Receptor
PDB id Resolution Class Description Source Keywords
3GYF 1.7 Å EC: 1.5.1.3 HUMAN DHFR WITH Z-ISOMER IN ORTHORHOMBIC LATTICE HOMO SAPIENS HUMAN DIHYDROFOLATE REDUCTASE PACKING Z-ISOMER FUROPYRIMIDIONE-CARBON METABOLISM OXIDOREDUCTASE
Ref.: THE Z ISOMER OF 2,4-DIAMINOFURO[2,3-D]PYRIMIDINE AN PROMOTES UNUSUAL CRYSTAL PACKING IN A HUMAN DIHYDRO REDUCTASE TERNARY COMPLEX. ACTA CRYSTALLOGR.,SECT.F V. 65 762 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
51P A:187;
Valid;
none;
ic50 = 12.3 nM
296.324 C16 H16 N4 O2 C/C(=...
NDP A:188;
Valid;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
SO4 A:189;
A:190;
A:191;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U72 1.9 Å EC: 1.5.1.3 UNDERSTANDING THE ROLE OF LEU22 VARIANTS IN METHOTREXATE RESISTANCE: COMPARISON OF WILD-TYPE AND LEU22ARG VARIANT M OUSE AND HUMAN DIHYDRFOLATE REDUCTASE TERNARY CRYSTAL CO MPLEXES WITH METHOTREXATE AND NADPH HOMO SAPIENS WILD TYPE HUMAND DHFR OXIDOREDUCTASE
Ref.: UNDERSTANDING THE ROLE OF LEU22 VARIANTS IN METHOTREXATE RESISTANCE: COMPARISON OF WILD-TYPE AND LEU22ARG VARIANT MOUSE AND HUMAN DIHYDROFOLATE REDUCTASE TERNARY CRYSTAL COMPLEXES WITH METHOTREXATE AND NADPH. ACTA CRYSTALLOGR.,SECT.D V. 61 14
Members (59)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4QJC ic50 = 0.15 uM IXE C14 H11 F3 N6 CN(c1cc(c(....
2 4QHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 2C2S ic50 = 0.15 uM 34B C8 H20 B10 N4 [BH]1234[B....
4 1U71 - MXA C17 H19 N5 O2 Cc1c(cnc2c....
5 4G95 Ki = 24.4 nM OAG C14 H12 Cl2 N6 c1cc(c(cc1....
6 1OHJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
7 6A7C Ki = 22.5 nM 9QO C21 H28 N8 O2 CCc1c(c(nc....
8 3NZD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 3GHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 3NXV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 1PD9 - CO4 C19 H24 N6 O3 Cc1c(cnc2c....
12 3NXX Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
13 1DHF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
14 3F8Y Ki = 8.3 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
15 3GYF ic50 = 12.3 nM 51P C16 H16 N4 O2 C/C(=C/c1c....
16 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
17 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
18 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
20 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
21 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
22 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
23 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
24 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
25 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
26 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
27 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
28 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
29 3GHW Kd = 0.02 uM GHW C19 H18 N4 O6 S2 Cc1c(c2c(s....
30 1HFR Ki = 790 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
31 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
33 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
34 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
35 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
36 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
37 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
38 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
39 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
41 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
42 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
43 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
44 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
45 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
46 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
47 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
48 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
49 6A7E Ki = 18.1 nM 9QR C21 H28 N8 O2 CCc1c(c(nc....
50 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
51 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
52 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
53 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
54 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
55 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
56 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
57 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
58 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
59 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
70% Homology Family (73)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 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 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 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
23 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
24 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
26 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
27 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
28 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
29 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
30 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
31 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
32 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
33 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
34 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
35 3GHW Kd = 0.02 uM GHW C19 H18 N4 O6 S2 Cc1c(c2c(s....
36 1HFR Ki = 790 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
37 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
38 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
39 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
40 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
41 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
42 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
43 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
44 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
45 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
47 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
48 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
49 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
50 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
51 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
52 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
53 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
54 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
55 6A7E Ki = 18.1 nM 9QR C21 H28 N8 O2 CCc1c(c(nc....
56 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
57 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
59 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
60 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
61 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
62 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
63 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
64 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
65 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
66 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
67 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
68 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
69 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
70 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
72 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
73 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (253)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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 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 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
23 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
24 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
26 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
27 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
28 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
29 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
30 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
31 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
32 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
33 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
34 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
35 3GHW Kd = 0.02 uM GHW C19 H18 N4 O6 S2 Cc1c(c2c(s....
