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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 301 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....
4 6ACR ic50 = 0.684 uM 9TO C19 H16 N6 O COc1ccc(cc....
70% Homology Family (21)
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....
21 6ACR ic50 = 0.684 uM 9TO C19 H16 N6 O COc1ccc(cc....
50% Homology Family (23)
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 6ACR ic50 = 0.684 uM 9TO C19 H16 N6 O COc1ccc(cc....
22 2QLU - ADE C5 H5 N5 c1[nH]c2c(....
23 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: 21
This union binding pocket(no: 1) in the query (biounit: 6gin.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5VC5 96M 3.11419
2 2XK9 XK9 29.2359
3 5HCY 60D 29.9003
4 1UNH IXM 30.4795
5 3E8N ATP 30.5648
6 3E8N VRA 30.5648
7 3E8N ATP 30.5648
8 3E8N VRA 30.5648
9 6GU6 1QK 31.5615
10 3PP0 03Q 31.8937
11 3SLS ANP 32.8904
12 3VRY B43 33.5548
13 3VRY B43 33.5548
14 5UIU 8CG 34.8837
15 6CQF F97 36.3636
16 5FBN 5WF 37.2694
17 5FBN 5WF 37.2694
18 2HK5 1BM 37.7778
19 2H8H H8H 43.8538
20 5XVG 8FX 45.0512
21 2OFV 242 46.5704
Pocket No.: 2; Query (leader) PDB : 6GIN; Ligand: IR2; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 6gin.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5VC5 96M 3.11419
2 2XK9 XK9 29.2359
3 5HCY 60D 29.9003
4 3PP0 03Q 31.8937
5 4F4P 0SB 32.967
6 3VRY B43 33.5548
7 3VRY B43 33.5548
8 5UIU 8CG 34.8837
9 2HK5 1BM 37.7778
10 2H8H H8H 43.8538
11 5XVG 8FX 45.0512
12 5JGA 6KC 45.1827
13 5NKB 8ZT 45.5149
14 3G5D 1N1 45.8042
15 2XVD AS6 46.1794
16 2OFV 242 46.5704
17 5H2U 1N1 47.5655
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