Receptor
PDB id Resolution Class Description Source Keywords
6hu1 2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI HDAC8 COMPLEXED WIT BENZOHYDROXAMATE INHIBITOR 10 SCHISTOSOMA MANSONI EPIGENETICS HISTONE DEACETYLASE HDAC8 SELECTIVE INHIBITORPATHOGEN HYDROLASE
Ref.: CHARACTERIZATION OF HISTONE DEACETYLASE 8 (HDAC8) S INHIBITION REVEALS SPECIFIC ACTIVE SITE STRUCTURAL FUNCTIONAL DETERMINANTS. J. MED. CHEM. V. 61 10000 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMF B:510;
B:508;
A:506;
A:510;
C:507;
C:509;
B:507;
D:507;
D:508;
D:512;
B:509;
A:511;
C:506;
A:508;
C:510;
C:505;
D:509;
D:506;
D:511;
A:505;
B:505;
B:512;
D:505;
B:511;
C:508;
B:506;
A:509;
D:510;
A:507;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
73.094 C3 H7 N O CN(C)...
GOL D:514;
C:513;
A:512;
C:511;
D:513;
C:512;
B:513;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
GT2 D:504;
A:504;
B:504;
C:504;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 ic50 = 191 nM
359.592 C14 H9 Cl3 N2 O3 c1cc(...
ZN C:501;
A:501;
D:501;
B:501;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
K C:503;
D:503;
C:502;
B:503;
A:502;
A:503;
D:502;
B:502;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GXA 2.1 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI HDAC8 COMPLEXED WIT HYDROXAMATE 2 SCHISTOSOMA MANSONI EPIGENETICS HISTONE DEACETYLASE HDAC8 SELECTIVE INHIBITORPATHOGEN HYDROLASE
Ref.: SYNTHESIS, CRYSTALLIZATION STUDIES, AND IN VITRO CHARACTERIZATION OF CINNAMIC ACID DERIVATIVES AS SM INHIBITORS FOR THE TREATMENT OF SCHISTOSOMIASIS. CHEMMEDCHEM V. 13 1517 2018
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 6HQY Kd = 367 nM GKW C17 H16 N2 O3 COc1ccc(cc....
3 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
4 6HU2 ic50 = 1260 nM T34 C15 H16 N2 O2 Cc1ccc(cc1....
5 6HU0 ic50 = 122 nM T86 C15 H12 Cl2 N2 O4 COc1ccc(cc....
6 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
7 6HTG ic50 = 67 nM T61 C14 H11 Cl N2 O3 c1ccc(cc1)....
8 6GX3 ic50 = 250 nM FF2 C9 H6 Cl N O2 S c1cc2c(cc(....
9 6GXU ic50 = 180 nM FG8 C15 H12 Cl N O2 S c1ccc(c(c1....
10 6HTI ic50 = 97 nM GQW C16 H11 Cl N2 O3 S c1cc2ccsc2....
11 6HSG - GM5 C16 H14 N4 O2 S c1ccc(cc1)....
12 6TLD Kd = 4.4 uM NK5 C9 H8 N4 O2 c1ccc(cc1)....
13 6HT8 ic50 = 190 nM GQE C15 H14 N2 O4 COc1ccc(cc....
14 6HU1 ic50 = 191 nM GT2 C14 H9 Cl3 N2 O3 c1cc(c(cc1....
15 6HRQ Kd = 81.7 nM GM5 C16 H14 N4 O2 S c1ccc(cc1)....
16 6HSF - GKW C17 H16 N2 O3 COc1ccc(cc....
17 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
18 6HSZ ic50 = 116 nM GOW C15 H14 N2 O3 Cc1ccc(cc1....
19 6GXW ic50 = 440 nM FGN C16 H13 Cl2 N O3 c1ccc(c(c1....
20 6FU1 ic50 = 4.4 uM E7Q C16 H19 Cl N2 O4 CCCCCC(=O)....
21 6GXA ic50 = 60 nM TB8 C9 H8 Cl N O2 c1ccc(c(c1....
22 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
23 6HSH Kd = 28.4 nM GOK C21 H26 N6 O2 Cn1cc(c2c1....
24 6HU3 ic50 = 504 nM GRZ C15 H10 Cl F N4 O3 c1cc(ccc1O....
25 6HTT ic50 = 220 nM GQZ C14 H12 N2 O3 c1ccc(cc1)....
26 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
27 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
28 6HTZ ic50 = 183 nM GRK C16 H16 N2 O4 COc1ccc(cc....
29 6HTH ic50 = 75 nM GQN C21 H18 N2 O4 COc1ccc(cc....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 6HQY Kd = 367 nM GKW C17 H16 N2 O3 COc1ccc(cc....
3 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
4 6HU2 ic50 = 1260 nM T34 C15 H16 N2 O2 Cc1ccc(cc1....
5 6HU0 ic50 = 122 nM T86 C15 H12 Cl2 N2 O4 COc1ccc(cc....
6 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
7 6HTG ic50 = 67 nM T61 C14 H11 Cl N2 O3 c1ccc(cc1)....
8 6GX3 ic50 = 250 nM FF2 C9 H6 Cl N O2 S c1cc2c(cc(....
9 6GXU ic50 = 180 nM FG8 C15 H12 Cl N O2 S c1ccc(c(c1....
10 6HTI ic50 = 97 nM GQW C16 H11 Cl N2 O3 S c1cc2ccsc2....
11 6HSG - GM5 C16 H14 N4 O2 S c1ccc(cc1)....
