0.9199
159 5RN 0.9199
160 TTL 0.9198
161 Q6T 0.9197
162 03V 0.9196
163 ES2 0.9196
164 PRZ 0.9196
165 VXX 0.9193
166 FDR 0.9192
167 HLZ 0.9191
168 2AQ 0.9190
169 3Z8 0.9190
170 4FS 0.9188
171 ISN 0.9188
172 4YS 0.9188
173 GTQ 0.9188
174 4ME 0.9187
175 NDH 0.9187
176 3R6 0.9186
177 0HO 0.9186
178 ES1 0.9185
179 SXS 0.9184
180 069 0.9183
181 JBH 0.9182
182 4JQ 0.9182
183 ES5 0.9181
184 UAN 0.9180
185 ODO 0.9179
186 EUG 0.9178
187 5RG 0.9178
188 3MG 0.9176
189 Q71 0.9174
190 DOR 0.9174
191 CFF 0.9174
192 1QP 0.9174
193 8WT 0.9173
194 5SG 0.9173
195 5M0 0.9173
196 ES7 0.9171
197 Q7A 0.9171
198 1NP 0.9170
199 2ZQ 0.9168
200 2AL 0.9167
201 A13 0.9167
202 M1Z 0.9166
203 0HN 0.9166
204 O72 0.9164
205 J5I 0.9163
206 M1H 0.9162
207 RM1 0.9161
208 2FY 0.9160
209 92P 0.9159
210 GDE 0.9159
211 1LM 0.9158
212 JBQ 0.9156
213 F0J 0.9156
214 HQY 0.9154
215 ABI 0.9151
216 JPZ 0.9150
217 IGA 0.9150
218 1P8 0.9150
219 JTH 0.9150
220 MWP 0.9150
221 9KT 0.9147
222 535 0.9146
223 ASO 0.9145
224 DHK 0.9145
225 4NC 0.9144
226 NAG 0.9140
227 TOF 0.9140
228 NOJ 0.9140
229 M2K 0.9139
230 5IQ 0.9136
231 J9T 0.9134
232 4TU 0.9134
233 9TZ 0.9134
234 1P7 0.9133
235 12Q 0.9132
236 6CS 0.9130
237 344 0.9127
238 2JK 0.9126
239 5WV 0.9125
240 INO 0.9123
241 B57 0.9122
242 LT2 0.9121
243 N5J 0.9120
244 2FQ 0.9120
245 4AA 0.9120
246 5MK 0.9120
247 XX2 0.9119
248 7I2 0.9117
249 15N 0.9117
250 DHB 0.9117
251 CN0 0.9116
252 5Q0 0.9116
253 C9E 0.9116
254 5VL 0.9116
255 QSH 0.9115
256 141 0.9114
257 428 0.9113
258 NOY 0.9111
259 93K 0.9111
260 97T 0.9110
261 PH2 0.9110
262 GCU 0.9109
263 FA0 0.9109
264 7W4 0.9108
265 CWM 0.9108
266 KJH 0.9106
267 X09 0.9105
268 Z5P 0.9105
269 GAB 0.9103
270 CTL 0.9102
271 42C 0.9102
272 BZX 0.9099
273 NGT 0.9097
274 5XC 0.9097
275 1XM 0.9096
276 G3F 0.9095
277 290 0.9092
278 AW5 0.9091
279 0JD 0.9091
280 EVA 0.9090
281 173 0.9090
282 FDB 0.9089
283 DOB 0.9089
284 DEE 0.9085
285 CFP 0.9085
286 8CM 0.9084
287 2HQ 0.9084
288 LNR 0.9083
289 GCB 0.9083
290 EKZ 0.9082
291 IFL 0.9081
292 HNQ 0.9081
293 M0Q 0.9081
294 DX4 0.9081
295 2EC 0.9080
296 PJW 0.9080
297 BCU 0.9078
298 AS3 0.9076
299 20J 0.9075
300 DNF 0.9074
301 L22 0.9074
302 A2F 0.9073
303 FE DB1 0.9073
304 M5N 0.9073
305 5CU 0.9073
306 X0V 0.9073
307 6AP 0.9072
308 2F6 0.9072
309 4YO 0.9072
