Receptor
PDB id Resolution Class Description Source Keywords
5FP3 2.05 Å EC: 1.14.11.- CELL PENETRANT INHIBITORS OF THE JMJD2 (KDM4) AND JARID1 (KD FAMILIES OF HISTONE LYSINE DEMETHYLASES HOMO SAPIENS OXIDOREDUCTASE INHIBITOR JMJD3 KDM6B JUMONJI
Ref.: CELL PENETRANT INHIBITORS OF THE KDM4 AND KDM5 FAMI HISTONE LYSINE DEMETHYLASES. 1. 3-AMINO-4-PYRIDINE CARBOXYLATE DERIVATIVES. J.MED.CHEM. V. 59 1357 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BCN B:2640;
A:2640;
B:2641;
A:2641;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
163.172 C6 H13 N O4 C(CO)...
3JI B:1;
A:1;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
ic50 = 1.259 uM
301.317 C16 H17 N2 O4 c1ccc...
MG B:2639;
A:2642;
B:2642;
A:2639;
Part of Protein;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
CO A:3000;
B:3000;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
ZN A:2000;
B:2000;
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
5FP3 2.05 Å EC: 1.14.11.- CELL PENETRANT INHIBITORS OF THE JMJD2 (KDM4) AND JARID1 (KD FAMILIES OF HISTONE LYSINE DEMETHYLASES HOMO SAPIENS OXIDOREDUCTASE INHIBITOR JMJD3 KDM6B JUMONJI
Ref.: CELL PENETRANT INHIBITORS OF THE KDM4 AND KDM5 FAMI HISTONE LYSINE DEMETHYLASES. 1. 3-AMINO-4-PYRIDINE CARBOXYLATE DERIVATIVES. J.MED.CHEM. V. 59 1357 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4ASK - K0I C22 H23 N5 O2 c1ccc2c(c1....
2 5FP3 ic50 = 1.259 uM 3JI C16 H17 N2 O4 c1ccc(cc1)....
3 4EYU - OGA C4 H5 N O5 C(C(=O)O)N....
4 2XUE - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4ASK - K0I C22 H23 N5 O2 c1ccc2c(c1....
2 5FP3 ic50 = 1.259 uM 3JI C16 H17 N2 O4 c1ccc(cc1)....
3 4EYU - OGA C4 H5 N O5 C(C(=O)O)N....
4 2XUE - AKG C5 H6 O5 C(CC(=O)O)....
5 6FUK - 8XQ C10 H7 N O3 c1cc2c(ccc....
6 3AVS - OGA C4 H5 N O5 C(C(=O)O)N....
7 6G8F - K0I C22 H23 N5 O2 c1ccc2c(c1....
8 6FUL ic50 = 12 uM PG0 C5 H12 O3 COCCOCCO
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4ASK - K0I C22 H23 N5 O2 c1ccc2c(c1....
2 5FP3 ic50 = 1.259 uM 3JI C16 H17 N2 O4 c1ccc(cc1)....
3 4EYU - OGA C4 H5 N O5 C(C(=O)O)N....
4 2XUE - AKG C5 H6 O5 C(CC(=O)O)....
5 6FUK - 8XQ C10 H7 N O3 c1cc2c(ccc....
6 3AVS - OGA C4 H5 N O5 C(C(=O)O)N....
7 6G8F - K0I C22 H23 N5 O2 c1ccc2c(c1....
8 6FUL ic50 = 12 uM PG0 C5 H12 O3 COCCOCCO
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3JI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3JI 1 1
2 YC8 0.528571 0.754386
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FP3; Ligand: 3JI; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5fp3.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2YBP 2HG 5.77428
Pocket No.: 2; Query (leader) PDB : 5FP3; Ligand: 3JI; 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: 5fp3.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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