Receptor
PDB id Resolution Class Description Source Keywords
1MVT 1.8 Å EC: 1.5.1.3 ANALYSIS OF TWO POLYMORPHIC FORMS OF A PYRIDO[2,3-D]PYRIMIDI REVERSE-BRIDGE ANTIFOLATE BINARY COMPLEX WITH HUMAN DIHYDROR EDUCTASE HOMO SAPIENS DIHYDROFOLATE REDUCTASE HUMAN DHFR ANTIFOLATE N9-C10 REVEBRIDGE PYROLOPYRIMIDINE OXIDOREDUCTASE
Ref.: ANALYSIS OF TWO POLYMORPHIC FORMS OF A PYRIDO[2,3-D]PYRIMIDINE N9-C10 REVERSED-BRIDGE ANTI BINARY COMPLEX WITH HUMAN DIHYDROFOLATE REDUCTASE. ACTA CRYSTALLOGR.,SECT.D V. 59 654 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTM A:187;
Valid;
none;
submit data
370.406 C18 H22 N6 O3 CN(Cc...
SO4 A:188;
A:189;
Invalid;
Invalid;
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 (57)
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 3NZD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 3GHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 3NXV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 1PD9 - CO4 C19 H24 N6 O3 Cc1c(cnc2c....
11 3NXX Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
12 1DHF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
13 3F8Y Ki = 8.3 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
14 3GYF ic50 = 12.3 nM 51P C16 H16 N4 O2 C/C(=C/c1c....
15 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
16 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
17 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
19 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
20 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
21 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
22 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
23 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
25 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
26 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
27 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
28 3GHW Kd = 0.02 uM GHW C19 H18 N4 O6 S2 Cc1c(c2c(s....
29 1HFR Ki = 790 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
30 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
31 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
33 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
34 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
35 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
36 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
37 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
38 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
40 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
41 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
42 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
43 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
44 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
45 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
46 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
47 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
48 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
49 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
51 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
52 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
53 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
54 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
55 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
56 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
57 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
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 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 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
65 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
66 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
67 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
68 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
70 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (242)
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 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 4FGH Ki = 2.9 nM 0U6 C30 H34 N6 O3 CCc1c(c(nc....
87 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
88 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
89 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
90 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
91 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
92 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
93 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
94 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
95 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
96 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
97 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
98 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
99 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
100 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
101 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
103 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
105 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
106 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
107 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
108 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
109 5Z6M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
110 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
111 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
112 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
113 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
114 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
115 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
116 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
117 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
118 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
119 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
120 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
121 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
122 5UJX - FOL C19 H19 N7 O6 c1cc(ccc1C....
123 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
124 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
125 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
126 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
127 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
128 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
129 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
130 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
131 5UIO - 8DM C12 H14 N2 O5 c1cc(ccc1C....
132 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
134 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
135 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
136 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
137 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
138 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
139 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
140 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
141 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
142 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
143 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
144 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
145 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
146 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
147 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
148 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
149 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
150 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
151 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
152 5UIH Kd = 0.188 mM 8CV C10 H15 N5 [H]/N=C(/N....
153 5Z6F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
154 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
155 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
156 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
157 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
158 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
159 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
160 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
161 5Z6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
163 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
164 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
165 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
166 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
168 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
169 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
170 5Z6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
171 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
172 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
173 3IX9 Ki = 3.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
174 3DFR ic50 = 3 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
175 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
176 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
177 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
178 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
179 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
180 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
181 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
182 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
183 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
184 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
185 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
186 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
187 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
188 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
189 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
190 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
191 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
192 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
193 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
194 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
195 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
196 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
197 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
198 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
199 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
200 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
201 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
203 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
204 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
205 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
206 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
207 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
208 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
209 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
210 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
211 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
212 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
213 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
214 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
215 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
216 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
217 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
218 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
219 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
220 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
221 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
222 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
223 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
224 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
225 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
226 3TD8 ic50 = 1.2 nM D2R C22 H23 N5 O3 Cc1c(cnc2c....
227 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
228 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
230 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
231 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
232 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
233 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
234 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
235 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
236 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
237 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
238 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
239 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
240 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
241 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
242 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DTM; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DTM 1 1
2 COQ 0.705882 0.927273
3 PRD 0.576923 0.912281
4 CO4 0.428571 0.947368
5 IXG 0.421053 0.672727
6 IXE 0.421053 0.661017
7 IXF 0.405063 0.678571
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 51 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 51 residues
No: Leader PDB Ligand Sequence Similarity
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