-->
Receptor
PDB id Resolution Class Description Source Keywords
3ZNS 2.45 Å EC: 3.5.1.98 HDAC7 BOUND WITH TFMO INHIBITOR TMP942 HOMO SAPIENS HYDROLASE ZBG MBG
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+]
NU7 C:1900;
A:1900;
B:1900;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 0.039 uM
527.561 C26 H24 F3 N5 O2 S CN1CC...
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...
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: NU7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NU7 1 1
2 NU9 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: 41
This union binding pocket(no: 1) in the query (biounit: 3znr.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4UTG ANP 1.15607
2 4AUT FAD 1.18203
3 5TTJ FAD 1.65485
4 5HWK BEZ 2.08333
5 1VAY AZA 2.09059
6 4IPN 1FT 2.12766
7 2YKX AKG 2.12766
8 2BHZ MAL 2.12766
9 5KWW 6YA 2.36407
10 3P13 RIP 2.77778
11 6F92 MVL 2.83688
12 3B8I OXL 3.13589
13 4XDA RIB 3.23625
14 6F90 MVL 3.5461
15 1B4N GUA 3.5461
16 2CFC KPC 3.6
17 1T3D CYS 3.80623
18 3CM2 X23 4.61538
19 1VBO MAN MAN MAN 4.69799
20 1XHL TNE 5.38721
21 4LFL TG6 5.55556
22 5AHO TLA 5.65476
23 5TVM PUT 5.84615
24 4OWK NGA 6.52174
25 1JXN MFU 6.61157
26 5T2Z 017 7.07071
27 5OD2 GLC 9.38865
28 2XZ9 PYR 9.5679
29 5GSN FAD 9.69267
30 5GSN NAP 9.69267
31 6F5U CQN 10
32 3K4Z CBI 10.0346
33 2CE7 ADP 10.1655
34 1ONI BEZ 10.8696
35 4AIA ADK 11.1702
36 4TX6 38B 14.1935
37 3N26 ARG 15.0407
38 6GXA TB8 17.0213
39 1C3R TSN 30.1333
40 5G1C 9RB 38.1081
41 5G10 6DK 43.0079
APoc FAQ
Feedback