310 M0W 0.9071
311 X05 0.9069
312 7WR 0.9068
313 BHA 0.9067
314 NBG 0.9065
315 LCN 0.9065
316 DPZ 0.9065
317 FUD 0.9064
318 SKA 0.9063
319 JB8 0.9063
320 JR2 0.9062
321 CWJ 0.9062
322 54X 0.9062
323 GCS 0.9062
324 KW8 0.9060
325 YH7 0.9060
326 BOA 0.9060
327 ZYR 0.9059
328 7VS 0.9059
329 53C 0.9058
330 9CA 0.9056
331 3ID 0.9056
332 PDC 0.9056
333 HQT 0.9054
334 JU2 0.9053
335 DNC 0.9053
336 X11 0.9052
337 4M0 0.9052
338 BCP 0.9052
339 HH5 0.9051
340 CWS 0.9049
341 1U6 0.9049
342 JA8 0.9047
343 JDN 0.9047
344 LI6 0.9046
345 UEG 0.9046
346 7W1 0.9046
347 9R5 0.9045
348 1F1 0.9045
349 KDV 0.9043
350 HIS 0.9043
351 INE 0.9043
352 D1X 0.9042
353 QUS 0.9041
354 L99 0.9041
355 AJV 0.9040
356 3HB 0.9040
357 32X 0.9039
358 HH8 0.9036
359 15L 0.9035
360 B5D 0.9034
361 FRU 0.9034
362 NGO 0.9033
363 6GU 0.9031
364 KJY 0.9031
365 N8Y 0.9028
366 3DM 0.9028
367 VGD 0.9028
368 12B 0.9027
369 N3W 0.9027
370 B2J 0.9027
371 HC4 0.9025
372 BEA 0.9024
373 5WU 0.9024
374 6NI 0.9023
375 XYL 0.9022
376 RB5 0.9022
377 82I 0.9021
378 51R 0.9021
379 6DP 0.9017
380 68A 0.9017
381 JYB 0.9016
382 680 0.9015
383 NTZ 0.9014
384 DBX 0.9013
385 2ZM 0.9013
386 TGX 0.9012
387 TH7 0.9012
388 7B4 0.9012
389 LSA 0.9011
390 SX1 0.9010
391 PRF 0.9009
392 4KL 0.9008
393 P9P 0.9008
394 AHR 0.9007
395 GT0 0.9002
396 3A9 0.9002
397 5RO 0.9002
398 NDM 0.9001
399 3MB 0.9001
400 NID 0.9000
401 FYU 0.8999
402 PFL 0.8998
403 TFU 0.8997
404 SAL 0.8996
405 MT5 0.8995
406 3DO 0.8994
407 MR1 0.8993
408 AZG 0.8992
409 IV2 0.8990
410 67X 0.8990
411 HHR 0.8990
412 091 0.8989
413 TSS 0.8988
414 IFP 0.8988
415 SOE 0.8987
416 PBA 0.8987
417 1XN 0.8986
418 HKD 0.8986
419 BNT 0.8986
420 II6 0.8985
421 1AL 0.8983
422 3AB 0.8983
423 G2F 0.8981
424 MPV 0.8981
425 9ZE 0.8980
426 JAW 0.8980
427 SHG 0.8979
428 4Z4 0.8978
429 J9Q 0.8975
430 QBS 0.8974
431 SKM 0.8974
432 2A9 0.8973
433 12T 0.8972
434 4M4 0.8971
435 D07 0.8969
436 94W 0.8968
437 BIK 0.8967
438 34D 0.8966
439 QPR 0.8966
440 CFI 0.8966
441 GOX 0.8965
442 NNO 0.8965
443 RMN 0.8965
444 XIY 0.8965
445 AZ9 0.8964
446 AKH 0.8963
447 HPA 0.8963
448 PX7 0.8962
449 EYK 0.8962
450 MYJ 0.8960
451 6LW 0.8959
452 LDP 0.8958
453 5NE 0.8958
454 5VJ 0.8958
455 6M9 0.8957
456 ET2 0.8955
457 ZZZ 0.8955
458 0TU 0.8953
459 XDE 0.8953
460 3HM 0.8953
