Receptor
PDB id Resolution Class Description Source Keywords
3Q2H 2.33 Å EC: 3.4.24.- ADAMTS1 IN COMPLEX WITH N-HYDROXYFORMAMIDE INHIBITORS OF ADA HOMO SAPIENS ADAMTS1 ZN-METALLOPROTEASE DISINTEGRIN METALLOPROTEINASE THROMBOSPONDIN MOTIFS HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: THE DESIGN AND SYNTHESIS OF NOVEL N-HYDROXYFORMAMID INHIBITORS OF ADAM-TS4 FOR THE TREATMENT OF OSTEOAR BIOORG.MED.CHEM.LETT. V. 21 1376 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:501;
A:502;
A:602;
B:605;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
MG A:610;
A:621;
B:616;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
NA A:701;
A:703;
B:702;
B:704;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
22.99 Na [Na+]
NI A:503;
A:504;
A:601;
A:607;
A:609;
A:611;
A:612;
A:613;
A:615;
B:604;
B:606;
B:617;
B:618;
B:619;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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;
none;
none;
none;
none;
none;
none;
 submit data
58.693 Ni [Ni+2...
QHF A:1;
B:2;
 Valid;
Valid;
 none;
none;
 ic50 = 0.69 nM
511.61 C23 H34 F N5 O5 S Cc1c(...
ZN A:401;
B:402;
 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
3Q2H 2.33 Å EC: 3.4.24.- ADAMTS1 IN COMPLEX WITH N-HYDROXYFORMAMIDE INHIBITORS OF ADA HOMO SAPIENS ADAMTS1 ZN-METALLOPROTEASE DISINTEGRIN METALLOPROTEINASE THROMBOSPONDIN MOTIFS HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: THE DESIGN AND SYNTHESIS OF NOVEL N-HYDROXYFORMAMID INHIBITORS OF ADAM-TS4 FOR THE TREATMENT OF OSTEOAR BIOORG.MED.CHEM.LETT. V. 21 1376 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3Q2H ic50 = 0.69 nM QHF C23 H34 F N5 O5 S Cc1c(c(on1....
2 2JIH - 097 C15 H29 N3 O5 CC(C)C[C@H....
3 3Q2G ic50 = 3.5 nM QGF C23 H29 Cl2 F N4 O5 S C[C@@H](C[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3Q2H ic50 = 0.69 nM QHF C23 H34 F N5 O5 S Cc1c(c(on1....
2 2JIH - 097 C15 H29 N3 O5 CC(C)C[C@H....
3 3Q2G ic50 = 3.5 nM QGF C23 H29 Cl2 F N4 O5 S C[C@@H](C[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKE ic50 = 8 nM 3PU C16 H11 Cl N4 O4 S c1cc2c(cc1....
2 4WK7 ic50 = 74 nM 3PQ C13 H14 Cl N3 O4 C[C@]1(C(=....
3 4WKI ic50 = 5 nM 3PW C17 H14 Cl N5 O4 Cn1ccnc1[C....
4 3HY9 ic50 = 17 nM 098 C24 H29 N3 O5 c1ccc2c(c1....
5 3HYG ic50 = 93 nM 099 C20 H22 N2 O5 c1ccc2c(c1....
6 3B8Z ic50 = 0.29 uM 294 C19 H18 F3 N O6 S c1cc(ccc1C....
7 3HY7 ic50 = 106 nM 097 C15 H29 N3 O5 CC(C)C[C@H....
8 3LJT ic50 = 129 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
9 3Q2H ic50 = 0.69 nM QHF C23 H34 F N5 O5 S Cc1c(c(on1....
10 2JIH - 097 C15 H29 N3 O5 CC(C)C[C@H....
11 3Q2G ic50 = 3.5 nM QGF C23 H29 Cl2 F N4 O5 S C[C@@H](C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QHF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 QHF 1 1
2 QGF 0.504673 0.898876
Similar Ligands (3D)
Ligand no: 1; Ligand: QHF; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3Q2H; Ligand: QHF; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3q2h.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2FV5 541 37.931
2 2FV5 541 37.931
3 1BKC INN 39.0625
Pocket No.: 2; Query (leader) PDB : 3Q2H; Ligand: QHF; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 3q2h.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2FV5 541 37.931
2 1BKC INN 39.0625
3 1BKC INN 39.0625
4 1BKC INN 39.0625
5 4AIG FLX 48.7562
6 1KUK PCA LYS TRP 49.7537
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