Receptor
PDB id Resolution Class Description Source Keywords
1ZXC 2.28 Å EC: 3.4.24.86 CRYSTAL STRUCTURE OF CATALYTIC DOMAIN OF TNF-ALPHA CONVERTING ENZYME (TACE) WITH INHIBITOR HOMO SAPIENS TACE/ADAM-17 TACE-INHIBITOR COMPLEX ZN-ENDOPEPTIDASE HYDROLASE
Ref.: ACETYLENIC TACE INHIBITORS. PART 2: SAR OF SIX-MEMBERED CYCLIC SULFONAMIDE HYDROXAMATES. BIOORG.MED.CHEM.LETT. V. 15 4345 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IH6 A:478;
B:478;
Valid;
Valid;
none;
none;
ic50 = 8 nM
398.497 C17 H22 N2 O5 S2 CC#CC...
ZN A:201;
B:202;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FV5 2.1 Å EC: 3.4.24.86 CRYSTAL STRUCTURE OF TACE IN COMPLEX WITH IK682 HOMO SAPIENS TACE ADAM17 ZN-ENDOPEPTIDASE HYDROLASE
Ref.: IK682, A TIGHT BINDING INHIBITOR OF TACE. ARCH.BIOCHEM.BIOPHYS. V. 451 43 2006
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3E8R - INN C19 H37 N5 O5 CC(C)C[C@H....
2 3EWJ Ki = 143 nM 642 C29 H24 N2 O4 c1ccc(cc1)....
3 2FV5 Ki ~ 0.03 nM 541 C25 H27 N3 O4 Cc1cc(c2cc....
4 1ZXC ic50 = 8 nM IH6 C17 H22 N2 O5 S2 CC#CCOc1cc....
5 3KME Ki = 96 nM Z59 C19 H22 N2 O4 S c1ccc(cc1)....
6 2A8H ic50 = 67 nM 4NH C17 H23 N3 O5 S2 CC1([C@@H]....
7 2FV9 ic50 = 60 nM 002 C23 H35 N3 O6 CC[C@H](C)....
8 3L0T - Z94 C11 H11 N3 O3 CC(=O)Nc1c....
9 3LEA Ki = 0.77 nM Z93 C24 H19 N4 O4 COc1ccc2c(....
10 3LGP Ki = 2 nM 50X C28 H26 Cl F3 N4 O4 S c1ccc2c(c1....
11 2I47 ic50 = 2.2 nM KGY C22 H27 N3 O8 S2 CC#CCOc1cc....
12 3B92 Ki = 10 nM 440 C13 H16 O3 S2 CC#CCOc1cc....
13 3KMC Ki = 400 nM 403 C20 H24 Cl N3 O4 S c1ccc(c(c1....
14 3LE9 Ki = 6 nM 727 C18 H16 N4 O4 COc1ccc2c(....
15 3G42 ic50 = 0.14 uM 792 C22 H22 N2 O5 S CC#CCOc1cc....
16 3EDZ - INN C19 H37 N5 O5 CC(C)C[C@H....
17 2DDF ic50 = 41 nM INN C19 H37 N5 O5 CC(C)C[C@H....
18 2OI0 Ki = 28 nM 283 C14 H17 N O3 S2 CC#CCOc1cc....
19 3L0V Ki = 23 nM 724 C13 H14 N4 O4 C[C@]1(C(=....
20 3O64 Ki = 0.4 nM 786 C24 H30 N6 O6 S2 C[C@H](c1c....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3E8R - INN C19 H37 N5 O5 CC(C)C[C@H....
2 3EWJ Ki = 143 nM 642 C29 H24 N2 O4 c1ccc(cc1)....
3 2FV5 Ki ~ 0.03 nM 541 C25 H27 N3 O4 Cc1cc(c2cc....
4 1ZXC ic50 = 8 nM IH6 C17 H22 N2 O5 S2 CC#CCOc1cc....
5 3KME Ki = 96 nM Z59 C19 H22 N2 O4 S c1ccc(cc1)....
6 2A8H ic50 = 67 nM 4NH C17 H23 N3 O5 S2 CC1([C@@H]....