12 6TLD Kd = 4.4 uM NK5 C9 H8 N4 O2 c1ccc(cc1)....
13 6HT8 ic50 = 190 nM GQE C15 H14 N2 O4 COc1ccc(cc....
14 6HU1 ic50 = 191 nM GT2 C14 H9 Cl3 N2 O3 c1cc(c(cc1....
15 6HRQ Kd = 81.7 nM GM5 C16 H14 N4 O2 S c1ccc(cc1)....
16 6HSF - GKW C17 H16 N2 O3 COc1ccc(cc....
17 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
18 6HSZ ic50 = 116 nM GOW C15 H14 N2 O3 Cc1ccc(cc1....
19 6GXW ic50 = 440 nM FGN C16 H13 Cl2 N O3 c1ccc(c(c1....
20 6FU1 ic50 = 4.4 uM E7Q C16 H19 Cl N2 O4 CCCCCC(=O)....
21 6GXA ic50 = 60 nM TB8 C9 H8 Cl N O2 c1ccc(c(c1....
22 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
23 6HSH Kd = 28.4 nM GOK C21 H26 N6 O2 Cn1cc(c2c1....
24 6HU3 ic50 = 504 nM GRZ C15 H10 Cl F N4 O3 c1cc(ccc1O....
25 6HTT ic50 = 220 nM GQZ C14 H12 N2 O3 c1ccc(cc1)....
26 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
27 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
28 6HTZ ic50 = 183 nM GRK C16 H16 N2 O4 COc1ccc(cc....
29 6HTH ic50 = 75 nM GQN C21 H18 N2 O4 COc1ccc(cc....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 6HQY Kd = 367 nM GKW C17 H16 N2 O3 COc1ccc(cc....
3 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
4 6HU2 ic50 = 1260 nM T34 C15 H16 N2 O2 Cc1ccc(cc1....
5 6HU0 ic50 = 122 nM T86 C15 H12 Cl2 N2 O4 COc1ccc(cc....
6 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
7 6HTG ic50 = 67 nM T61 C14 H11 Cl N2 O3 c1ccc(cc1)....
8 6GX3 ic50 = 250 nM FF2 C9 H6 Cl N O2 S c1cc2c(cc(....
9 6GXU ic50 = 180 nM FG8 C15 H12 Cl N O2 S c1ccc(c(c1....
10 6HTI ic50 = 97 nM GQW C16 H11 Cl N2 O3 S c1cc2ccsc2....
11 6HSG - GM5 C16 H14 N4 O2 S c1ccc(cc1)....
12 6TLD Kd = 4.4 uM NK5 C9 H8 N4 O2 c1ccc(cc1)....
13 6HT8 ic50 = 190 nM GQE C15 H14 N2 O4 COc1ccc(cc....
14 6HU1 ic50 = 191 nM GT2 C14 H9 Cl3 N2 O3 c1cc(c(cc1....
15 6HRQ Kd = 81.7 nM GM5 C16 H14 N4 O2 S c1ccc(cc1)....
16 6HSF - GKW C17 H16 N2 O3 COc1ccc(cc....
17 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
18 6HSZ ic50 = 116 nM GOW C15 H14 N2 O3 Cc1ccc(cc1....
19 6GXW ic50 = 440 nM FGN C16 H13 Cl2 N O3 c1ccc(c(c1....
20 6FU1 ic50 = 4.4 uM E7Q C16 H19 Cl N2 O4 CCCCCC(=O)....
21 6GXA ic50 = 60 nM TB8 C9 H8 Cl N O2 c1ccc(c(c1....
22 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
23 6HSH Kd = 28.4 nM GOK C21 H26 N6 O2 Cn1cc(c2c1....
24 6HU3 ic50 = 504 nM GRZ C15 H10 Cl F N4 O3 c1cc(ccc1O....
25 6HTT ic50 = 220 nM GQZ C14 H12 N2 O3 c1ccc(cc1)....
26 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
27 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
28 6HTZ ic50 = 183 nM GRK C16 H16 N2 O4 COc1ccc(cc....
29 6HTH ic50 = 75 nM GQN C21 H18 N2 O4 COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GT2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GT2 1 1
2 T86 0.650794 0.833333
3 T61 0.557377 0.975
4 GQW 0.506849 0.851064
Similar Ligands (3D)
Ligand no: 1; Ligand: GT2; Similar ligands found: 36
No: Ligand Similarity coefficient
1 GOW 0.9553
2 UV4 0.9390
3 GQE 0.9375
4 T34 0.9210
5 MT6 0.8982
6 F13 0.8933
7 6FX 0.8902
8 797 0.8873
9 E7E 0.8825
10 SAK 0.8807
11 6QX 0.8805
12 6B5 0.8793
13 LZ7 0.8767
14 DN8 0.8740
15 7SB 0.8732
16 LU2 0.8708
17 GQZ 0.8706
18 NAR 0.8706
19 3Q1 0.8696
20 8DM 0.8656
21 A45 0.8653
22 3TI 0.8630
23 6JP 0.8627
24 GRK 0.8627
25 XZ1 0.8626
26 EUN 0.8623
27 U4J 0.8610
28 TVC 0.8607
29 TVZ 0.8596
30 76P 0.8595
31 DFV 0.8572
32 N4N 0.8562
33 MYC 0.8543
34 HHW 0.8531
35 6XC 0.8524
36 QS4 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GXA; Ligand: TB8; 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: 6gxa.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6GXA; Ligand: TB8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6gxa.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6GXA; Ligand: TB8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6gxa.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6GXA; Ligand: TB8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6gxa.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback