Receptor
PDB id Resolution Class Description Source Keywords
6RFI 2.31 Å EC: 2.7.11.1 IRAK4 IN COMPLEX WITH INHIBITOR HOMO SAPIENS IRAK4 KINASE INHIBITOR CANCER SIGNALING PROTEIN
Ref.: DISCOVERY OF A SERIES OF 5-AZAQUINAZOLINES AS ORALL EFFICACIOUS IRAK4 INHIBITORS TARGETING MYD88L265PMU DIFFUSE LARGE B CELL LYMPHOMA. J.MED.CHEM. V. 62 9918 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:501;
A:501;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
K1H A:502;
B:502;
 Valid;
Valid;
 none;
none;
 ic50 = 0.037 uM
394.47 C21 H26 N6 O2 COC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UIU 2.02 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF IRAK4 IN COMPLEX WITH COMPOUND 30 HOMO SAPIENS TRANSFERASE IRAK4 KINASE
Ref.: DISCOVERY OF CLINICAL CANDIDATE 1-{[(2S,3S,4S) -3-ETHYL-4-FLUORO-5-OXOPYRROLIDIN-2-YL]METHOXY}-7-M QUINOLINE-6-CARBOXAMIDE (PF-06650833), A POTENT, SE INHIBITOR OF INTERLEUKIN-1 RECEPTOR ASSOCIATED KINA (IRAK4), BY FRAGMENT-BASED DRUG DESIGN. J. MED.
Members (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 5T1T ic50 = 58 nM 76P C16 H20 N4 O3 CN(C)C1CCC....
2 5T1S ic50 = 84 nM 76Q C27 H29 N3 O Cc1cc(cc(c....
3 6THZ ic50 = 0.003 uM NB5 C26 H28 F N9 O Cc1ncc(cn1....
4 6O95 Ki = 5.1 nM LSV C21 H23 N5 O4 C[C@@]1(Cc....
5 2NRU - T12 C22 H24 N4 O6 CC(C)(C)C(....
6 4YO6 - 4GD C17 H14 N6 O Cc1cc(n(n1....
7 5K7G ic50 = 0.002 uM 6R0 C25 H36 N6 O2 CN1[C@@H]2....
8 6F3I - CKN C22 H33 N7 O2 C[C@H](CC(....
9 6TI8 ic50 = 0.013 uM NBW C23 H30 N8 O2 CC1(CC1)Oc....
10 6EG9 ic50 = 66.9 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
11 6THX ic50 = 0.002 uM N9Z C17 H18 N8 CC1(CC1)Nc....
12 5K72 ic50 = 0.006 uM 6QY C19 H29 N5 O CN(C)C1CCC....
13 5W85 ic50 = 10 nM 9YS C23 H23 N5 O2 S CNC(=O)c1c....
14 6THW ic50 = 0.003 uM NBK C25 H28 F N9 O Cc1ncc(cn1....
15 6O94 Ki = 7.4 nM LRS C25 H30 N8 O3 Cn1c2cc(c(....
16 6O8U Ki = 5.3 nM LS7 C21 H23 N5 O3 CC1(Cc2cc(....
17 7C2V ic50 = 31.7 nM FJ0 C24 H25 N7 O5 Cc1cc(ccn1....
18 2OID - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 5K7I ic50 = 0.002 uM 6QZ C25 H36 N6 O2 CN1[C@H]2C....
20 4ZTN ic50 = 19 nM 4S3 C20 H24 N6 O2 S c1ccc2c(c1....
21 6MOM ic50 = 0.8 nM JX4 C21 H23 N7 O Cn1cc(cn1)....
22 6EGE - DL1 C20 H21 N5 O3 COc1cc(ccc....
23 2NRY - STU C28 H26 N4 O3 C[C@@]12[C....
24 6F3D - CJT C21 H32 N6 O CN(C)C1CCC....
25 6VQL ic50 = 2.4 nM R7S C21 H24 F N5 O2 S CC(C)([C@@....
26 4ZTL ic50 = 1.2 uM 4S1 C20 H25 N5 O3 S CCCNc1ncc(....
27 4Y73 ic50 = 0.3 nM XPY C18 H21 F3 N8 O Cn1cc(c(n1....
28 6LXY ic50 = 3.4 nM EXF C20 H25 F2 N7 O2 CC(C)Nc1cc....
29 5K75 ic50 = 0.14 uM 6QX C17 H24 N4 S CN(C)C1CCC....
30 2OIC ic50 = 4 nM STU C28 H26 N4 O3 C[C@@]12[C....
31 5UIS ic50 = 146 nM 8C1 C18 H23 N3 O3 CC(C)Oc1cc....
32 5UIT ic50 = 4.6 nM 8CD C18 H21 N3 O4 CC(C)Oc1cc....
