Receptor
PDB id Resolution Class Description Source Keywords
3dek 2.4 Å EC: 3.4.22.56 CRYSTAL STRUCTURES OF CASPASE-3 WITH BOUND ISOQUINOLINE-1,3, DERIVATIVE INHIBITORS HOMO SAPIENS CASPASE-3 ISOQUINOLINE-1 3 4-TRIONE DERIVATIVES INACTIVAPROTEIN-INHIBITOR COMPLEX APOPTOSIS CYTOPLASM HYDROLASEPHOSPHOPROTEIN POLYMORPHISM PROTEASE S-NITROSYLATION THPROTEASE ZYMOGEN
Ref.: ISOQUINOLINE-1,3,4-TRIONE DERIVATIVES INACTIVATE CA BY GENERATION OF REACTIVE OXYGEN SPECIES J.BIOL.CHEM. V. 283 30205 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RXD A:300;
 Valid;
 none;
 ic50 = 27 nM
427.383 C21 H18 F N3 O6 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DEK 2.4 Å EC: 3.4.22.56 CRYSTAL STRUCTURES OF CASPASE-3 WITH BOUND ISOQUINOLINE-1,3, DERIVATIVE INHIBITORS HOMO SAPIENS CASPASE-3 ISOQUINOLINE-1 3 4-TRIONE DERIVATIVES INACTIVAPROTEIN-INHIBITOR COMPLEX APOPTOSIS CYTOPLASM HYDROLASEPHOSPHOPROTEIN POLYMORPHISM PROTEASE S-NITROSYLATION THPROTEASE ZYMOGEN
Ref.: ISOQUINOLINE-1,3,4-TRIONE DERIVATIVES INACTIVATE CA BY GENERATION OF REACTIVE OXYGEN SPECIES J.BIOL.CHEM. V. 283 30205 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3PD1 - ACE ASP GLU VAL ASP 0QE n/a n/a
2 2J33 - ACE ASP GLU VAL ASP 0QE n/a n/a
3 3PD0 - ACE ASP GLU VAL ASP 0QE n/a n/a
4 2J30 - ACE ASP GLU VAL ASP 0QE n/a n/a
5 3ITN - ACE ASP GLU VAL ASP 0QE n/a n/a
6 4QTY - ACE ASP GLU VAL ASP 0QE n/a n/a
7 2J32 - ACE ASP GLU VAL ASP 0QE n/a n/a
8 3PCX - ACE ASP GLU VAL ASP 0QE n/a n/a
9 3DEH ic50 = 149 nM RXA C9 H5 N O3 c1ccc2c(c1....
10 2J31 - ACE ASP GLU VAL ASP 0QE n/a n/a
11 3DEK ic50 = 27 nM RXD C21 H18 F N3 O6 c1cc(cc(c1....
70% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5IAR - ACE ASP GLU VAL ASP 0QE DTT n/a n/a
2 4EHF - ACE ASP GLU VAL ASP 0QE n/a n/a
3 4QUL - ACE ASP GLU VAL ASP 0QE n/a n/a
4 5IBR - ACE ASP GLU VAL ASP 0QE n/a n/a
5 4QUB - ACE ASP GLU VAL ASP 0QE n/a n/a
6 4QUA - ACE ASP GLU VAL ASP 0QE n/a n/a
7 4QTX - ACE ASP GLU VAL ASP 0QE n/a n/a
8 5IAS - ACE ASP GLU VAL ASP 0QE n/a n/a
9 4QUJ - ACE ASP GLU VAL ASP 0QE n/a n/a
10 4QU0 - ACE ASP GLU VAL ASP 0QE n/a n/a
11 4EHA - ACE ASP GLU VAL ASP 0QE n/a n/a
12 4QUI - ACE ASP GLU VAL ASP 0QE n/a n/a
13 5IAE - ACE ASP GLU VAL ASP 0QE n/a n/a
14 5I9T - ACE ASP GLU VAL ASP 0QE n/a n/a
15 5IAB - ACE ASP GLU VAL ASP 0QE n/a n/a
16 4QUD - ACE ASP GLU VAL ASP 0QE n/a n/a
17 4QU8 - ACE ASP GLU VAL ASP 0QE n/a n/a
18 4QU5 - ACE ASP GLU VAL ASP 0QE n/a n/a
19 5IAG - ASP ASP ASP MET n/a n/a
20 5IAK - ACE ASP GLU VAL ASP 0QE n/a n/a
21 4EHL - ACE ASP GLU VAL ASP 0QE n/a n/a
22 4QUE - ACE ASP GLU VAL ASP 0QE n/a n/a
23 4EHH - ACE ASP GLU VAL ASP 0QE n/a n/a
24 4EHK - ACE ASP GLU VAL ASP 0QE n/a n/a
25 5I9B - ACE ASP GLU VAL ASP 0QE n/a n/a
26 4EHD - ACE ASP GLU VAL ASP 0QE n/a n/a
27 4EHN - ACE ASP GLU VAL ASP 0QE n/a n/a
28 5IBP - ACE ASP GLU VAL ASP 0QE n/a n/a
29 4QUH - ACE ASP GLU VAL ASP 0QE n/a n/a
30 5IAJ - ACE ASP GLU VAL ASP 0QE n/a n/a
31 4QU9 - ACE ASP GLU VAL ASP 0QE n/a n/a
32 4QUG - ACE ASP GLU VAL ASP 0QE n/a n/a
33 5IBC - ACE ASP GLU VAL ASP 0QE n/a n/a
34 3PD1 - ACE ASP GLU VAL ASP 0QE n/a n/a
35 2J33 - ACE ASP GLU VAL ASP 0QE n/a n/a
36 3PD0 - ACE ASP GLU VAL ASP 0QE n/a n/a
37 2J30 - ACE ASP GLU VAL ASP 0QE n/a n/a
38 3ITN - ACE ASP GLU VAL ASP 0QE n/a n/a
39 4QTY - ACE ASP GLU VAL ASP 0QE n/a n/a
40 2J32 - ACE ASP GLU VAL ASP 0QE n/a n/a
41 3PCX - ACE ASP GLU VAL ASP 0QE n/a n/a
42 3DEH ic50 = 149 nM RXA C9 H5 N O3 c1ccc2c(c1....
