Receptor
PDB id Resolution Class Description Source Keywords
3FZH 2 Å NON-ENZYME: FOLDING 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 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 22 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 18 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 13 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: 3BH; Similar ligands found: 19
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 XYA 0.46875 0.953125
7 ADN 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 M8M 0.425 0.731707
15 3F5 0.425 0.873239
16 GB8 0.422222 0.969697
17 C8M 0.419753 0.776316
18 5CI 0.404762 0.815789
19 TBN 0.402985 0.9375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LDQ; Ligand: 3P1; Similar sites found: 86
This union binding pocket(no: 1) in the query (biounit: 3ldq.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2W41 ADP 0.001289 0.40421 2.3622
2 3LM9 ADP 0.002517 0.43799 2.98013
3 1H0A I3P 0.02788 0.40246 3.16456
4 3GDN HBX 0.0158 0.4157 3.50877
5 3GDN FAD 0.01145 0.4157 3.50877
6 4YDU ADP 0.00006541 0.46922 4.21941
7 2GN3 MAN 0.01144 0.41815 4.38596
8 2GND MAN 0.01491 0.4153 4.38596
9 4MO4 ACP 0.009409 0.40677 4.38596
10 2GN3 MMA 0.01742 0.40332 4.38596
11 2Y6Q FAD 0.01438 0.40097 4.38596
12 2Y6Q I7T 0.02786 0.40097 4.38596
13 2OCI TYC 0.007882 0.43094 5.26316
14 2XMY CDK 0.03492 0.40512 5.26316
15 1KEW NAD 0.02774 0.40405 5.54017
16 3WQT ANP 0.000000361 0.58296 6.14035
17 3AAQ ARU 0.008292 0.41623 6.14035
18 4EHU ANP 0.00002981 0.5059 6.88406
19 2X7I CIT 0.01229 0.40934 7.01754
20 1VPD TLA 0.04023 0.40035 7.69231
21 5EOU ATP 0.0000003083 0.5715 7.89474
22 3ZEU AGS 0.00008362 0.48237 7.89474
23 3ZEU ADP 0.0002027 0.45874 7.89474
24 5HTX ADP 0.001589 0.45248 7.89474
25 5LY3 ADP 0.00001868 0.51322 9.64912
26 2D0O ADP 0.000003527 0.50824 9.64912
27 3QVP FAD 0.01952 0.40578 9.64912
28 3KO0 TFP 0.01633 0.41736 9.90099
29 2FF6 ATP 0.0000001084 0.60217 10.5263
30 1T44 ATP 0.0000001309 0.5987 10.5263
31 2FF3 ATP 0.0000001619 0.59481 10.5263
32 4PL8 ATP 0.0000001639 0.59459 10.5263
33 3MN9 ATP 0.0000001927 0.59161 10.5263
34 2V52 ATP 0.0000002525 0.58957 10.5263
35 1KXP ATP 0.0000002372 0.58779 10.5263
36 2V51 ATP 0.0000001936 0.57883 10.5263
37 3MN6 ATP 0.0000002362 0.57526 10.5263
38 4B1X ATP 0.0000002442 0.57468 10.5263
39 3MN7 ATP 0.0000001633 0.56944 10.5263
40 4B1W ATP 0.0000001784 0.56806 10.5263
41 3U4L ATP 0.0000004349 0.56483 10.5263
42 4B1V ATP 0.0000005652 0.4943 10.5263
43 2PAV ATP 0.0000004764 0.49018 10.5263
44 4B1V LAB 0.0000006993 0.4771 10.5263
45 4RW3 PLM 0.00868 0.43717 10.5263
46 4RW3 SHV 0.004138 0.42835 10.5263
47 4B1X LAB 0.01132 0.41538 10.5263
48 1UGY GLA BGC 0.01285 0.40294 10.5263
49 3CIP ATP 0.000007777 0.40247 10.9375
50 4CBX ATP 0.0000001208 0.60018 11.0236
51 4CBU ATP 0.0000002614 0.54114 11.0236
52 1YAG ATP 0.0000004348 0.58489 11.2
53 2ZGY GDP 0.00006581 0.4896 11.4035
54 4A62 ANP 0.00002397 0.48698 11.4035
55 3WMX THR 0.03366 0.41305 11.4035
56 3VGL ANP 0.008913 0.40433 11.5265
57 2YCH ATP 0.0000001194 0.57645 11.6711
58 4EFH ADP 0.0000003907 0.56085 12.1212
59 2Q97 ATP 0.0000001503 0.602 13.1579
60 4H03 ATP 0.0000006367 0.47854 13.1579
61 4H03 LAR 0.0000007041 0.47064 13.1579
62 4PL7 ATP 0.002698 0.42498 13.1579
63 5LJW ANP 0.00000002627 0.59839 13.8329
64 4BGB ADP 0.001584 0.45254 14.0351
65 5C2N NAG 0.02102 0.4073 14.5833
66 4A2B AGS 0.00001706 0.51173 14.9123
67 4A2A ATP 0.00003521 0.49598 14.9123
68 3WXL ADP 0.02915 0.40677 14.9123
69 3U9Z ADP 0.000000584 0.55434 15.5172
70 2A3Z ATP 0.0000002193 0.58923 15.7895
71 2A42 ATP 0.0000002247 0.58879 15.7895
72 2A40 ATP 0.000000239 0.58766 15.7895
73 2D1K ATP 0.0000003236 0.58209 15.7895
74 4PKG ATP 0.0000001691 0.59401 18.4211
75 1SQK ADP 0.00000144 0.5755 20
76 2PBD ATP 0.0000001722 0.59367 20.9302
77 3MN5 ATP 0.0000002542 0.58944 21.0526
78 2IVN ANP 0.0000144 0.47374 21.0526
79 4B1Y ATP 0.0000002139 0.59544 21.875
80 4YRD 3IT 0.03112 0.40861 22.807
81 3SJH ATP 0.0000002748 0.588 27.7778
82 3SJH LAR 0.0000007278 0.58676 27.7778
83 4CZG QH3 0.0000003224 0.6142 31.3218
84 4CZG ADP 0.0000002935 0.6142 31.3218
85 4Z94 ATP 0.0000002347 0.60298 38.5965
86 4PKI ATP 0.0000001406 0.5974 45.614
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