36 1HFR Ki = 790 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
37 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
38 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
39 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
40 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
41 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
42 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
43 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
44 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
45 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
47 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
48 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
49 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
50 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
51 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
52 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
53 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
54 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
55 6A7E Ki = 18.1 nM 9QR C21 H28 N8 O2 CCc1c(c(nc....
56 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
57 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
59 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
60 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
61 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
62 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
63 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
64 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
65 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
66 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
68 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
70 6MTH - DHF C19 H21 N7 O6 c1cc(ccc1C....
71 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
72 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
73 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
74 6MT8 - DHF C19 H21 N7 O6 c1cc(ccc1C....
75 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 5Z6M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
77 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
78 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
79 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
80 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
81 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
82 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
84 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
85 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
86 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
87 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
88 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
89 6CXK - DHF C19 H21 N7 O6 c1cc(ccc1C....
90 5UJX - FOL C19 H19 N7 O6 c1cc(ccc1C....
91 6MR9 - THG C19 H23 N7 O6 c1cc(ccc1C....
92 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
93 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
94 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
95 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
96 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
97 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
98 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
99 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
100 5UIO - 8DM C12 H14 N2 O5 c1cc(ccc1C....
101 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
105 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
106 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
107 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
108 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
109 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
110 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
111 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
112 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
113 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
114 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
115 6CYV - DHF C19 H21 N7 O6 c1cc(ccc1C....
116 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
117 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
118 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
119 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
120 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
121 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
122 5UIH Kd = 0.188 mM 8CV C10 H15 N5 [H]/N=C(/N....
123 5Z6F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
124 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
125 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
126 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
127 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
128 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
129 6CQA - PQD C17 H16 N6 c1cc(cc(c1....
130 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
131 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
132 5Z6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
134 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
135 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
136 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
137 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
138 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
139 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
140 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
141 5Z6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
142 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
143 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
144 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
145 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
146 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
147 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
148 4TU5 ic50 = 18 nM 06W C22 H23 N5 O CCc1c(c(nc....
149 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
150 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
151 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
152 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
153 3FYW Ki = 0.23 nM I2H C19 H22 N4 O3 COc1cc(c2c....
154 3FRD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
155 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
156 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
157 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
158 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
159 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
160 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
161 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
162 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
163 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
164 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
165 5ISQ Ki = 158.3 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
166 4FGH Ki = 2.9 nM 0U6 C30 H34 N6 O3 CCc1c(c(nc....
167 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
168 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
169 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
170 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
171 6PBO Ki = 2 nM O71 C25 H24 N4 O4 CCc1c(c(nc....
172 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
173 6ND2 - G8J C22 H23 N5 O CCc1c(c(nc....
174 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
175 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
176 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
177 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
178 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
179 6P9Z Ki = 0.71 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
180 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
181 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
182 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
183 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
184 3IX9 Ki = 3.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
185 3DFR ic50 = 3 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
186 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
187 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
188 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
189 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
190 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
191 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
192 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
193 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
194 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
195 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
196 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
197 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
198 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
199 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
200 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
201 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
202 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
203 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
204 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
205 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
206 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
207 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
208 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
209 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
210 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
211 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
212 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
213 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
214 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
216 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
217 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
218 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
219 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
220 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
221 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
222 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
223 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
224 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
225 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
226 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
227 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
228 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
229 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
230 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
231 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
232 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
233 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
234 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
235 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
236 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
237 3TD8 ic50 = 1.2 nM D2R C22 H23 N5 O3 Cc1c(cnc2c....
