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 ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE BY SITE-DIRECTED M UTAGENESIS ESCHERICHIA COLI OXIDOREDUCTASE
Ref.: INVESTIGATION OF THE FUNCTIONAL ROLE OF TRYPTOPHAN-22 IN ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE BY SITE-DIRECTED MUTAGENESIS. BIOCHEMISTRY V. 30 11092 1991
Members (68)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
6 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
8 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
9 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
10 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
11 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
13 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
14 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
17 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
19 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
21 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
22 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
23 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
24 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
25 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
26 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
28 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
29 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
31 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
32 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
36 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
37 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
40 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
41 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
42 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
43 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
44 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
45 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
49 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
50 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
51 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
52 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
53 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
54 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
55 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
56 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
57 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
58 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
59 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
60 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
61 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
62 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
63 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
65 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
66 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
67 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
68 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (71)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
6 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
8 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
9 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
10 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
11 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
13 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
14 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
17 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
19 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
21 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
22 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
23 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
24 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
25 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
26 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
28 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
29 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
31 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
32 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
36 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
37 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
40 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
41 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
42 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
43 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
44 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
45 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
49 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
50 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
51 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
52 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
53 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
54 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
55 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
56 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
57 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
58 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
59 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
60 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
61 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
62 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
63 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
65 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
66 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
67 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
68 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
71 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (233)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 2FZJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3K47 ic50 = 14.5 uM D09 C16 H16 N4 O2 C/C(=Cc1co....
3 3D80 - Q22 C21 H19 N7 O c1cc2c(cc1....
4 3D84 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 3K45 ic50 = 3.9 uM 51P C16 H16 N4 O2 C/C(=C/c1c....
6 1U70 Ki = 230 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
7 4QJC ic50 = 0.15 uM IXE C14 H11 F3 N6 CN(c1cc(c(....
8 4QHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 2C2S ic50 = 0.15 uM 34B C8 H20 B10 N4 [BH]1234[B....
10 1U71 - MXA C17 H19 N5 O2 Cc1c(cnc2c....
11 4G95 Ki = 24.4 nM OAG C14 H12 Cl2 N6 c1cc(c(cc1....
12 1OHJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 3NZD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
14 3GHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 3NXV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
16 1PD9 - CO4 C19 H24 N6 O3 Cc1c(cnc2c....
17 3NXX Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
18 1DHF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
19 3F8Y Ki = 8.3 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
20 3GYF ic50 = 12.3 nM 51P C16 H16 N4 O2 C/C(=C/c1c....
21 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
22 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
23 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
25 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
26 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
27 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
28 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
29 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
31 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
32 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
33 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
34 3GHW Kd = 0.02 uM GHW C19 H18 N4 O6 S2 Cc1c(c2c(s....
35 1HFR Ki = 790 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
36 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
37 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
38 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
39 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
40 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
41 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
42 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
43 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
44 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
46 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
47 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
48 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
49 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
50 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
51 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
52 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
53 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
54 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
55 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
56 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
57 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
59 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
60 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
61 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
62 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
63 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
64 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
65 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
66 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
67 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
68 4TU5 ic50 = 18 nM 06W C22 H23 N5 O CCc1c(c(nc....
69 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
71 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
72 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
73 3FYW Ki = 0.23 nM I2H C19 H22 N4 O3 COc1cc(c2c....
74 3FRD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
75 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
76 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
77 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
78 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
79 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
80 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
81 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
82 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
83 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
84 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
85 5ISQ Ki = 158.3 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
86 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
87 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
88 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
89 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
90 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
91 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
92 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
93 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
94 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
95 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
96 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
97 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
98 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
99 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
100 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
101 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
102 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
104 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
105 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
106 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
107 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
108 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
109 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
110 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
111 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
112 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
113 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
114 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
115 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
116 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
117 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
118 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
119 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
120 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
121 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
122 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
123 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
124 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
125 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
126 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
127 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
128 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
129 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
130 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
131 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
132 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
133 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
134 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
135 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
136 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
137 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
138 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
139 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
140 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
141 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
142 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
143 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
144 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
145 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
146 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
147 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
148 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
149 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
150 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
151 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
152 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
153 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
154 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
155 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
156 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
157 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
158 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
159 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
160 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
161 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 3IX9 Ki = 3.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
163 3DFR ic50 = 3 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
164 4H97 ic50 = 22 nM 53S C23 H24 N4 O Cc1ccc(cc1....
