Receptor
PDB id Resolution Class Description Source Keywords
5FWJ 2.1 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF HUMAN JARID1C IN COMPLEX WITH KDM5-C49 HOMO SAPIENS OXIDOREDUCTASE LYSINE-SPECIFIC LYSINE-SPECIFIC DEMETHYLASE
Ref.: STRUCTURAL ANALYSIS OF HUMAN KDM5B GUIDES HISTONE DEMETHYLASE INHIBITOR DEVELOPMENT. NAT.CHEM.BIOL. V. 12 539 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MMK B:1775;
A:1775;
Valid;
Valid;
none;
none;
Ki = 0.0061 uM
306.36 C15 H22 N4 O3 CCN(/...
MN A:1772;
B:1772;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
MG A:1773;
A:805;
B:1774;
A:1774;
B:1773;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
ZN A:1770;
B:1770;
A:1771;
B:1771;
Invalid;
Invalid;
Invalid;
Invalid;
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
5FWJ 2.1 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF HUMAN JARID1C IN COMPLEX WITH KDM5-C49 HOMO SAPIENS OXIDOREDUCTASE LYSINE-SPECIFIC LYSINE-SPECIFIC DEMETHYLASE
Ref.: STRUCTURAL ANALYSIS OF HUMAN KDM5B GUIDES HISTONE DEMETHYLASE INHIBITOR DEVELOPMENT. NAT.CHEM.BIOL. V. 12 539 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 33 families.
1 5FWJ Ki = 0.0061 uM MMK C15 H22 N4 O3 CCN(/C=C/N....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 6H51 Ki = 0.016 uM FQK C20 H24 N6 O c1cnc(c2c1....
2 6H4Z Ki = 0.002 uM FQ5 C23 H23 Cl N6 O c1cc(cc(c1....
3 5A3N ic50 = 19 nM LQT C15 H25 N5 O2 CCN(CCN(C)....
4 6H52 ic50 = 0.068 uM FQN C20 H24 N6 O c1cnc(c2c1....
5 5A3W Ki = 0.39 uM PD2 C7 H5 N O4 c1cnc(cc1C....
6 6H50 ic50 = 0.156 uM FO2 C16 H18 N6 O CN1CCC(CC1....
7 5FPL - MN QAY n/a n/a
8 5FPU Ki = 0.14 uM K0I C22 H23 N5 O2 c1ccc2c(c1....
9 5FUP - AKG C5 H6 O5 C(CC(=O)O)....
10 5FV3 Ki = 6.32 uM OGA C4 H5 N O5 C(C(=O)O)N....
11 5A1F Ki = 6.32 uM OGA C4 H5 N O5 C(C(=O)O)N....
12 5FUN Ki = 0.01 uM GZA C17 H13 N5 O2 c1ccc(cc1)....
13 5A3T Ki = 0.001 uM MMK C15 H22 N4 O3 CCN(/C=C/N....
14 5FWJ Ki = 0.0061 uM MMK C15 H22 N4 O3 CCN(/C=C/N....
50% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 6H51 Ki = 0.016 uM FQK C20 H24 N6 O c1cnc(c2c1....
2 6H4Z Ki = 0.002 uM FQ5 C23 H23 Cl N6 O c1cc(cc(c1....
3 5A3N ic50 = 19 nM LQT C15 H25 N5 O2 CCN(CCN(C)....
4 6H52 ic50 = 0.068 uM FQN C20 H24 N6 O c1cnc(c2c1....
5 5A3W Ki = 0.39 uM PD2 C7 H5 N O4 c1cnc(cc1C....
6 6H50 ic50 = 0.156 uM FO2 C16 H18 N6 O CN1CCC(CC1....
7 5FPL - MN QAY n/a n/a
8 5FPU Ki = 0.14 uM K0I C22 H23 N5 O2 c1ccc2c(c1....
9 5FUP - AKG C5 H6 O5 C(CC(=O)O)....
10 5FV3 Ki = 6.32 uM OGA C4 H5 N O5 C(C(=O)O)N....
