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Receptor
PDB id Resolution Class Description Source Keywords
3LDQ 1.9 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF HSC70/BAG1 IN COMPLEX WITH SMALL MOLECU INHIBITOR HOMO SAPIENS GRP78 HSP70 HSC70 CHAPERONE HEAT SHOCK PROTEIN FOLDINGBINDING ADENOSINE NUCLEOSIDE NUCLEOTIDE-BINDING STRESS SMALL MOLECULE INHIBITOR SELECTIVITY PHOSPHOPROTEIN APOPNUCLEUS
Ref.: ADENOSINE-DERIVED INHIBITORS OF 78 KDA GLUCOSE REGU PROTEIN (GRP78) ATPASE: INSIGHTS INTO ISOFORM SELEC J.MED.CHEM. V. 54 4034 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3P1 A:401;
Valid;
none;
Kd = 2.41 uM
423.425 C20 H21 N7 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LDQ 1.9 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF HSC70/BAG1 IN COMPLEX WITH SMALL MOLECU INHIBITOR HOMO SAPIENS GRP78 HSP70 HSC70 CHAPERONE HEAT SHOCK PROTEIN FOLDINGBINDING ADENOSINE NUCLEOSIDE NUCLEOTIDE-BINDING STRESS SMALL MOLECULE INHIBITOR SELECTIVITY PHOSPHOPROTEIN APOPNUCLEUS
Ref.: ADENOSINE-DERIVED INHIBITORS OF 78 KDA GLUCOSE REGU PROTEIN (GRP78) ATPASE: INSIGHTS INTO ISOFORM SELEC J.MED.CHEM. V. 54 4034 2011
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 5AQP - 1LQ C8 H7 N3 c1ccc2c(c1....
2 5AQO - CWS C9 H9 N3 Cc1ccc2c(c....
3 3FZL - 3FD C25 H23 Cl2 N7 O4 c1cc(ccc1C....
4 5AQV - KC7 C21 H23 N3 O4 c1ccc(cc1)....
5 3FZH - 3BH C10 H14 N6 O4 c1nc(c2c(n....
6 3FZK - 3BK C17 H18 Cl2 N6 O4 c1cc(c(cc1....
7 3FZF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5AQN - JG8 C10 H6 N2 O2 c1ccc2c(c1....
9 5AQT - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
10 5AQF - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 3FZM - 3GO C28 H26 N8 O4 c1cc2cc(cc....
12 5AQI - ADE C5 H5 N5 c1[nH]c2c(....
13 5AQS - 1SQ C9 H8 N2 c1ccc2c(c1....
14 5AQH - ZVO C8 H8 N6 CN1c2c3c(c....
15 5AQK - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 5AQG - ZJB C13 H16 N6 O4 CN1c2c3c(c....
17 5AQR - N8Y C9 H9 N3 O COc1ccc2c(....
18 3M3Z Kd = 12.36 uM 3F5 C13 H19 N7 O5 CNc1nc2c(n....
19 5AQU - UX0 C15 H19 N3 O4 COc1cccc2c....
20 3LDQ Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
21 5AQJ - Q88 C5 H6 N6 c1nc(c2c(n....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 5AQP - 1LQ C8 H7 N3 c1ccc2c(c1....
2 5AQO - CWS C9 H9 N3 Cc1ccc2c(c....
3 3FZL - 3FD C25 H23 Cl2 N7 O4 c1cc(ccc1C....
4 5AQV - KC7 C21 H23 N3 O4 c1ccc(cc1)....
5 3FZH - 3BH C10 H14 N6 O4 c1nc(c2c(n....
6 3FZK - 3BK C17 H18 Cl2 N6 O4 c1cc(c(cc1....
7 3FZF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5AQN - JG8 C10 H6 N2 O2 c1ccc2c(c1....
9 5AQT - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
10 5AQF - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 3FZM - 3GO C28 H26 N8 O4 c1cc2cc(cc....
12 5AQI - ADE C5 H5 N5 c1[nH]c2c(....
13 5AQS - 1SQ C9 H8 N2 c1ccc2c(c1....
