Receptor
PDB id Resolution Class Description Source Keywords
3ZNR 2.4 Å EC: 3.5.1.98 HDAC7 BOUND WITH INHIBITOR TMP269 HOMO SAPIENS HYDROLASE CLASS IIA HDACS TFMO
Ref.: SELECTIVE CLASS IIA HISTONE DEACETYLASE INHIBITION NON-CHELATING ZINC BINDING GROUP NAT.CHEM.BIOL. V. 9 319 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K C:202;
C:201;
B:202;
B:201;
A:202;
A:201;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
39.098 K [K+]
ZN A:101;
C:102;
A:102;
B:101;
B:102;
C:101;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
NU9 A:1000;
Valid;
none;
Ki = 0.036 uM
514.519 C25 H21 F3 N4 O3 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZNR 2.4 Å EC: 3.5.1.98 HDAC7 BOUND WITH INHIBITOR TMP269 HOMO SAPIENS HYDROLASE CLASS IIA HDACS TFMO
Ref.: SELECTIVE CLASS IIA HISTONE DEACETYLASE INHIBITION NON-CHELATING ZINC BINDING GROUP NAT.CHEM.BIOL. V. 9 319 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ZNS Ki = 0.039 uM NU7 C26 H24 F3 N5 O2 S CN1CCC(CC1....
2 3C0Z ic50 = 113 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
3 3C10 ic50 = 0.3 uM TSN C17 H22 N2 O3 C[C@H](C=C....
4 3ZNR Ki = 0.036 uM NU9 C25 H21 F3 N4 O3 S c1ccc(cc1)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ZNS Ki = 0.039 uM NU7 C26 H24 F3 N5 O2 S CN1CCC(CC1....
2 3C0Z ic50 = 113 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
3 3C10 ic50 = 0.3 uM TSN C17 H22 N2 O3 C[C@H](C=C....
4 3ZNR Ki = 0.036 uM NU9 C25 H21 F3 N4 O3 S c1ccc(cc1)....
5 2VQM ic50 = 975 nM HA3 C18 H16 N4 O3 S c1ccc(cc1)....
6 6FYZ ic50 = 0.036 uM EBE C19 H16 F N3 O2 Cc1ncc(cn1....
7 2VQQ ic50 = 367 nM TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
8 2VQJ - TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
9 2VQO ic50 = 317 nM TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5EEN - 5OG C15 H14 N2 O4 S c1ccc(cc1)....
2 5EFH Ki = 0.8 uM FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
3 5EEK - TSN C17 H22 N2 O3 C[C@H](C=C....
4 6CSQ ic50 = 380 nM F9P C7 H13 N O2 C1CCC(CC1)....
5 5WGK - AGJ C18 H20 N2 O4 c1ccc(cc1)....
6 5EFN - ARG GLY 5OL MCM n/a n/a
7 5EEI - SHH C14 H20 N2 O3 c1ccc(cc1)....
8 6CSS ic50 = 30 nM FBJ C6 H9 N O2 C1CC=C(C1)....
9 6CGP ic50 = 0.058 uM F1Y C17 H18 N4 O2 CCCc1c(n2c....
10 5WGL - AH4 C24 H27 N5 O3 c1ccc(cc1)....
11 6CSP ic50 = 12 nM FBM C7 H11 N O2 C1CCC(=CC1....
12 5WGI - TSN C17 H22 N2 O3 C[C@H](C=C....
13 6DVM ic50 = 3 nM HBJ C26 H28 N4 O4 Cc1ccc(cc1....
14 6CSR ic50 = 115 nM BHO C7 H7 N O2 c1ccc(cc1)....
15 5EFK - SER ASP ALY MCM n/a n/a
16 6DVO ic50 = 60 nM HBV C20 H27 F N2 O2 CN(Cc1ccc(....
17 6DVL ic50 = 11 nM HBG C25 H31 N3 O4 Cc1cc(cc(c....
18 5EFJ Ki = 0.35 uM 5OM DPR ALA DAL n/a n/a
19 6DVN ic50 = 14 nM HB7 C26 H28 N4 O4 CN(C)c1ccc....
20 5EF7 Ki = 1 nM 5OJ C17 H18 N2 O4 c1ccc(cc1)....
21 5WGM - AH7 C17 H18 F2 N4 O2 c1ccc(cc1)....
22 5G0G ic50 = 5.45 nM TSN C17 H22 N2 O3 C[C@H](C=C....
23 5EEF - TSN C17 H22 N2 O3 C[C@H](C=C....
24 3ZNS Ki = 0.039 uM NU7 C26 H24 F3 N5 O2 S CN1CCC(CC1....
25 3C0Z ic50 = 113 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
26 3C10 ic50 = 0.3 uM TSN C17 H22 N2 O3 C[C@H](C=C....
27 3ZNR Ki = 0.036 uM NU9 C25 H21 F3 N4 O3 S c1ccc(cc1)....
28 2VQM ic50 = 975 nM HA3 C18 H16 N4 O3 S c1ccc(cc1)....
29 6FYZ ic50 = 0.036 uM EBE C19 H16 F N3 O2 Cc1ncc(cn1....
30 2VQQ ic50 = 367 nM TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
31 2VQJ - TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
32 2VQO ic50 = 317 nM TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NU9; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NU9 1 1
2 NU7 0.804124 0.821918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZNR; Ligand: NU9; 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: 3znr.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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