Receptor
PDB id Resolution Class Description Source Keywords
4OBP 2.27 Å EC: 2.7.11.1 MAP4K4 IN COMPLEX WITH INHIBITOR (COMPOUND 29), 6-(2-FLUOROP YL)PYRIDO[3,2-D]PYRIMIDIN-4-AMINE HOMO SAPIENS KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF SELECTIVE 4-AMINO-PYRIDOPYRIMIDINE INH OF MAP4K4 USING FRAGMENT-BASED LEAD IDENTIFICATION OPTIMIZATION. J.MED.CHEM. V. 57 3484 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2QU A:403;
Valid;
none;
ic50 = 0.017 uM
241.224 C12 H8 F N5 c1cc(...
MG A:401;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
MES A:402;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4U44 2.43 Å EC: 2.7.11.1 MAP4K4 IN COMPLEX WITH INHIBITOR (COMPOUND 16) HOMO SAPIENS KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED IDENTIFICATION AND OPTIMIZATION OF A POTENT PYRROLO[2,1-F][1,2,4]TRIAZINE MAP4K4 INHIBIT BIOORG.MED.CHEM.LETT. V. 24 4546 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
2 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
3 4OBP ic50 = 0.017 uM 2QU C12 H8 F N5 c1cc(nc2c1....
4 4U44 ic50 = 0.008 uM 3D9 C17 H13 N5 c1ccc(cc1)....
5 4RVT ic50 = 1.9 uM 3XM C17 H19 N O4 CCCCCC(=O)....
6 4OBO ic50 = 0.077 uM 2QV C14 H10 Cl N3 c1cc(cc(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 5AX9 ic50 = 8 nM 4KT C24 H24 N4 O3 COc1ccc(cc....
2 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
3 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
4 4OBP ic50 = 0.017 uM 2QU C12 H8 F N5 c1cc(nc2c1....
5 4U44 ic50 = 0.008 uM 3D9 C17 H13 N5 c1ccc(cc1)....
6 4RVT ic50 = 1.9 uM 3XM C17 H19 N O4 CCCCCC(=O)....
7 4OBO ic50 = 0.077 uM 2QV C14 H10 Cl N3 c1cc(cc(c1....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 families.
1 6NFY Kd = 16 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
2 6CQD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 6CQF ic50 = 0.0045 uM F97 C21 H26 F2 N8 CC(C)n1c2c....
4 4APP Ki = 0.064 uM N53 C33 H36 N6 O3 CC1(c2c(c(....
5 5VEE ic50 = 779 nM 981 C25 H23 Cl2 F N6 O CCN1c2c(cn....
6 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
7 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
8 4QMP ic50 = 0.014 uM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
9 4U8Z - 3FE C17 H15 N5 O c1cc(cc(c1....
10 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
11 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
12 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
13 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
14 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
15 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
16 1U5R - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 5DH3 ic50 = 38.1 nM 5BS C17 H16 N6 O3 S2 CN1c2ccsc2....
18 4O0R Ki = 0.036 uM X4Z C25 H28 N8 O S Cc1nc2ccsc....
19 3FY0 ic50 = 1090 nM DW1 C23 H13 N3 O4 Ru C1=CC(C=C1....
20 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
21 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
22 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
23 4OBP ic50 = 0.017 uM 2QU C12 H8 F N5 c1cc(nc2c1....
24 3DV3 - MEK C18 H18 F3 I N2 O5 c1cc(c(cc1....
25 3EQD - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
26 5DBX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
27 4USF - 6UI C19 H15 N3 O COc1ccc2cc....
28 2J51 - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2QU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2QU 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4U44; Ligand: 3D9; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 4u44.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6HMR GE5 23.5669
2 6HMR GE5 23.5669
3 1XJD STU 31.0241
4 3EKK GS2 33.5505
5 2XMY CDK 33.8926
6 4EWH T77 36.7273
7 4EWH T77 36.7273
8 5JGA 6KC 37.3494
Pocket No.: 2; Query (leader) PDB : 4U44; Ligand: 3D9; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 4u44.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6HMR GE5 23.5669
2 4IDT T28 29.2169
3 4IDT T28 29.2169
4 1XJD STU 31.0241
5 4BCN T9N 33.6667
6 2XMY CDK 33.8926
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