14 5AQH - ZVO C8 H8 N6 CN1c2c3c(c....
15 5AQK - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 5AQG - ZJB C13 H16 N6 O4 CN1c2c3c(c....
17 5AQR - N8Y C9 H9 N3 O COc1ccc2c(....
18 3M3Z Kd = 12.36 uM 3F5 C13 H19 N7 O5 CNc1nc2c(n....
19 5AQU - UX0 C15 H19 N3 O4 COc1cccc2c....
20 3LDQ Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
21 5AQJ - Q88 C5 H6 N6 c1nc(c2c(n....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 5AQP - 1LQ C8 H7 N3 c1ccc2c(c1....
2 5AQO - CWS C9 H9 N3 Cc1ccc2c(c....
3 3FZL - 3FD C25 H23 Cl2 N7 O4 c1cc(ccc1C....
4 5AQV - KC7 C21 H23 N3 O4 c1ccc(cc1)....
5 3FZH - 3BH C10 H14 N6 O4 c1nc(c2c(n....
6 3FZK - 3BK C17 H18 Cl2 N6 O4 c1cc(c(cc1....
7 3FZF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5AQN - JG8 C10 H6 N2 O2 c1ccc2c(c1....
9 5AQT - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
10 5AQF - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 3FZM - 3GO C28 H26 N8 O4 c1cc2cc(cc....
12 5AQI - ADE C5 H5 N5 c1[nH]c2c(....
13 5AQS - 1SQ C9 H8 N2 c1ccc2c(c1....
14 5AQH - ZVO C8 H8 N6 CN1c2c3c(c....
15 5AQK - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 5AQG - ZJB C13 H16 N6 O4 CN1c2c3c(c....
17 5AQR - N8Y C9 H9 N3 O COc1ccc2c(....
18 3M3Z Kd = 12.36 uM 3F5 C13 H19 N7 O5 CNc1nc2c(n....
19 5AQU - UX0 C15 H19 N3 O4 COc1cccc2c....
20 3LDQ Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
21 5AQJ - Q88 C5 H6 N6 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3P1; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 3P1 1 1
2 3BK 0.568421 0.929577
3 GB8 0.564356 0.985075
4 TI8 0.464286 0.822785
5 3FD 0.46087 0.866667
6 3GO 0.45082 0.915493
7 3BH 0.44186 0.955224
8 3F5 0.44 0.863014
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LDQ; Ligand: 3P1; Similar sites found with APoc: 143
This union binding pocket(no: 1) in the query (biounit: 3ldq.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2W41 ADP 2.3622
2 5AAV GW5 2.77778
3 3LM9 ADP 2.98013
4 3LM9 FRU 2.98013
5 1H0A I3P 3.16456
6 2E2P ADP 3.34448
7 3GDN FAD 3.50877
8 3GDN HBX 3.50877
9 4YDU ADP 4.21941
10 2GN3 MAN 4.38596
11 2GND MAN 4.38596
12 2GNM MAN 4.38596
13 3TTC ADP 4.38596
14 2GN3 MMA 4.38596
15 2Y6Q I7T 4.38596
16 2Y6Q FAD 4.38596
17 4MO4 ACP 4.38596
18 3KIF GDL 4.71698
19 3E1T FAD 4.98688
20 4JLV ADP 5.20446
21 2OCI TYC 5.26316
22 6B3V ANP 5.26316
23 6B3V 7DQ 5.26316
24 3II1 BGC 5.26316
25 2XMY CDK 5.26316
26 1CZA G6P 5.26316
27 5YRG BGC GLC 5.6338
