Receptor
PDB id Resolution Class Description Source Keywords
6GIP 2.17 Å EC: 2.7.11.30 CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH QUINAZOLINONE BASED ALK2 INHIBITOR WITH A 2, 5-DIMETHYL COR 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
EDO A:506;
A:507;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:502;
A:503;
A:505;
A:504;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
EUN A:501;
 Valid;
 none;
 ic50 = 0.042 uM
301.342 C19 H15 N3 O Cc1c(...
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: EUN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EUN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EUN; Similar ligands found: 68
No: Ligand Similarity coefficient
1 EZB 0.9780
2 26A 0.9084
3 47X 0.9071
4 B2X 0.9034
5 BK4 0.9033
6 5YA 0.8966
7 LM7 0.8958
8 6UI 0.8947
9 4K2 0.8943
10 AUG 0.8934
11 XYP XIM 0.8902
12 TVC 0.8900
13 NQE 0.8886
14 KS5 0.8880
15 IMV 0.8880
16 LI4 0.8878
17 B2L 0.8870
18 BGC GAL 0.8859
19 QRP 0.8853
20 LU2 0.8833
21 AUE 0.8833
22 ZT2 0.8825
23 MXA 0.8806
24 GEN 0.8772
25 BK5 0.8768
26 OJ7 0.8764
27 MGI 0.8750
28 7FZ 0.8741
29 FHI 0.8739
30 TH1 0.8739
31 BGC BGC 0.8738
32 BK2 0.8721
33 IMK 0.8720
34 I0D 0.8715
35 OUA 0.8712
36 MQS 0.8709
37 ERJ 0.8707
38 X29 0.8703
39 NAR 0.8701
40 64I 0.8700
41 6KP 0.8700
42 XYP XYP 0.8700
43 Z15 0.8697
44 Z57 0.8688
45 71Y 0.8680
46 5R9 0.8672
47 Y70 0.8660
48 KUP 0.8654
49 S1C 0.8653
50 L6Y 0.8651
51 GLC GAL 0.8642
52 Q92 0.8641
53 MQU 0.8641
54 DTC 0.8636
55 AGI 0.8633
56 9ME 0.8632
57 GT2 0.8623
58 BK1 0.8622
59 Q27 0.8613
60 8UY 0.8605
61 WCU 0.8595
62 XYS XYS 0.8593
63 V50 0.8578
64 3RP 0.8564
65 TOP 0.8547
66 CIW 0.8540
67 KLT 0.8537
68 XIL 0.8530
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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