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 4 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 (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 2VQQ ic50 = 367 nM TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
7 2VQJ - TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
8 2VQO ic50 = 317 nM TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 5EFN - ARG GLY 5OL MCM n/a n/a
5 5EEI - SHH C14 H20 N2 O3 c1ccc(cc1)....
6 5EFK - SER ASP ALY MCM n/a n/a
7 5EFJ Ki = 0.35 uM 5OM DPR ALA DAL n/a n/a
8 5EF7 Ki = 1 nM 5OJ C17 H18 N2 O4 c1ccc(cc1)....
9 5G0G ic50 = 5.45 nM TSN C17 H22 N2 O3 C[C@H](C=C....
10 5EEF - TSN C17 H22 N2 O3 C[C@H](C=C....
11 3ZNS Ki = 0.039 uM NU7 C26 H24 F3 N5 O2 S CN1CCC(CC1....
12 3C0Z ic50 = 113 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
13 3C10 ic50 = 0.3 uM TSN C17 H22 N2 O3 C[C@H](C=C....
14 3ZNR Ki = 0.036 uM NU9 C25 H21 F3 N4 O3 S c1ccc(cc1)....
15 2VQM ic50 = 975 nM HA3 C18 H16 N4 O3 S c1ccc(cc1)....
16 2VQQ ic50 = 367 nM TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
17 2VQJ - TFG C19 H16 F3 N3 O3 S c1ccc(cc1)....
18 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: 17
This union binding pocket(no: 1) in the query (biounit: 3znr.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HWK BEZ 0.02189 0.4051 2.08333
2 2YKX AKG 0.02001 0.41052 2.12766
3 4L6H HCS 0.01783 0.40908 2.36407
4 3P13 RIP 0.009976 0.4154 2.77778
5 1B4N GUA 0.02035 0.408 3.5461
6 1T3D CYS 0.01938 0.40589 3.80623
7 3CM2 X23 0.02506 0.40206 4.61538
8 1VBO MAN MAN MAN 0.02194 0.40424 4.69799
9 4LFL TG6 0.01556 0.40257 5.55556
10 5TVM PUT 0.02383 0.40452 5.84615
11 4OWK NGA 0.02028 0.40123 6.52174
12 4AIA ADK 0.0344 0.40458 11.1702
13 4TX6 38B 0.01453 0.404 14.1935
14 3N26 ARG 0.01587 0.40215 15.0407
15 5FUE UV4 0.00000002417 0.64321 17.0213
16 4ZUR 7XA 0.0000000005136 0.67003 27.8592
17 1C3R TSN 0.0000001523 0.55796 30.1333
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