7 2FV9 ic50 = 60 nM 002 C23 H35 N3 O6 CC[C@H](C)....
8 3L0T - Z94 C11 H11 N3 O3 CC(=O)Nc1c....
9 3LEA Ki = 0.77 nM Z93 C24 H19 N4 O4 COc1ccc2c(....
10 3LGP Ki = 2 nM 50X C28 H26 Cl F3 N4 O4 S c1ccc2c(c1....
11 2I47 ic50 = 2.2 nM KGY C22 H27 N3 O8 S2 CC#CCOc1cc....
12 3B92 Ki = 10 nM 440 C13 H16 O3 S2 CC#CCOc1cc....
13 3KMC Ki = 400 nM 403 C20 H24 Cl N3 O4 S c1ccc(c(c1....
14 3LE9 Ki = 6 nM 727 C18 H16 N4 O4 COc1ccc2c(....
15 3G42 ic50 = 0.14 uM 792 C22 H22 N2 O5 S CC#CCOc1cc....
16 3EDZ - INN C19 H37 N5 O5 CC(C)C[C@H....
17 2DDF ic50 = 41 nM INN C19 H37 N5 O5 CC(C)C[C@H....
18 2OI0 Ki = 28 nM 283 C14 H17 N O3 S2 CC#CCOc1cc....
19 3L0V Ki = 23 nM 724 C13 H14 N4 O4 C[C@]1(C(=....
20 3O64 Ki = 0.4 nM 786 C24 H30 N6 O6 S2 C[C@H](c1c....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3E8R - INN C19 H37 N5 O5 CC(C)C[C@H....
2 3EWJ Ki = 143 nM 642 C29 H24 N2 O4 c1ccc(cc1)....
3 2FV5 Ki ~ 0.03 nM 541 C25 H27 N3 O4 Cc1cc(c2cc....
4 1ZXC ic50 = 8 nM IH6 C17 H22 N2 O5 S2 CC#CCOc1cc....
5 3KME Ki = 96 nM Z59 C19 H22 N2 O4 S c1ccc(cc1)....
6 2A8H ic50 = 67 nM 4NH C17 H23 N3 O5 S2 CC1([C@@H]....
7 2FV9 ic50 = 60 nM 002 C23 H35 N3 O6 CC[C@H](C)....
8 3L0T - Z94 C11 H11 N3 O3 CC(=O)Nc1c....
9 3LEA Ki = 0.77 nM Z93 C24 H19 N4 O4 COc1ccc2c(....
10 3LGP Ki = 2 nM 50X C28 H26 Cl F3 N4 O4 S c1ccc2c(c1....
11 2I47 ic50 = 2.2 nM KGY C22 H27 N3 O8 S2 CC#CCOc1cc....
12 3B92 Ki = 10 nM 440 C13 H16 O3 S2 CC#CCOc1cc....
13 3KMC Ki = 400 nM 403 C20 H24 Cl N3 O4 S c1ccc(c(c1....
14 3LE9 Ki = 6 nM 727 C18 H16 N4 O4 COc1ccc2c(....
15 3G42 ic50 = 0.14 uM 792 C22 H22 N2 O5 S CC#CCOc1cc....
16 3EDZ - INN C19 H37 N5 O5 CC(C)C[C@H....
17 2DDF ic50 = 41 nM INN C19 H37 N5 O5 CC(C)C[C@H....
18 2OI0 Ki = 28 nM 283 C14 H17 N O3 S2 CC#CCOc1cc....
19 3L0V Ki = 23 nM 724 C13 H14 N4 O4 C[C@]1(C(=....
20 3O64 Ki = 0.4 nM 786 C24 H30 N6 O6 S2 C[C@H](c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IH6; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IH6 1 1
2 4NH 0.802632 0.963415
3 283 0.426829 0.639535
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FV5; Ligand: 541; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2fv5.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1YP1 LYS ASN LEU 15.3465
2 3Q2H QHF 37.931
3 4DD8 BAT 42.3077
Pocket No.: 2; Query (leader) PDB : 2FV5; Ligand: 541; 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: 2fv5.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback