Receptor
PDB id Resolution Class Description Source Keywords
3FZH 2 Å EC: 3.6.3.51 CRYSTAL STRUCTURES OF HSC70/BAG1 IN COMPLEX WITH SMALL MOLECULE INHIBITORS HOMO SAPIENS HSP70 HSC70 BAG1 HEAT SHOCK CHAPERONE PROTEIN FOLDING ADENOSINE NUCLEOTIDE NUCLEOTIDE EXCHANGE FACTOR SMALL MOLECULE INHIBITOR ATP-BINDING NUCLEOTIDE-BINDING STRESSRESPONSE APOPTOSIS
Ref.: NOVEL ADENOSINE-DERIVED INHIBITORS OF 70 KDA HEAT SHOCK PROTEIN, DISCOVERED THROUGH STRUCTURE-BASED DESIGN J.MED.CHEM. V. 52 1510 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3BH A:401;
 Valid;
 none;
 submit data
282.256 C10 H14 N6 O4 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LDQ 1.9 Å EC: 3.6.3.51 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 1 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 1 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 1 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 (2D)
Ligand no: 1; Ligand: 3BH; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 3BH 1 1
2 5NB 0.53125 0.898551
3 N8M 0.492754 0.830986
4 3BK 0.469136 0.914286
5 RAB 0.46875 0.953125
6 ADN 0.46875 0.953125
7 XYA 0.46875 0.953125
8 8BR 0.466667 0.802632
9 A8M 0.454545 0.769231
10 Z8B 0.453333 0.789474
11 3P1 0.44186 0.955224
12 O8M 0.43038 0.808219
13 5AQ 0.426966 0.818182
14 3F5 0.425 0.873239
15 M8M 0.425 0.731707
16 GB8 0.422222 0.969697
17 C8M 0.419753 0.776316
18 K38 0.419355 0.898551
19 K3K 0.414894 0.898551
20 K3H 0.410526 0.861111
21 K2W 0.410526 0.849315
22 5CI 0.404762 0.815789
23 TBN 0.402985 0.9375
Similar Ligands (3D)
Ligand no: 1; Ligand: 3BH; Similar ligands found: 186
No: Ligand Similarity coefficient
1 5FD 0.9731
2 9DI 0.9723
3 FMB 0.9701
4 FMC 0.9688
5 5AD 0.9620
6 F01 0.9601
7 NOS 0.9559
8 MDR 0.9556
9 A 0.9555
10 1DA 0.9552
11 AD3 0.9549
12 5N5 0.9543
13 IMG 0.9521
14 GMP 0.9513
15 3D1 0.9511
16 DBM 0.9504
17 FM1 0.9503
18 5ID 0.9499
19 NWW 0.9482
20 MTP 0.9470
21 GNG 0.9458
22 5UD 0.9453
23 A4D 0.9452
24 CFE 0.9450
25 CL9 0.9449
26 2FA 0.9441
27 THM 0.9440
28 5CD 0.9422
29 HPR 0.9414
30 PRH 0.9414
31 UA2 0.9409
32 8HG 0.9408
33 6CR 0.9408
34 MTA 0.9407
35 RPP 0.9406
36 IMH 0.9403
37 4UO 0.9400
38 5F1 0.9386
39 EKH 0.9385
40 6MD 0.9382
41 FTU 0.9382
42 MG7 0.9360
43 CTN 0.9349
44 FM2 0.9344
45 7D7 0.9340
46 0DN 0.9325
47 26A 0.9316
48 TAL 0.9314
49 RFZ 0.9303
50 2FD 0.9297
51 MCY 0.9281
52 DCF 0.9280
53 MTH 0.9270
54 5BT 0.9255
55 3AD 0.9244
56 5I5 0.9237
57 URI 0.9236
58 TMC 0.9227
59 MCF 0.9215
60 CTD 0.9159
61 H7S 0.9157
62 SCT 0.9148
63 MTI 0.9144
64 B86 0.9144
65 ID2 0.9143
66 MTM 0.9141
67 3DT 0.9124
68 38B 0.9121
69 CC5 0.9115
70 DUR 0.9101
71 UUA 0.9058
72 CDY 0.9053
73 I5A 0.9046
74 5MD 0.9045
75 AHU 0.9038
76 TO1 0.9027
77 7CI 0.9006
78 NNR 0.9003
79 LLT 0.8992
80 8DA 0.8988
81 URD 0.8986
82 NEC 0.8986
83 EXX 0.8986
84 DCZ 0.8985
85 ZYW 0.8969
86 TYU 0.8968
87 NEO 0.8957
88 H4B 0.8954
89 GEO 0.8951
90 QQY 0.8946
91 GA2 0.8939
92 HO4 0.8938
93 3L1 0.8917
94 BVD 0.8917
95 QQX 0.8898
96 5AE 0.8896
97 ACK 0.8890
98 AR3 0.8883
99 9UL 0.8871
100 THU 0.8857
101 4AB 0.8836
102 ZAS 0.8827
103 0GA 0.8827
104 0J4 0.8825
105 092 0.8822
106 SGP 0.8822
107 DDU 0.8812
108 5JT 0.8805
109 3RP 0.8802
110 ZEB 0.8801
111 SGV 0.8800
112 AOJ 0.8798
113 H2B 0.8794
114 HBI 0.8794
115 ZIQ 0.8793
116 TRP 0.8792
117 PE2 0.8790
118 XTS 0.8784
119 MEX 0.8782
120 5V7 0.8779
121 ZJB 0.8778
122 5BX 0.8765
123 KP2 0.8764
124 6ZW 0.8757
125 Z15 0.8756
126 AMP 0.8754
127 92O 0.8733
128 ZSP 0.8724
129 RVD 0.8723
130 4OG 0.8717
131 ZYV 0.8714
132 FWD 0.8707
133 BRD 0.8699
134 CC6 0.8699
135 NEU 0.8699
136 7AP 0.8698
137 EXL 0.8697
138 BHS 0.8694
139 ER6 0.8691
140 AGV 0.8690
141 DTR 0.8685
142 BIO 0.8684
143 NWD 0.8679
144 22L 0.8676
145 JMQ 0.8674
146 MBY 0.8668
147 LVY 0.8665
148 2QU 0.8661
149 5E5 0.8658
150 DK4 0.8655
151 AUE 0.8650
152 N5O 0.8644
153 AUG 0.8643
154 FMP 0.8642
155 ITW 0.8641
156 II4 0.8634
157 EV2 0.8633
158 2QV 0.8630
159 89J 0.8628
160 39Z 0.8627
161 VUP 0.8626
162 ACE TRP 0.8623
163 AJ4 0.8621
164 MIL 0.8618
165 Y70 0.8608
166 Z21 0.8608
167 PVQ 0.8607
168 885 0.8603
169 EF2 0.8595
170 IMP 0.8590
171 B52 0.8590
172 PIQ 0.8583
173 4I5 0.8581
174 DTE 0.8580
175 G 0.8569
176 6EL 0.8563
177 X6P 0.8563
178 CPW 0.8560
179 4NR 0.8559
180 MFR 0.8552
181 4GU 0.8547
182 AWE 0.8546
183 B2L 0.8532
184 5GP 0.8521
185 XDL XYP 0.8516
186 B5A 0.8505
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ldq.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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