33 6RFI ic50 = 0.037 uM K1H C21 H26 N6 O2 COC(=O)N1C....
34 6EGD - J87 C20 H20 N4 O3 S COc1cc(ccc....
35 5UIU ic50 = 0.2 nM 8CG C18 H20 F N3 O4 CC[C@H]1[C....
70% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 5T1T ic50 = 58 nM 76P C16 H20 N4 O3 CN(C)C1CCC....
2 5T1S ic50 = 84 nM 76Q C27 H29 N3 O Cc1cc(cc(c....
3 6THZ ic50 = 0.003 uM NB5 C26 H28 F N9 O Cc1ncc(cn1....
4 6O95 Ki = 5.1 nM LSV C21 H23 N5 O4 C[C@@]1(Cc....
5 2NRU - T12 C22 H24 N4 O6 CC(C)(C)C(....
6 4YO6 - 4GD C17 H14 N6 O Cc1cc(n(n1....
7 5K7G ic50 = 0.002 uM 6R0 C25 H36 N6 O2 CN1[C@@H]2....
8 6F3I - CKN C22 H33 N7 O2 C[C@H](CC(....
9 6TI8 ic50 = 0.013 uM NBW C23 H30 N8 O2 CC1(CC1)Oc....
10 6EG9 ic50 = 66.9 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
11 6THX ic50 = 0.002 uM N9Z C17 H18 N8 CC1(CC1)Nc....
12 5K72 ic50 = 0.006 uM 6QY C19 H29 N5 O CN(C)C1CCC....
13 5W85 ic50 = 10 nM 9YS C23 H23 N5 O2 S CNC(=O)c1c....
14 6THW ic50 = 0.003 uM NBK C25 H28 F N9 O Cc1ncc(cn1....
15 6O94 Ki = 7.4 nM LRS C25 H30 N8 O3 Cn1c2cc(c(....
16 6O8U Ki = 5.3 nM LS7 C21 H23 N5 O3 CC1(Cc2cc(....
17 7C2V ic50 = 31.7 nM FJ0 C24 H25 N7 O5 Cc1cc(ccn1....
18 2OID - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 5K7I ic50 = 0.002 uM 6QZ C25 H36 N6 O2 CN1[C@H]2C....
20 4ZTN ic50 = 19 nM 4S3 C20 H24 N6 O2 S c1ccc2c(c1....
21 6MOM ic50 = 0.8 nM JX4 C21 H23 N7 O Cn1cc(cn1)....
22 6EGE - DL1 C20 H21 N5 O3 COc1cc(ccc....
23 2NRY - STU C28 H26 N4 O3 C[C@@]12[C....
24 6F3D - CJT C21 H32 N6 O CN(C)C1CCC....
25 6VQL ic50 = 2.4 nM R7S C21 H24 F N5 O2 S CC(C)([C@@....
26 4ZTL ic50 = 1.2 uM 4S1 C20 H25 N5 O3 S CCCNc1ncc(....
27 4Y73 ic50 = 0.3 nM XPY C18 H21 F3 N8 O Cn1cc(c(n1....
28 6LXY ic50 = 3.4 nM EXF C20 H25 F2 N7 O2 CC(C)Nc1cc....
29 5K75 ic50 = 0.14 uM 6QX C17 H24 N4 S CN(C)C1CCC....
30 2OIC ic50 = 4 nM STU C28 H26 N4 O3 C[C@@]12[C....
31 5UIS ic50 = 146 nM 8C1 C18 H23 N3 O3 CC(C)Oc1cc....
32 5UIT ic50 = 4.6 nM 8CD C18 H21 N3 O4 CC(C)Oc1cc....
33 6RFI ic50 = 0.037 uM K1H C21 H26 N6 O2 COC(=O)N1C....
34 6EGD - J87 C20 H20 N4 O3 S COc1cc(ccc....
35 5UIU ic50 = 0.2 nM 8CG C18 H20 F N3 O4 CC[C@H]1[C....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 5T1T ic50 = 58 nM 76P C16 H20 N4 O3 CN(C)C1CCC....
2 5T1S ic50 = 84 nM 76Q C27 H29 N3 O Cc1cc(cc(c....
3 6THZ ic50 = 0.003 uM NB5 C26 H28 F N9 O Cc1ncc(cn1....
4 6O95 Ki = 5.1 nM LSV C21 H23 N5 O4 C[C@@]1(Cc....
5 2NRU - T12 C22 H24 N4 O6 CC(C)(C)C(....
6 4YO6 - 4GD C17 H14 N6 O Cc1cc(n(n1....
7 5K7G ic50 = 0.002 uM 6R0 C25 H36 N6 O2 CN1[C@@H]2....
