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: 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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