165 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
166 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
167 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
168 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
169 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
170 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
171 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
172 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
173 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
174 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
175 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
176 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
177 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
178 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
179 3EEL ic50 = 0.55 nM 53T C24 H26 N4 O Cc1cc(cc(c....
180 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
181 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
182 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
183 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
184 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
185 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
186 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
187 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
188 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
189 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
190 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
191 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
192 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
193 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
194 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
196 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
197 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
198 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
199 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
200 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
201 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
202 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
203 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
204 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
205 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
206 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
207 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
208 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
209 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
210 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
211 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
212 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
213 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
214 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
215 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
216 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
217 3TD8 ic50 = 1.2 nM D2R C22 H23 N5 O3 Cc1c(cnc2c....
218 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
219 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
220 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
221 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
222 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
223 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
224 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
225 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
226 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
227 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
228 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
229 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
230 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
231 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
232 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
233 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ATR; Similar ligands found: 314
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 ATP 0.642857 0.971429
15 NPW 0.640777 0.860759
16 NDP 0.640777 0.894737
17 5FA 0.635294 0.971429
18 AQP 0.635294 0.971429
19 NZQ 0.634615 0.883117
20 TXP 0.634615 0.894737
21 A2D 0.62963 0.943662
22 NJP 0.628571 0.918919
23 AP5 0.626506 0.943662
24 B4P 0.626506 0.943662
25 OVE 0.625 0.930556
26 XNP 0.622642 0.871795
27 AN2 0.619048 0.957747
28 BA3 0.614458 0.943662
29 7D4 0.611765 0.90411
30 SAP 0.609195 0.918919
31 AGS 0.609195 0.918919
32 PO4 PO4 A A A A PO4 0.606383 0.928571
33 AV2 0.6 0.943662
34 V3L 0.595506 0.943662
35 ACQ 0.595506 0.944444
36 A3P 0.595238 0.971014
37 M33 0.593023 0.930556
38 NAP 0.59292 0.917808
39 TAP 0.587719 0.881579
40 ACP 0.586207 0.944444
41 NA0 0.582609 0.905405
42 3AM 0.580247 0.928571
43 AR6 0.579545 0.943662
44 APR 0.579545 0.943662
45 ANP 0.577778 0.944444
46 DG1 0.573913 0.894737
47 1DG 0.573913 0.894737
48 A 0.573171 0.942857
49 AMP 0.573171 0.942857
50 AD9 0.573034 0.944444
51 PPS 0.571429 0.871795
52 ADQ 0.568421 0.917808
53 DAT 0.568182 0.930556
54 TAT 0.56044 0.931507
55 CA0 0.556818 0.917808
56 ADX 0.556818 0.848101
57 7D5 0.555556 0.876712
58 50T 0.550562 0.930556
59 ATF 0.548387 0.931507
60 CO7 0.544715 0.781609
61 PRX 0.544444 0.866667
62 APC 0.544444 0.931507
63 3AT 0.543478 0.971429
64 AMP MG 0.541176 0.864865
65 OAD 0.540816 0.917808
66 ENP 0.540816 0.891892
67 ABM 0.534884 0.890411
68 BIS 0.53 0.906667
69 SRA 0.529412 0.891892
70 DTP 0.526882 0.930556
71 A12 0.522727 0.931507
72 AP2 0.522727 0.931507
73 ADP MG 0.522222 0.878378
74 5AL 0.521277 0.90411
75 A1R 0.520408 0.881579
76 BEF ADP 0.516484 0.855263
77 ADP BEF 0.516484 0.855263
78 00A 0.515152 0.857143
79 3OD 0.514852 0.917808
80 SRP 0.510417 0.88
81 5SV 0.510204 0.822785
82 0WD 0.508772 0.894737
83 NMN AMP PO4 0.508772 0.844156
84 AU1 0.505495 0.944444
85 ADP PO3 0.505376 0.915493
86 XYA 0.5 0.816901
87 ADN 0.5 0.816901
88 ATP MG 0.5 0.878378
89 RAB 0.5 0.816901
90 AR6 AR6 0.495327 0.890411
91 ADP BMA 0.49505 0.891892
92 8QN 0.494949 0.90411
93 OOB 0.494949 0.90411
94 DDS 0.494737 0.902778
95 AMO 0.49 0.905405
96 PAJ 0.49 0.858974
97 4AD 0.49 0.893333
98 ADV 0.489362 0.905405
99 RBY 0.489362 0.905405
100 OMR 0.486486 0.82716
101 12D 0.486239 0.804878
102 FYA 0.485437 0.878378
103 PTJ 0.485437 0.87013
104 1ZZ 0.485437 0.814815
105 DLL 0.485149 0.90411
106 AHX 0.485149 0.87013
107 MAP 0.484848 0.918919
108 ADP ALF 0.484536 0.844156
109 ALF ADP 0.484536 0.844156
110 N01 0.483051 0.878378
111 UPA 0.482143 0.881579
112 AFH 0.481481 0.858974
113 G5P 0.481481 0.894737