461 KYA 0.8952
462 9KH 0.8952
463 495 0.8951
464 JXN 0.8951
465 HQJ 0.8951
466 UNC 0.8950
467 4A3 0.8950
468 FHB 0.8950
469 ESP 0.8949
470 BZE 0.8949
471 MQN 0.8948
472 MT0 0.8948
473 0FN 0.8948
474 H33 0.8946
475 42A 0.8946
476 B53 0.8946
477 PHE 0.8946
478 DIU 0.8945
479 4V2 0.8944
480 5NU 0.8943
481 XM5 0.8942
482 SVD 0.8942
483 JKZ 0.8942
484 DK1 0.8941
485 9UL 0.8941
486 J6W 0.8941
487 LPK 0.8941
488 GM7 0.8941
489 BHO 0.8940
490 2BG 0.8940
491 ONR 0.8939
492 06B 0.8939
493 G5V 0.8939
494 F31 0.8939
495 J9N 0.8939
496 ZZ8 0.8938
497 PQ0 0.8938
498 GJS 0.8938
499 BPY 0.8938
500 E35 0.8938
501 8OZ 0.8938
502 IWT 0.8938
503 692 0.8938
504 GZ8 0.8937
505 TEP 0.8937
506 M6Z 0.8936
507 92K 0.8935
508 CLW 0.8934
509 LZM 0.8934
510 GV9 0.8934
511 TTY 0.8934
512 FBG 0.8933
513 4SX 0.8933
514 5NI 0.8932
515 P84 0.8930
516 4ZC 0.8930
517 HLD 0.8930
518 4XV 0.8929
519 KIA 0.8929
520 M5H 0.8928
521 GZL 0.8927
522 0GZ 0.8927
523 QAT 0.8927
524 4I8 0.8926
525 6QF 0.8924
526 NDG 0.8924
527 61M 0.8923
528 2CK 0.8922
529 KOJ 0.8921
530 DBH 0.8920
531 ZZT 0.8919
532 GXY 0.8917
533 BGU 0.8916
534 GTR 0.8915
535 PD2 0.8915
536 DMJ 0.8915
537 HMU 0.8914
538 DNA 0.8914
539 86J 0.8913
540 6KT 0.8913
541 ISZ 0.8912
542 EXD 0.8909
543 BE2 0.8908
544 GNL 0.8907
545 SVN 0.8907
546 7NI 0.8906
547 3R4 0.8905
548 CSN 0.8902
549 2HC 0.8901
550 1DW 0.8901
551 39U 0.8900
552 49O 0.8900
553 CHB 0.8900
554 6M4 0.8899
555 E1T 0.8896
556 SLS 0.8896
557 2FG 0.8894
558 4RU 0.8894
559 7FF 0.8892
560 ZZ3 0.8890
561 DHQ 0.8889
562 SHA 0.8889
563 0CU 0.8889
564 NPY 0.8889
565 XXP 0.8888
566 329 0.8888
567 3HA 0.8888
568 3TC 0.8887
569 GCO 0.8886
570 HZQ 0.8885
571 36R 0.8884
572 EMZ 0.8884
573 VM1 0.8884
574 8NB 0.8884
575 DGJ 0.8881
576 OTD 0.8881
577 C2U 0.8881
578 JAE 0.8880
579 E7Z 0.8880
580 P7Y 0.8879
581 AA 0.8877
582 EDR 0.8877
583 HTP 0.8876
584 QX2 0.8876
585 RD4 0.8875
586 QWW 0.8874
587 5VM 0.8873
588 XYP 0.8871
589 7HP 0.8871
590 LYL 0.8870
591 EN1 0.8870
592 3M0 0.8870
593 FHC 0.8868
594 55D 0.8868
595 HHS 0.8868
596 APS 0.8867
597 R2P 0.8866
598 ES9 0.8865
599 8MO 0.8865
600 JKE 0.8865
601 HA5 0.8864
602 7MX 0.8864
603 PYQ 0.8862
604 0RW 0.8862
605 ADE 0.8862
606 F60 0.8861
607 QMS 0.8859
608 HRM 0.8859
609 5H1 0.8858
610 SJ5 0.8858
611 ZVO 0.8858
612 NIZ 0.8858
