Receptor
PDB id Resolution Class Description Source Keywords
6GIN 2.2 Å EC: 2.7.11.30 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
6JUX 1.75 Å EC: 2.7.11.30 CRYSTAL STRUCTURE OF HUMAN ALK2 KINASE DOMAIN WITH R206H MUT COMPLEX WITH RK-71807 HOMO SAPIENS KINASE SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF ACTIVIN RECEPTOR-LIKE KINASE 2 INHIBITION BY BIS-HETEROARYL PYRAZOLE-BASED INHIBIT THE TREATMENT OF FIBRODYSPLASIA OSSIFICANS PROGRESS IDENTIFIED BY THE INTEGRATION OF LIGAND-BASED AND STRUCTURE-BASED DRUG DESIGN APPROACHES. ACS O
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6GI6 ic50 = 0.194 uM EZB C18 H13 N3 O Cc1c(ccc2c....
2 6GIP ic50 = 0.042 uM EUN C19 H15 N3 O Cc1c(ccc2c....
3 6JUX ic50 = 9.4 nM C9U C24 H26 N8 CCn1cc(c(n....
4 6GIN ic50 = 0.032 uM IR2 C27 H22 N4 O2 c1ccc2c(c1....
5 6ACR ic50 = 0.684 uM 9TO C19 H16 N6 O COc1ccc(cc....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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....
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: IR2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IR2 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IR2; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6JUX; Ligand: C9U; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 6jux.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5VC5 96M 3.11419
2 2XK9 XK9 29.4314
3 6LUB EUX 30.4348
4 4F4P 0SB 32.967
5 3VRY B43 33.7793
6 3VRY B43 33.7793
7 5UIU 8CG 35.1171
8 6X3N 5WE 36.5314
9 6X3N ULV 36.5314
10 2HK5 1BM 37.7778
11 2H8H H8H 42.4749
12 3IOK 1P6 42.8094
13 4P5Z Q7M 45.485
14 2BDJ HET 45.5197
15 5NKB 8ZT 45.8194
16 2XVD AS6 46.4883
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