114 3UK 0.480392 0.891892
115 ADP VO4 0.479592 0.90411
116 VO4 ADP 0.479592 0.90411
117 ANP MG 0.479592 0.868421
118 GAP 0.479167 0.866667
119 SON 0.478261 0.905405
120 UP5 0.477477 0.893333
121 128 0.477477 0.795181
122 NAI 0.477477 0.881579
123 NAX 0.477477 0.848101
124 9SN 0.47619 0.846154
125 WAQ 0.475728 0.857143
126 LAD 0.475728 0.835443
127 PR8 0.475728 0.825
128 6AD 0.474227 0.883117
129 ITT 0.473118 0.915493
130 G3A 0.472222 0.894737
131 NB8 0.471154 0.87013
132 ME8 0.471154 0.814815
133 TXA 0.471154 0.905405
134 AP0 0.469027 0.87013
135 48N 0.468468 0.87013
136 7D7 0.468354 0.739726
137 NDO 0.467213 0.891892
138 ETB 0.466667 0.809524
139 DCA 0.466667 0.8
140 APU 0.464912 0.893333
141 TXD 0.464286 0.881579
142 6V0 0.464286 0.87013
143 GTA 0.463636 0.860759
144 A A 0.461538 0.916667
145 101 0.460674 0.876712
146 TXE 0.460177 0.881579
147 0T1 0.459016 0.8
148 COA 0.459016 0.8
149 ATP A A A 0.457944 0.902778
150 YAP 0.457944 0.868421
151 FA5 0.457944 0.88
152 139 0.456897 0.848101
153 4TC 0.45614 0.87013
154 D5M 0.455556 0.902778
155 DA 0.455556 0.902778
156 GGZ 0.455446 0.846154
157 DAL AMP 0.455446 0.878378
158 XAH 0.453704 0.814815
159 A4P 0.452174 0.819277
160 A A A 0.451923 0.878378
161 5AS 0.451613 0.755814
162 DND 0.451327 0.905405
163 NXX 0.451327 0.905405
164 5N5 0.451219 0.791667
165 PUA 0.45082 0.883117
166 4UV 0.449541 0.868421
167 COS 0.448 0.781609
168 30N 0.448 0.731183
169 AMX 0.448 0.809524
170 CAO 0.448 0.772727
171 7DD 0.446809 0.957143
172 LAQ 0.446429 0.814815
173 A4D 0.445783 0.791667
174 5CD 0.445783 0.777778
175 COD 0.445378 0.788235
176 ADJ 0.444444 0.82716
177 CMX 0.444444 0.8
178 T5A 0.444444 0.817073
179 SCO 0.444444 0.8
180 CA6 0.44186 0.708333
181 4UU 0.441441 0.868421
182 FCX 0.440945 0.772727
183 ACO 0.440945 0.772727
184 FAM 0.440945 0.781609
185 A3G 0.43956 0.773333
186 AOC 0.43956 0.794521
187 APX 0.439252 0.881579
188 MYR AMP 0.439252 0.792683
189 4UW 0.438596 0.835443
190 NMX 0.438462 0.73913
191 2VA 0.4375 0.773333
192 HAX 0.4375 0.781609
193 TYM 0.434783 0.88
194 3KK 0.434109 0.781609
195 FYN 0.434109 0.8
196 NAD 0.433333 0.90411
197 IVC 0.431818 0.790698
198 COK 0.430769 0.781609
199 MCD 0.430769 0.781609
200 OXK 0.430769 0.781609
201 SOP 0.430769 0.781609
202 EP4 0.430233 0.727273
203 JB6 0.429907 0.857143
204 YLP 0.429825 0.795181
205 6RE 0.428571 0.734177
206 CNA 0.428571 0.905405
207 CO6 0.427481 0.781609
208 1VU 0.427481 0.772727
209 CMC 0.427481 0.781609
210 A U 0.42735 0.844156
211 TYR AMP 0.427273 0.855263
212 A3D 0.42623 0.891892
213 TM1 0.425926 0.792683
214 MC4 0.425373 0.73913
215 DTA 0.425287 0.76
216 M2T 0.425287 0.708861
217 J7V 0.425197 0.809524
218 SO8 0.424242 0.763158
219 2MC 0.424242 0.747253
220 CAJ 0.424242 0.781609
221 VRT 0.424242 0.74359
222 SCD 0.424242 0.8
223 G5A 0.424242 0.755814
224 5X8 0.42268 0.736842
225 ALF ADP 3PG 0.422414 0.8125
226 LA8 ALF 3PG 0.422414 0.8125
227 CA8 0.422222 0.708333
228 A1S 0.421053 0.781609
229 MLC 0.421053 0.781609
230 BCO 0.421053 0.781609
231 1HE 0.421053 0.764045
232 3HC 0.421053 0.790698
233 MTA 0.420455 0.746667
234 5AD 0.419753 0.742857
235 AS 0.419355 0.855263
236 YLB 0.418803 0.795181
237 YLC 0.418803 0.814815
238 COO 0.41791 0.781609
239 CAA 0.41791 0.790698
240 MCA 0.41791 0.772727
241 YE1 0.41791 0.790698