28 5YRJ BGC GLC 5.6338
29 3WQT ANP 6.14035
30 4BR5 ANP 6.14035
31 4G86 BNT 6.14035
32 5A1S FLC 6.14035
33 3AAQ ARU 6.14035
34 4YNU FAD 6.14035
35 4YNU LGC 6.14035
36 4EHU ANP 6.88406
37 5OSW DIU 7.01754
38 5JIC ADP 7.01754
39 2OEM 1AE 7.01754
40 4IV9 TSR 7.01754
41 2X7I CIT 7.01754
42 5JIC N7E 7.01754
43 1NVM NAD 7.05128
44 2BQP GLC 7.26496
45 6FBA D48 7.44986
46 5EOU ATP 7.89474
47 5HTX ADP 7.89474
48 3VET TOY 7.89474
49 3VET CP 7.89474
50 3VET ADP 7.89474
51 4ZLU 4PW 8.77193
52 4ZLU ADP 8.77193
53 2YFB SIN 8.77193
54 1OFS SUC 9.09091
55 2D0O ADP 9.64912
56 5LY3 ADP 9.64912
57 4DHY GLC 9.64912
58 5ZI9 FLC 9.64912
59 3QVP FAD 9.64912
60 3I6I NDP 9.64912
61 3KO0 TFP 9.90099
62 3RV5 DXC 10.1124
63 5YEE ATP 10.5263
64 2FF6 ATP 10.5263
65 4B1W ATP 10.5263
66 5YPU ATP 10.5263
67 5ZZA ATP 10.5263
68 2FXU ATP 10.5263
69 2FF3 ATP 10.5263
70 4PL8 ATP 10.5263
71 2V51 ATP 10.5263
72 3MN9 ATP 10.5263
73 4B1V ATP 10.5263
74 4B1V LAB 10.5263
75 2PAV ATP 10.5263
76 4B1X ATP 10.5263
77 1KXP ATP 10.5263
78 3MN6 ATP 10.5263
79 3MN7 ATP 10.5263
80 3U4L ATP 10.5263
81 4RW3 PLM 10.5263
82 4RW3 SHV 10.5263
83 5YEE LAB 10.5263
84 1WS5 MMA 10.5263
85 1UGY GLA BGC 10.5263
86 1KUJ MMA 10.5263
87 1WS4 AMG 10.5263
88 3CIP ATP 10.9375
89 4CBX ATP 11.0236
90 4CBU ATP 11.0236
91 5ZZB ATP 11.0294
92 1YAG ATP 11.2
93 4A62 ANP 11.4035
94 2ZGY GDP 11.4035
95 3WMX THR 11.4035
96 5X20 AOT 11.4035
97 3VGL ANP 11.5265
98 2YCH ATP 11.6711
99 4EFH ADP 12.1212
100 1FDJ 13P 12.2807
101 4KTP BGC 12.2807
102 5XH2 NPO 12.2807
103 2Q97 ATP 13.1579
104 4H03 LAR 13.1579
105 4H03 ATP 13.1579
106 4PL7 ATP 13.1579
107 5LJW ANP 13.8329
108 4BGB ADP 14.0351
109 5HV7 RBL 14.0351
110 5C2N NAG 14.5833
111 4A2B AGS 14.9123
112 4A2A ATP 14.9123
113 3WXL ADP 14.9123
114 1NXJ TLA 14.9123
115 3U9Z ADP 15.5172
116 1LTT GAL BGC 15.534
117 2A3Z ATP 15.7895
118 2A42 ATP 15.7895
119 2A40 ATP 15.7895
120 2D1K ATP 15.7895
121 1Z4O GL1 15.7895
122 1T0S BML 16.2791
123 4PKG ATP 18.4211
124 5ODQ 9SB 18.4211
125 1SQK ADP 20
126 2UYT LRH 20.1754
127 2UYT ADP 20.1754
128 4WBD CIT 20.1754
129 3KIH GDL 20.6186
130 2PBD ATP 20.9302
131 3MN5 ATP 21.0526
132 2IVN ANP 21.0526
133 5LXT GTP 21.0526
134 4YRD 3IT 22.807
135 6ACS CIT 23.6842
136 3ZIA ADP 26.9841
137 3SJH ATP 27.7778
138 3SJH LAR 27.7778
139 2GMV PEP 29.8246
140 4CZG ADP 31.3218
141 4CZG QH3 31.3218
142 4Z94 ATP 38.5965
143 4PKI ATP 45.614
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