613 DMD 0.8857
614 6R8 0.8857
615 0LH 0.8856
616 5NS 0.8856
617 PNZ 0.8856
618 UFV 0.8855
619 8GK 0.8854
620 Q77 0.8854
621 K32 0.8854
622 E7R 0.8853
623 0FK 0.8853
624 F4E 0.8853
625 GSY 0.8852
626 QUZ 0.8851
627 E5X 0.8851
628 11S 0.8850
629 DHR 0.8850
630 LXC 0.8850
631 K17 0.8850
632 1XA 0.8849
633 NPO 0.8849
634 9FE 0.8847
635 5HN 0.8847
636 NCT 0.8847
637 DIE 0.8847
638 THA 0.8846
639 QAS 0.8844
640 9LI 0.8844
641 2K4 0.8843
642 3Y7 0.8843
643 7HQ 0.8843
644 1IT 0.8841
645 948 0.8841
646 F05 0.8841
647 MHK 0.8840
648 DHC 0.8840
649 XQG 0.8838
650 CBF 0.8837
651 MT8 0.8837
652 39O 0.8835
653 2HU 0.8835
654 ADA 0.8834
655 A29 0.8834
656 14O 0.8834
657 8HC 0.8833
658 M3E 0.8833
659 2D3 0.8832
660 AEH 0.8832
661 OVM 0.8832
662 1WC 0.8831
663 3XX 0.8831
664 TIY 0.8830
665 HDH 0.8830
666 149 0.8830
667 SWD 0.8830
668 2O6 0.8830
669 YQA 0.8829
670 ARP 0.8829
671 3U4 0.8828
672 SQ7 0.8827
673 7VJ 0.8827
674 EGR 0.8827
675 ASC 0.8826
676 ANF 0.8826
677 L3Q 0.8826
678 GRE 0.8826
679 F9Y 0.8825
680 OW4 0.8825
681 5MB 0.8825
682 DHY 0.8825
683 FK1 0.8824
684 LKA 0.8824
685 GNM 0.8823
686 ANN 0.8823
687 IPD 0.8822
688 E7S 0.8822
689 GHM 0.8821
690 DRG 0.8821
691 M4E 0.8819
692 IF7 0.8819
693 H4N 0.8819
694 IPB 0.8818
695 GYE 0.8818
696 QWN 0.8818
697 GCW 0.8817
698 PKU 0.8817
699 HXX 0.8816
700 PHB 0.8816
701 9EW 0.8815
702 M1E 0.8815
703 ANC 0.8814
704 4XR 0.8814
705 4FH 0.8814
706 4VS 0.8813
707 57O 0.8813
708 GDL 0.8811
709 LTT 0.8810
710 W81 0.8810
711 CKU 0.8810
712 SOR 0.8810
713 S60 0.8809
714 5MI 0.8808
715 6AI 0.8808
716 OW7 0.8808
717 GLA 0.8807
718 ZXD 0.8807
719 3Z7 0.8807
720 TYL 0.8807
721 8G0 0.8806
722 23J 0.8806
723 6RQ 0.8805
724 PXM 0.8805
725 S76 0.8804
726 FA3 0.8804
727 X0U 0.8802
728 KBB 0.8802
729 G6D 0.8802
730 3QV 0.8801
731 IJZ 0.8800
732 CK2 0.8800
733 7VP 0.8800
734 2A7 0.8799
735 8XL 0.8797
736 BMA 0.8794
737 BTE 0.8794
738 1PT 0.8792
739 ES0 0.8790
740 AN3 0.8790
741 N2M 0.8790
742 F9P 0.8788
743 JFJ 0.8785
744 TAG 0.8785
745 PFB 0.8784
746 ADZ 0.8782
747 2AK 0.8780
748 5F5 0.8780
749 8NY 0.8780
750 6XI 0.8780
751 BZ2 0.8780
752 I6G 0.8779
753 4XF 0.8779
754 H05 0.8779
755 MAN 0.8778
756 IPT 0.8777
757 2K8 0.8777
758 GXL 0.8777
759 46P 0.8775
760 NLA 0.8774
761 JF1 0.8772
762 37T 0.8772
763 27B 0.8772
764