Receptor
PDB id Resolution Class Description Source Keywords
4QMU 1.55 Å EC: 2.-.-.- MST3 IN COMPLEX WITH JNJ-7706621, 4-({5-AMINO-1-[(2,6-DIFLUO CARBONYL]-1H-1,2,4-TRIAZOL-3-YL}AMINO)BENZENESULFONAMIDE HOMO SAPIENS PROTEIN KINASE MST3 STK24 STERILE 20-LIKE KINASE ATP-BINNUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINE-TRANSFTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF DIVERSE SMALL-MOLECULE INHIBITORS OF M STERILE20-LIKE KINASE 3 (MST3). CHEMMEDCHEM V. 11 1137 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SKE A:401;
Valid;
none;
ic50 = 1.3 uM
394.356 C15 H12 F2 N6 O3 S c1cc(...
MG A:402;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
DMS A:403;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QMN 2.09 Å EC: 2.-.-.- MST3 IN COMPLEX WITH BOSUTINIB HOMO SAPIENS PROTEIN KINASE MST3 STK24 STERILE 20-LIKE KINASE ATP-BINNUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINE-TRANSFTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF DIVERSE SMALL-MOLECULE INHIBITORS OF M STERILE20-LIKE KINASE 3 (MST3). CHEMMEDCHEM V. 11 1137 2016
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 307 families.
1 4QMP ic50 = 0.014 uM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
2 4U8Z - 3FE C17 H15 N5 O c1cc(cc(c1....
3 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
4 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
5 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
6 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
7 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
8 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
9 4QNA ic50 = 0.023 uM X11 C9 H9 N5 O c1ccc(c(c1....
10 4QMO ic50 = 0.019 uM 34L C13 H8 N4 O S c1cc2c(c3c....
11 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
12 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
15 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
16 4QMY ic50 = 0.004 uM STU C28 H26 N4 O3 C[C@@]12[C....
17 3A7J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 4W8D - 3JA C14 H16 N6 O Cn1cc(cn1)....
19 4QMN ic50 = 0.003 uM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
20 4QMS ic50 = 7.4 uM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
21 4QMV ic50 = 0.023 uM 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
22 3A7I - ADE C5 H5 N5 c1[nH]c2c(....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 275 families.
1 4QMP ic50 = 0.014 uM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
2 4U8Z - 3FE C17 H15 N5 O c1cc(cc(c1....
3 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
4 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
5 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
6 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
7 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
8 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
9 4QNA ic50 = 0.023 uM X11 C9 H9 N5 O c1ccc(c(c1....
10 4QMO ic50 = 0.019 uM 34L C13 H8 N4 O S c1cc2c(c3c....
11 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
12 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
15 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
16 4QMY ic50 = 0.004 uM STU C28 H26 N4 O3 C[C@@]12[C....
17 3A7J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 4W8D - 3JA C14 H16 N6 O Cn1cc(cn1)....
19 4QMN ic50 = 0.003 uM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
20 4QMS ic50 = 7.4 uM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
21 4QMV ic50 = 0.023 uM 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
22 3A7I - ADE C5 H5 N5 c1[nH]c2c(....
23 3GGF - GVD C22 H19 N7 c1ccc2c(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: SKE; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SKE 1 1
2 DKI 0.6 0.9
3 NKY 0.43956 0.679487
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QMN; Ligand: DB8; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4qmn.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 6AC9 ANP 18.9189
2 6FYV 3NG 29.6774
3 1O9U ADZ 38.8889
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