242 ACK 0.417582 0.885714
243 ZAS 0.417582 0.74026
244 QQY 0.417582 0.837838
245 103 0.417582 0.835616
246 A3S 0.416667 0.783784
247 Y3J 0.416667 0.722222
248 7MD 0.415929 0.8375
249 2CP 0.414815 0.772727
250 SCA 0.414815 0.781609
251 ZDA 0.414141 0.863014
252 TSB 0.413462 0.795181
253 NAE 0.412698 0.868421
254 IOT 0.411765 0.807229
255 HGG 0.411765 0.781609
256 IRC 0.411765 0.790698
257 A5A 0.411765 0.783133
258 2KQ 0.411765 0.764045
259 BYC 0.411765 0.781609
260 1GZ 0.411765 0.772727
261 3AD 0.411765 0.802817
262 COW 0.411765 0.772727
263 COF 0.411765 0.764045
264 3CP 0.411765 0.781609
265 3DH 0.411111 0.746667
266 EAD 0.410853 0.848101
267 AMP DBH 0.410714 0.866667
268 CO8 0.410072 0.764045
269 S0N 0.410072 0.781609
270 1CZ 0.410072 0.772727
271 BTX 0.409836 0.817073
272 NAQ 0.409449 0.846154
273 BCA 0.408759 0.772727
274 4CA 0.408759 0.772727
275 FAQ 0.408759 0.781609
276 AHZ 0.408696 0.792683
277 NEC 0.408602 0.743243
278 UOQ 0.408451 0.764045
279 NHW 0.408451 0.764045
280 NHM 0.408451 0.764045
281 YLA 0.408333 0.795181
282 A3T 0.408163 0.794521
283 SSA 0.407767 0.776471
284 ST9 0.407143 0.764045
285 62F 0.407143 0.8375
286 DCC 0.407143 0.764045
287 UCC 0.407143 0.764045
288 MYA 0.407143 0.764045
289 MFK 0.407143 0.764045
290 5F9 0.407143 0.764045
291 QQX 0.406593 0.826667
292 ZID 0.40625 0.891892
293 HXC 0.405797 0.764045
294 GRA 0.405797 0.781609
295 LPA AMP 0.405172 0.792683
296 AYB 0.404959 0.785714
297 0ET 0.404255 0.764045
298 J7C 0.404255 0.74359
299 7DT 0.40404 0.957143
300 54H 0.403846 0.764706
301 VMS 0.403846 0.764706
302 52H 0.403846 0.755814
303 ANZ 0.403509 0.820513
304 PAX 0.403101 0.82716
305 TGC 0.402878 0.772727
306 5CA 0.4 0.776471
307 CCQ 0.4 0.747253
308 2NE 0.4 0.764045
309 S4M 0.4 0.643678
310 G3D 0.4 0.905405
311 CIC 0.4 0.781609
312 NVA 2AD 0.4 0.763158
313 53H 0.4 0.755814
314 TAD 0.4 0.858974
Ligand no: 2; Ligand: FOL; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 FOL 1 1
2 28Z 0.617647 0.967742
3 29C 0.617647 0.967742
4 29D 0.617647 0.967742
5 DZF 0.58 0.983333
6 04J 0.545455 0.885246
7 DHF 0.514563 0.863636
8 9L9 0.45 0.791045
9 3TZ 0.447368 0.863636
10 FON 0.447368 0.802817
11 THF 0.446429 0.780822
12 83A 0.445455 0.921875
13 TLL 0.436975 0.75
14 LYA 0.429907 0.875
15 FFO 0.429825 0.802817
16 THG 0.428571 0.863636
17 1YJ 0.428571 0.863636
18 C2F 0.421053 0.77027
19 MTX 0.410714 0.779412
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DRC; Ligand: MTX; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 2drc.bio1) has 125 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QHS OCA 0.04257 0.44432 2.51572
2 4KBA 1QM 0.01861 0.46965 3.14465
3 2ACV UDP 0.03484 0.44278 4.40252
4 4DSU BZI 0.03471 0.45766 5.03145
5 5JBE MAL 0.04113 0.45056 5.66038
6 5TME UDP 0.04358 0.44371 5.66038
7 2G30 ALA ALA PHE 0.0003653 0.5661 6.28931
8 1GPM AMP 0.009611 0.49391 6.28931
9 4ITH RCM 0.04808 0.42146 6.28931
10 3B6C SDN 0.01312 0.48328 8.1761
11 1TZJ A3B 0.03433 0.45825 9.43396
12 3CV2 COA 0.04348 0.45795 9.43396
13 4UCC ZKW 0.04343 0.44778 18.8679
Pocket No.: 2; Query (leader) PDB : 2DRC; Ligand: MTX; Similar sites found: 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 125 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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