11 5A1F Ki = 6.32 uM OGA C4 H5 N O5 C(C(=O)O)N....
12 5FUN Ki = 0.01 uM GZA C17 H13 N5 O2 c1ccc(cc1)....
13 5A3T Ki = 0.001 uM MMK C15 H22 N4 O3 CCN(/C=C/N....
14 5FWJ Ki = 0.0061 uM MMK C15 H22 N4 O3 CCN(/C=C/N....
15 5IVE Kd = 0.027 uM 6E8 C11 H12 N4 O CC1=C(C(=O....
16 6DQA - H6V C22 H25 N3 O3 S c1cc(cc(c1....
17 6BGX Kd = 0.47 uM DKV C22 H21 Cl F2 N2 O3 c1ccc(c(c1....
18 6BGV Kd = 0.18 uM DQG C22 H24 Cl N3 O3 c1ccc(c(c1....
19 5IVY Kd = 0.36 uM 6EO C14 H11 Cl N2 O3 c1cc(ccc1C....
20 6DQ5 Kd = 6 uM H6G C20 H24 N6 O3 C=CC(=O)N1....
21 6DQ8 Kd = 0.26 uM H6S C22 H23 Cl N2 O3 S CN1CCC[C@H....
22 5IWF - LQT C15 H25 N5 O2 CCN(CCN(C)....
23 5IVC Kd = 1.2 uM 6E7 C20 H17 N3 O3 c1ccc(cc1)....
24 6BH2 Kd = 2.4 uM 90V C15 H22 N4 O2 CC(C)c1cc(....
25 5IVV Kd = 0.45 uM 6EN C14 H12 N4 O2 Cn1cc(c2c1....
26 5ISL Kd = 0.052 uM MMK C15 H22 N4 O3 CCN(/C=C/N....
27 6BH5 Kd = 0.25 uM DNY C23 H26 Cl N3 O3 c1ccc(c(c1....
28 5E6H Kd = 79 uM AKG C5 H6 O5 C(CC(=O)O)....
29 6BGU Kd = 0.53 uM DKP C18 H17 Cl N2 O3 CCCO[C@H](....
30 6DQ6 Kd = 9 uM H6J C19 H24 N6 O4 S C=CS(=O)(=....
31 6BH1 Kd = 0.06 uM DQG C22 H24 Cl N3 O3 c1ccc(c(c1....
32 6DQ4 Kd = 12 uM K0I C22 H23 N5 O2 c1ccc2c(c1....
33 5IW0 Kd = 0.06 uM 6EP C17 H14 Cl N3 O3 Cc1cc(ccc1....
34 6BGY Kd = 0.15 uM DLJ C22 H24 Cl N3 O3 CN1CCC[C@@....
35 5IVJ Kd = 0.046 uM 6ED C20 H20 F3 N5 O2 c1cc2c(cc1....
36 6BH4 - DQS C17 H20 N6 O CC(C)C1=C(....
37 5IVB - AKG C5 H6 O5 C(CC(=O)O)....
38 5IVF - 6EB C15 H14 F3 N5 O2 Cn1cc(nc1)....
39 6BH0 Kd = 0.22 uM DO1 C22 H24 Cl N3 O3 c1ccc(c(c1....
40 6BGZ Kd = 0.41 uM DNV C21 H19 Cl N4 O3 Cn1ccnc1CC....
41 6BH3 - DQJ C15 H22 N4 O2 CC(C)c1cc(....
42 6BGW Kd = 0.21 uM DKS C22 H22 Cl F2 N3 O3 c1ccc(c(c1....
43 4IGQ - OGA C4 H5 N O5 C(C(=O)O)N....
44 4IGO - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MMK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MMK 1 1
2 LQT 0.466667 0.796296
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FWJ; Ligand: MMK; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5fwj.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6H4R FQB 44.7222
2 6H4R FQB 44.7222
3 6H4R FQB 44.7222
Pocket No.: 2; Query (leader) PDB : 5FWJ; Ligand: MMK; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 5fwj.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6H4R FQB 44.7222
2 6H4R FQB 44.7222
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