8 6F3I - CKN C22 H33 N7 O2 C[C@H](CC(....
9 6TI8 ic50 = 0.013 uM NBW C23 H30 N8 O2 CC1(CC1)Oc....
10 6EG9 ic50 = 66.9 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
11 6THX ic50 = 0.002 uM N9Z C17 H18 N8 CC1(CC1)Nc....
12 5K72 ic50 = 0.006 uM 6QY C19 H29 N5 O CN(C)C1CCC....
13 5W85 ic50 = 10 nM 9YS C23 H23 N5 O2 S CNC(=O)c1c....
14 6THW ic50 = 0.003 uM NBK C25 H28 F N9 O Cc1ncc(cn1....
15 6O94 Ki = 7.4 nM LRS C25 H30 N8 O3 Cn1c2cc(c(....
16 6O8U Ki = 5.3 nM LS7 C21 H23 N5 O3 CC1(Cc2cc(....
17 7C2V ic50 = 31.7 nM FJ0 C24 H25 N7 O5 Cc1cc(ccn1....
18 2OID - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 5K7I ic50 = 0.002 uM 6QZ C25 H36 N6 O2 CN1[C@H]2C....
20 4ZTN ic50 = 19 nM 4S3 C20 H24 N6 O2 S c1ccc2c(c1....
21 6MOM ic50 = 0.8 nM JX4 C21 H23 N7 O Cn1cc(cn1)....
22 6EGE - DL1 C20 H21 N5 O3 COc1cc(ccc....
23 2NRY - STU C28 H26 N4 O3 C[C@@]12[C....
24 6F3D - CJT C21 H32 N6 O CN(C)C1CCC....
25 6VQL ic50 = 2.4 nM R7S C21 H24 F N5 O2 S CC(C)([C@@....
26 4ZTL ic50 = 1.2 uM 4S1 C20 H25 N5 O3 S CCCNc1ncc(....
27 4Y73 ic50 = 0.3 nM XPY C18 H21 F3 N8 O Cn1cc(c(n1....
28 6LXY ic50 = 3.4 nM EXF C20 H25 F2 N7 O2 CC(C)Nc1cc....
29 5K75 ic50 = 0.14 uM 6QX C17 H24 N4 S CN(C)C1CCC....
30 2OIC ic50 = 4 nM STU C28 H26 N4 O3 C[C@@]12[C....
31 5UIS ic50 = 146 nM 8C1 C18 H23 N3 O3 CC(C)Oc1cc....
32 5UIT ic50 = 4.6 nM 8CD C18 H21 N3 O4 CC(C)Oc1cc....
33 6RFI ic50 = 0.037 uM K1H C21 H26 N6 O2 COC(=O)N1C....
34 6EGD - J87 C20 H20 N4 O3 S COc1cc(ccc....
35 5UIU ic50 = 0.2 nM 8CG C18 H20 F N3 O4 CC[C@H]1[C....
36 3UIM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
37 5LPB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 6BFN ic50 = 9.3 nM DL1 C20 H21 N5 O3 COc1cc(ccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: K1H; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 K1H 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: K1H; Similar ligands found: 1
No: Ligand Similarity coefficient
1 0N5 0.8629
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UIU; Ligand: 8CG; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5uiu.bio2) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 3H9R TAK 32.5077
2 1JPA ANP 39.9381
Pocket No.: 2; Query (leader) PDB : 5UIU; Ligand: 8CG; Similar sites found with APoc: 31
This union binding pocket(no: 2) in the query (biounit: 5uiu.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 6VVE ADP 2.98013
2 1Q8Y ADP 14.8607
3 6FYV 3NG 15.4799
4 5Y86 HRM 16.3265
5 5LI1 ANP 25
6 6FYL 3NG 26.3158
7 4WB6 ATP 27.8638
8 2B9I ADP 28.483
9 2B9H ADP 28.483
10 5X8I SQZ 28.7926
11 2ZV2 609 29.1946
12 6G33 5ID 29.4118
13 3ALN ANP 29.4118
14 4H3Q ANP 30.031
15 1PHK ATP 30.3406
16 4FL3 ANP 30.3406
17 4UX9 ANP 30.6502
18 4UX9 ANP 30.6502
19 2VN9 GVD 32.2259
20 2VN9 GVD 32.2259
21 1CM8 ANP 32.5077
22 3H9R TAK 32.5077
23 1U5R ATP 34.3653
24 6JUX C9U 35.1171
25 3SLS ANP 35.1974
26 3SRV S19 36.8231
27 3GNI ATP 37.1517
28 5JGA 6KC 39.6285
29 1JPA ANP 39.9381
30 2H8H H8H 42.7245
31 2VZ6 FEF 43.6533
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