Receptor
PDB id Resolution Class Description Source Keywords
5L4N 2.35 Å EC: 1.5.1.33 LEISHMANIA MAJOR PTERIDINE REDUCTASE 1 (PTR1) IN COMPLEX WIT 1 LEISHMANIA MAJOR LEISHMANIA MAJOR PTERIDINE REDUCTASE 1 PTR1 OXIDOREDUCTAS
Ref.: CHROMAN-4-ONE DERIVATIVES TARGETING PTERIDINE REDUC AND SHOWING ANTI-PARASITIC ACTIVITY. MOLECULES V. 22 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP B:602;
D:301;
C:301;
A:602;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
PGE D:302;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
ACT B:603;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:603;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EDO D:305;
D:303;
D:304;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
6QT A:601;
B:601;
Valid;
Valid;
none;
none;
ic50 = 57 uM
256.253 C15 H12 O4 c1cc(...
PEG C:302;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H4V 2.4 Å EC: 1.5.1.33 SELECTIVE SCREENING AND DESIGN TO IDENTIFY INHIBITORS OF LEI MAJOR PTERIDINE REDUCTASE 1 LEISHMANIA MAJOR SHORT-CHAIN REDUCTASE LEISHMANIA TRYPANOSOMA PTR1 INHIBIOXIDOREDUCTASE METHOTREXATE RESISTANCE NADP
Ref.: DISCOVERY OF POTENT PTERIDINE REDUCTASE INHIBITORS ANTIPARASITE DRUG DEVELOPMENT PROC.NATL.ACAD.SCI.USA V. 105 1448 2008
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2BF7 - HBI C9 H13 N5 O3 C[C@@H]([C....
2 5L4N ic50 = 57 uM 6QT C15 H12 O4 c1cc(cc(c1....
3 3H4V Ki = 0.1 uM DVP C21 H24 N8 O3 COC(=O)C1C....
4 1E7W - MTX C20 H22 N8 O5 CN(Cc1cnc2....
5 1E92 - HBI C9 H13 N5 O3 C[C@@H]([C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2BF7 - HBI C9 H13 N5 O3 C[C@@H]([C....
2 5L4N ic50 = 57 uM 6QT C15 H12 O4 c1cc(cc(c1....
3 3H4V Ki = 0.1 uM DVP C21 H24 N8 O3 COC(=O)C1C....
4 1E7W - MTX C20 H22 N8 O5 CN(Cc1cnc2....
5 1E92 - HBI C9 H13 N5 O3 C[C@@H]([C....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4CLX Ki = 1.2 uM Q0K C13 H12 N4 O Cc1ccc(cc1....
2 4CM1 Ki = 0.32 uM IQW C13 H13 N5 Cc1ccc(cc1....
3 4CM7 Ki = 0.26 uM H0V C14 H15 N5 c1ccc(cc1)....
4 3JQ6 Ki = 3.3 uM DX1 C12 H18 N6 CC(C)c1c(n....
5 4CMB Ki = 0.56 uM UEN C18 H20 F N5 c1cc(ccc1c....
6 4CMG Ki = 0.58 uM UHX C19 H16 F N5 O COc1ccc(cc....
7 2X9N Ki > 0.035 mM AX3 C6 H10 N6 C1CC1Nc2nc....
8 4CMC Ki = 0.2 uM VS8 C24 H25 N5 c1ccc(cc1)....
9 4CLH Ki = 8.6 uM W8G C10 H13 N5 S c1c[nH]c2c....
10 5JCX ic50 ~ 60 uM CC6 C15 H10 O6 c1ccc(c(c1....
11 4CMA Ki = 0.59 uM M2N C18 H15 N5 c1ccc(cc1)....
12 3MCV Ki = 70 nM MCV C16 H18 N4 O2 S COc1ccc(c(....
13 2WD8 Kd = 10.6 uM VGF C20 H15 Cl2 N3 c1ccc(cc1)....
14 3GN1 Ki = 288 uM AX7 C7 H7 N3 c1ccc2c(c1....
15 4CM6 Ki = 0.137 uM AOB C15 H11 N5 O c1ccc(cc1)....
16 4CLE Ki = 4.2 uM JR2 C10 H13 N5 c1c[nH]c2c....
17 4CM5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 3GN2 Ki = 0.4 uM AX8 C14 H11 Cl2 N3 c1ccc2c(c1....
19 4CMJ Ki = 0.135 uM UIH C18 H14 Br N5 c1ccc(cc1)....
20 2X9G Ki ~ 30 nM LYA C20 H21 N5 O6 c1cc(ccc1C....
21 2C7V Ki = 152 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
22 3JQE Ki = 0.36 uM DX8 C14 H11 N5 O2 COc1ccc(cc....
23 2X9V Ki ~ 70 nM TMQ C19 H24 N5 O3 Cc1c(ccc2c....
24 4CM3 Ki = 0.4 uM KP2 C12 H11 N5 c1ccc(cc1)....
25 4CMK Ki = 0.95 uM FQW C20 H18 N4 O c1ccc(cc1)....
26 4CLD Ki = 8.8 uM JUO C11 H12 N6 S c1c(c2c([n....
27 4CL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 3JQC Ki = 3.9 uM JU2 C7 H4 Br N5 O C(#N)c1c2c....
29 3JQD Ki = 0.71 uM DX7 C13 H9 N5 O c1ccc(cc1)....
30 1MXH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1MXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 2BF7 - HBI C9 H13 N5 O3 C[C@@H]([C....
33 5L4N ic50 = 57 uM 6QT C15 H12 O4 c1cc(cc(c1....
34 3H4V Ki = 0.1 uM DVP C21 H24 N8 O3 COC(=O)C1C....
35 1E7W - MTX C20 H22 N8 O5 CN(Cc1cnc2....
36 1E92 - HBI C9 H13 N5 O3 C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 172
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 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
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 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Ligand no: 2; Ligand: 6QT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 6QT 1 1
2 DDC 0.41791 0.961538
3 DFL 0.402985 0.923077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H4V; Ligand: DVP; 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: 3h4v.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3H4V; Ligand: NAP; 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: 3h4v.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3H4V; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3h4v.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3H4V; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3h4v.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3H4V; Ligand: DVP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3h4v.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3H4V; Ligand: DVP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3h4v.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3H4V; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3h4v.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3H4V; Ligand: DVP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3h4v.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3H4V; Ligand: DVP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3h4v.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3H4V; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3h4v.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3H4V; Ligand: DVP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3h4v.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3H4V; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3h4v.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 3H4V; Ligand: DVP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 3h4v.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 3H4V; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 3h4v.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 3H4V; Ligand: DVP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 3h4v.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 3H4V; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 3h4v.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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