Receptor
PDB id Resolution Class Description Source Keywords
6GIN 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH QUINAZOLINONE BASED ALK2 INHIBITOR WITH A 4-MORPHOLINOPHENYA CCESSIBLE GROUP. HOMO SAPIENS KINASE BMP INHIBITOR SIGNALLING SIGNALING PROTEIN
Ref.: NOVEL QUINAZOLINONE INHIBITORS OF ALK2 FLIP BETWEEN ALTERNATE BINDING MODES: STRUCTURE-ACTIVITY RELATIO STRUCTURAL CHARACTERIZATION, KINASE PROFILING, AND PROOF OF CONCEPT. J. MED. CHEM. V. 61 7261 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:503;
A:502;
A:503;
B:504;
B:502;
A:504;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
EDO A:506;
A:507;
A:505;
B:505;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
IR2 B:501;
A:501;
Valid;
Valid;
none;
none;
ic50 = 0.032 uM
434.489 C27 H22 N4 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GIN 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH QUINAZOLINONE BASED ALK2 INHIBITOR WITH A 4-MORPHOLINOPHENYA CCESSIBLE GROUP. HOMO SAPIENS KINASE BMP INHIBITOR SIGNALLING SIGNALING PROTEIN
Ref.: NOVEL QUINAZOLINONE INHIBITORS OF ALK2 FLIP BETWEEN ALTERNATE BINDING MODES: STRUCTURE-ACTIVITY RELATIO STRUCTURAL CHARACTERIZATION, KINASE PROFILING, AND PROOF OF CONCEPT. J. MED. CHEM. V. 61 7261 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 6GI6 Kd = 0.194 uM EZB C18 H13 N3 O Cc1c(ccc2c....
2 6GIP ic50 = 0.042 uM EUN C19 H15 N3 O Cc1c(ccc2c....
3 6GIN ic50 = 0.032 uM IR2 C27 H22 N4 O2 c1ccc2c(c1....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
7 1VJY Ki = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
8 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
9 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
10 5QIK - J2M C19 H16 F N5 O2 CC(=O)Nc1c....
11 5QIL - J2V C20 H17 N5 O2 CC(=O)Nc1c....
12 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
13 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
14 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
15 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
16 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
17 6B8Y - D0A C17 H10 F4 N6 c1cc(nc(c1....
18 6GI6 Kd = 0.194 uM EZB C18 H13 N3 O Cc1c(ccc2c....
19 6GIP ic50 = 0.042 uM EUN C19 H15 N3 O Cc1c(ccc2c....
20 6GIN ic50 = 0.032 uM IR2 C27 H22 N4 O2 c1ccc2c(c1....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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 2WOT ic50 = 44 nM ZZG C26 H26 N4 O4 Cc1cc(c(nc....
7 1VJY Ki = 0.023 uM 460 C17 H15 N5 Cc1cccc(n1....
8 4X2K - 3WO C13 H11 N5 O c1cc(cc(c1....
9 4X2G - 3WK C13 H11 N5 O c1cc(ccc1N....
10 5QIK - J2M C19 H16 F N5 O2 CC(=O)Nc1c....
11 5QIL - J2V C20 H17 N5 O2 CC(=O)Nc1c....
12 4X2J - 3WN C13 H11 N5 O c1cc(cc(c1....
13 2WOU ic50 = 72 nM ZZF C18 H18 N4 O3 S Cc1ccc(c(n....
14 3HMM ic50 = 0.025 uM 855 C19 H15 N5 Cc1cccc(n1....
15 3TZM - 085 C22 H16 N4 O3 c1ccnc(c1)....
16 1PY5 ic50 = 51 nM PY1 C17 H12 N4 c1ccc2c(c1....
17 6B8Y - D0A C17 H10 F4 N6 c1cc(nc(c1....
18 6GI6 Kd = 0.194 uM EZB C18 H13 N3 O Cc1c(ccc2c....
19 6GIP ic50 = 0.042 uM EUN C19 H15 N3 O Cc1c(ccc2c....
20 6GIN ic50 = 0.032 uM IR2 C27 H22 N4 O2 c1ccc2c(c1....
21 2QLU - ADE C5 H5 N5 c1[nH]c2c(....
22 5QIN - J2V C20 H17 N5 O2 CC(=O)Nc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IR2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IR2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GIN; Ligand: IR2; Similar sites found with APoc: 18
This union binding pocket(no: 1) in the query (biounit: 6gin.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5VC5 96M 3.11419
2 5VCV 1N1 15.9468
3 2XK9 XK9 29.2359
4 5HCY 60D 29.9003
5 3E8N ATP 30.5648
6 3E8N VRA 30.5648
7 6GU6 1QK 31.5615
8 5HQ0 LZ9 31.5615
9 3PP0 03Q 31.8937
10 1V0O INR 32.6389
11 3SLS ANP 32.8904
12 3VRY B43 33.5548
13 6CQF F97 36.3636
14 5FBN 5WF 37.2694
15 2HK5 1BM 37.7778
16 4E93 GUI 41.196
17 2H8H H8H 43.8538
18 5XVG 8FX 45.0512
Pocket No.: 2; Query (leader) PDB : 6GIN; Ligand: IR2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6gin.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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