Receptor
PDB id Resolution Class Description Source Keywords
5qin 1.57 Å EC: 2.7.11.30 TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN IN COMPLEX WITH N- {4 METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-B]PYRIDIN-2- YL]PYRIDINY L}ACETAMIDE HOMO SAPIENS KINASE DOMAIN TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX TR
Ref.: DISCOVERY OF 4-AZAINDOLE INHIBITORS OF TGF BETA RI IMMUNO-ONCOLOGY AGENTS. ACS MED CHEM LETT V. 9 1117 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:602;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
GOL A:603;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
J2V A:601;
 Valid;
 none;
 submit data
359.381 C20 H17 N5 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5QIN 1.57 Å EC: 2.7.11.30 TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN IN COMPLEX WITH N- {4 METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-B]PYRIDIN-2- YL]PYRIDINY L}ACETAMIDE HOMO SAPIENS KINASE DOMAIN TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX TR
Ref.: DISCOVERY OF 4-AZAINDOLE INHIBITORS OF TGF BETA RI IMMUNO-ONCOLOGY AGENTS. ACS MED CHEM LETT V. 9 1117 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5QIN - J2V C20 H17 N5 O2 CC(=O)Nc1c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5QIN - J2V C20 H17 N5 O2 CC(=O)Nc1c....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4X2F - 3WJ C13 H11 N5 O c1cc(ccc1N....
2 4X0M - 3WA C7 H6 N4 O c1nc(c2c(n....
3 1RW8 ic50 = 0.175 uM 580 C18 H16 F N3 Cc1cccc(n1....
4 3GXL ic50 = 0.025 uM QIG C21 H16 N6 Cc1cccc(n1....
5 5QIM - J2Y C20 H17 N5 O2 CC(=O)Nc1c....
6 5QTZ ic50 = 0.001 uM QMY C18 H15 F2 N5 Cc1cccc(n1....
7 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
8 1VJY ic50 = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
9 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
10 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
11 5QIK - J2M C19 H16 F N5 O2 CC(=O)Nc1c....
12 5QIL - J2V C20 H17 N5 O2 CC(=O)Nc1c....
13 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
14 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
15 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
16 5QU0 ic50 = 0.0016 uM QMV C18 H12 Cl F N6 O c1cc(c(cc1....
17 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
18 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
19 6B8Y - D0A C17 H10 F4 N6 c1cc(nc(c1....
20 6GI6 ic50 = 0.194 uM EZB C18 H13 N3 O Cc1c(ccc2c....
21 6GIP ic50 = 0.042 uM EUN C19 H15 N3 O Cc1c(ccc2c....
22 6JUX ic50 = 9.4 nM C9U C24 H26 N8 CCn1cc(c(n....
23 6GIN ic50 = 0.032 uM IR2 C27 H22 N4 O2 c1ccc2c(c1....
24 6ACR ic50 = 0.684 uM 9TO C19 H16 N6 O COc1ccc(cc....
25 2QLU - ADE C5 H5 N5 c1[nH]c2c(....
26 5QIN - J2V C20 H17 N5 O2 CC(=O)Nc1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: J2V; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 J2V 1 1
2 J2Y 0.619048 0.958333
Similar Ligands (3D)
Ligand no: 1; Ligand: J2V; Similar ligands found: 7
No: Ligand Similarity coefficient
1 J2M 0.9520
2 D0A 0.9093
3 580 0.8953
4 855 0.8762
5 1QN 0.8741
6 1QG 0.8573
7 1QM 0.8570
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5QIN; Ligand: J2V; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 5qin.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3LXN MI1 30.0633
2 2GU8 796 30.3797
3 3LXK MI1 31.6456
4 6OVA N9G 32.2259
5 2OFV 242 36.1011
6 2HK5 1BM 39.2593
7 3PP0 03Q 40.1899
8 5JGA 6KC 40.6349
9 3IOK 1P6 45.0479
10 3SXS PP2 47.0149
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