43 2J31 - ACE ASP GLU VAL ASP 0QE n/a n/a
44 3DEK ic50 = 27 nM RXD C21 H18 F N3 O6 c1cc(cc(c1....
45 5JFT - ACE ASP GLU VAL ASP 0QE n/a n/a
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 6WI4 - LYS LEU PHE SER PHE GLY GLY n/a n/a
2 5IAR - ACE ASP GLU VAL ASP 0QE DTT n/a n/a
3 4EHF - ACE ASP GLU VAL ASP 0QE n/a n/a
4 4QUL - ACE ASP GLU VAL ASP 0QE n/a n/a
5 5IBR - ACE ASP GLU VAL ASP 0QE n/a n/a
6 4QUB - ACE ASP GLU VAL ASP 0QE n/a n/a
7 4QUA - ACE ASP GLU VAL ASP 0QE n/a n/a
8 4QTX - ACE ASP GLU VAL ASP 0QE n/a n/a
9 5IAS - ACE ASP GLU VAL ASP 0QE n/a n/a
10 4QUJ - ACE ASP GLU VAL ASP 0QE n/a n/a
11 4QU0 - ACE ASP GLU VAL ASP 0QE n/a n/a
12 4EHA - ACE ASP GLU VAL ASP 0QE n/a n/a
13 4QUI - ACE ASP GLU VAL ASP 0QE n/a n/a
14 5IAE - ACE ASP GLU VAL ASP 0QE n/a n/a
15 5I9T - ACE ASP GLU VAL ASP 0QE n/a n/a
16 5IAB - ACE ASP GLU VAL ASP 0QE n/a n/a
17 4QUD - ACE ASP GLU VAL ASP 0QE n/a n/a
18 4QU8 - ACE ASP GLU VAL ASP 0QE n/a n/a
19 4QU5 - ACE ASP GLU VAL ASP 0QE n/a n/a
20 5IAG - ASP ASP ASP MET n/a n/a
21 5IAK - ACE ASP GLU VAL ASP 0QE n/a n/a
22 4EHL - ACE ASP GLU VAL ASP 0QE n/a n/a
23 4QUE - ACE ASP GLU VAL ASP 0QE n/a n/a
24 4EHH - ACE ASP GLU VAL ASP 0QE n/a n/a
25 4EHK - ACE ASP GLU VAL ASP 0QE n/a n/a
26 5I9B - ACE ASP GLU VAL ASP 0QE n/a n/a
27 4EHD - ACE ASP GLU VAL ASP 0QE n/a n/a
28 4EHN - ACE ASP GLU VAL ASP 0QE n/a n/a
29 5IBP - ACE ASP GLU VAL ASP 0QE n/a n/a
30 4QUH - ACE ASP GLU VAL ASP 0QE n/a n/a
31 5IAJ - ACE ASP GLU VAL ASP 0QE n/a n/a
32 4QU9 - ACE ASP GLU VAL ASP 0QE n/a n/a
33 4QUG - ACE ASP GLU VAL ASP 0QE n/a n/a
34 5IBC - ACE ASP GLU VAL ASP 0QE n/a n/a
35 4N6G - 2GQ C13 H14 N2 O c1ccc2c(c1....
36 4NBL Kd = 0.47 uM 2J6 C16 H13 F N4 O c1cc(c(nc1....
37 3S70 - ACE VAL GLU ILE ASA n/a n/a
38 4N7M Kd = 3.4 uM 2GQ C13 H14 N2 O c1ccc2c(c1....
39 4NBN Kd = 44 uM 2J7 C18 H18 N4 O2 c1ccc(c(c1....
40 4HVA Kd = 1.3 uM 4HV C23 H22 N2 O5 COc1ccc(cc....
41 4N7J - 2GQ C13 H14 N2 O c1ccc2c(c1....
42 4N5D Kd = 607 uM 2FQ C9 H10 N4 O Cc1ncc2c(n....
43 4NBK Kd = 136 uM 2J5 C13 H14 N2 O Cc1cccnc1N....
44 3PD1 - ACE ASP GLU VAL ASP 0QE n/a n/a
45 2J33 - ACE ASP GLU VAL ASP 0QE n/a n/a
46 3PD0 - ACE ASP GLU VAL ASP 0QE n/a n/a
47 2J30 - ACE ASP GLU VAL ASP 0QE n/a n/a
48 3ITN - ACE ASP GLU VAL ASP 0QE n/a n/a
49 4QTY - ACE ASP GLU VAL ASP 0QE n/a n/a
50 2J32 - ACE ASP GLU VAL ASP 0QE n/a n/a
51 3PCX - ACE ASP GLU VAL ASP 0QE n/a n/a
52 3DEH ic50 = 149 nM RXA C9 H5 N O3 c1ccc2c(c1....
53 2J31 - ACE ASP GLU VAL ASP 0QE n/a n/a
54 3DEK ic50 = 27 nM RXD C21 H18 F N3 O6 c1cc(cc(c1....
55 5JFT - ACE ASP GLU VAL ASP 0QE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RXD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RXD 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: RXD; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DEK; Ligand: RXD; 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: 3dek.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3DEK; Ligand: RXD; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3dek.bio3) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1SC3 MLI 35.2273
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