238 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
239 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
240 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
241 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
242 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
243 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
244 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
245 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
246 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
247 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
248 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
249 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
250 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
251 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
252 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
253 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 51P; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 51P 1 1
2 D09 1 1
3 D2B 0.666667 0.981481
4 D2E 0.662162 0.945455
5 D2D 0.631579 0.946429
6 D2F 0.623377 0.898305
7 D2H 0.623377 0.946429
Ligand no: 2; Ligand: NDP; Similar ligands found: 179
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 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 EAD 0.507143 0.949367
27 7L1 0.507143 0.763441
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
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 HEJ 0.477876 0.921053
42 ATP 0.477876 0.921053
43 AP5 0.477477 0.921053
44 B4P 0.477477 0.921053
45 ADP 0.477477 0.921053
46 OAD 0.47541 0.897436
47 5FA 0.473684 0.921053
48 AQP 0.473684 0.921053
49 APR 0.473684 0.896104
50 AR6 0.473684 0.896104
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 4AD 0.459016 0.875
61 A1R 0.459016 0.841463
62 ADQ 0.459016 0.897436
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 M33 0.45614 0.884615
68 CA0 0.45614 0.897436
69 ADJ 0.455882 0.879518
70 A3P 0.455357 0.894737
71 ACP 0.452174 0.897436
72 KG4 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 ADX 0.443478 0.811765
82 7D4 0.443478 0.8375
83 8LQ 0.442623 0.8625
84 8LH 0.438017 0.8625
85 6YZ 0.438017 0.897436
86 AMP 0.436364 0.894737
87 A 0.436364 0.894737
88 4TC 0.433824 0.924051
89 7D3 0.433628 0.8375
90 DCA 0.433566 0.788889
91 ETB 0.433566 0.797753
92 8LE 0.433333 0.851852
93 BIS 0.433071 0.864198
94 1ZZ 0.433071 0.802326
95 00A 0.432 0.864198
96 ATF 0.429752 0.886076
97 DQV 0.428571 0.934211
98 0T1 0.427586 0.788889
99 5SV 0.427419 0.788235
100 8QN 0.427419 0.884615
101 3AM 0.427273 0.857143
102 N01 0.426573 0.884615
103 WAQ 0.425197 0.841463
104 LAD 0.425197 0.821429
105 PR8 0.425197 0.811765
106 DTP 0.425 0.8375
107 AMO 0.424 0.886076
108 PAJ 0.424 0.843373
109 APC 0.423729 0.886076
110 UPA 0.423358 0.935897
111 48N 0.422222 0.853659
112 FYA 0.421875 0.860759
113 PTJ 0.421875 0.853659
114 CNA 0.421429 0.910256
115 PUA 0.42069 0.9125
116 NXX 0.419118 0.910256
117 DND 0.419118 0.910256
118 AV2 0.418033 0.848101
119 COA 0.417808 0.788889
120 3UK 0.417323 0.897436
121 OOB 0.416 0.909091
122 IVC 0.415584 0.78022
123 DAT 0.415254 0.8375
124 NDO 0.414966 0.897436
125 139 0.414286 0.901235
126 B5V 0.414062 0.886076
127 T99 0.413223 0.886076
128 TAT 0.413223 0.886076
129 3AT 0.413223 0.896104
130 YLB 0.413043 0.784091
131 62F 0.4125 0.823529
132 ABM 0.412281 0.848101
133 45A 0.412281 0.848101
134 B5M 0.412214 0.875
135 YAP 0.412214 0.875
136 YLP 0.411765 0.784091
137 ME8 0.410853 0.802326
138 NB8 0.410853 0.853659
139 SON 0.410256 0.886076
140 DLL 0.409449 0.909091
141 AHX 0.409449 0.853659
142 AMX 0.409396 0.797753
143 30N 0.409396 0.72449
144 CAO 0.409396 0.763441
145 COS 0.409396 0.771739
146 7D5 0.409091 0.8125
147 4UW 0.408759 0.9125
148 F2R 0.408451 0.825581
149 APX 0.407692 0.841463
150 SRA 0.40708 0.85
151 CMX 0.406667 0.788889
152 SCO 0.406667 0.788889
153 TYM 0.405797 0.886076
154 COD 0.405594 0.777778
155 OXK 0.405229 0.771739
156 CA6 0.405229 0.70297
157 A12 0.405172 0.886076
158 AP2 0.405172 0.886076
159 OZV 0.404762 0.896104
160 9SN 0.40458 0.853659
161 LAQ 0.404412 0.802326
162 T5A 0.404255 0.914634
163 FAM 0.403974 0.771739
164 FCX 0.403974 0.763441
165 ACO 0.403974 0.763441
166 VO4 ADP 0.403226 0.860759
167 ADP VO4 0.403226 0.860759
168 YLC 0.402878 0.823529
169 1VU 0.402597 0.763441
170 FA5 0.401515 0.886076
171 B5Y 0.401515 0.875
172 HAX 0.401316 0.771739
173 AR6 AR6 0.4 0.871795
174 APU 0.4 0.923077
175 TXA 0.4 0.886076
176 AFH 0.4 0.843373
177 A U 0.4 0.898734
178 4UU 0.4 0.948052
179 CAJ 0.4 0.771739
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U72; Ligand: NDP; 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: 1u72.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1U72; 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: 1u72.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
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