Receptor
PDB id Resolution Class Description Source Keywords
6gi6 1.98 Å EC: 2.7.11.30 CRYSTAL STRUCTURE OF THE ACVR1 (ALK2) KINASE IN COMPLEX WITH QUINAZOLINONE BASED ALK2 INHIBITOR WITH A 5-METHYL CORE. 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:513;
A:508;
A:506;
A:509;
A:511;
A:507;
A:515;
A:514;
A:512;
A:510;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
EZB A:501;
 Valid;
 none;
 ic50 = 0.194 uM
287.315 C18 H13 N3 O Cc1c(...
SO4 A:503;
A:502;
A:504;
A:505;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
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: EZB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EZB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EZB; Similar ligands found: 125
No: Ligand Similarity coefficient
1 EUN 0.9780
2 B2X 0.9201
3 TVC 0.9186
4 4K2 0.9166
5 LM7 0.9159
6 ADN 0.9115
7 ZT2 0.9109
8 IMV 0.9089
9 XYP XIM 0.9081
10 KS5 0.9051
11 I0D 0.9033
12 64I 0.9020
13 Q92 0.9015
14 OUA 0.9015
15 ISX 0.8994
16 26A 0.8975
17 5YA 0.8975
18 X29 0.8965
19 FHI 0.8955
20 BGC GAL 0.8954
21 XYP XYP 0.8950
22 WCU 0.8947
23 47X 0.8944
24 NOC 0.8942
25 BGC BGC 0.8942
26 C4F 0.8934
27 7DE 0.8930
28 Z2T 0.8923
29 ARJ 0.8921
30 Q2S 0.8913
31 OJ7 0.8909
32 LI4 0.8902
33 7FZ 0.8900
34 CJZ 0.8884
35 XYP XDN 0.8854
36 MQS 0.8850
37 LU2 0.8840
38 QRP 0.8840
39 XIL 0.8837
40 XDL XYP 0.8837
41 IMK 0.8833
42 6KP 0.8823
43 Q19 0.8818
44 XDN XYP 0.8813
45 Y3J 0.8810
46 7VF 0.8804
47 AJ4 0.8800
48 XYS AZI XYS 0.8794
49 TH1 0.8789
50 AUE 0.8788
51 DK4 0.8787
52 AUG 0.8780
53 GPK 0.8778
54 Z57 0.8776
55 XYS XYS 0.8773
56 GLC GAL 0.8771
57 GLC BGC 0.8770
58 BK2 0.8764
59 6UI 0.8750
60 FLF 0.8747
61 8UY 0.8746
62 Z15 0.8746
63 CMP 0.8743
64 5R9 0.8742
65 GPQ 0.8740
66 WDW 0.8737
67 Q27 0.8735
68 3WJ 0.8730
69 53X 0.8727
70 Y70 0.8724
71 IFM BGC 0.8723
72 Q11 0.8721
73 GN6 0.8721
74 ACK 0.8719
75 KUP 0.8719
76 GPU 0.8718
77 3RP 0.8718
78 QUE 0.8706
79 LOX XYP 0.8705
80 L6Y 0.8703
81 27M 0.8702
82 MTA 0.8696
83 GEN 0.8691
84 D1M 0.8689
85 BK4 0.8686
86 9ME 0.8685
87 2QV 0.8683
88 3JC 0.8680
89 QQX 0.8679
90 P2L 0.8677
91 DH2 0.8675
92 6EL 0.8668
93 MXA 0.8666
94 EF2 0.8665
95 TOP 0.8662
96 B4L 0.8658
97 TGW 0.8658
98 QQY 0.8657
99 5AD 0.8657
100 XYS XYP 0.8653
101 JFS 0.8652
102 L5D 0.8643
103 BK1 0.8643
104 6MD 0.8642
105 TVZ 0.8642
106 CC6 0.8634
107 6J3 0.8634
108 4L6 0.8631
109 U4J 0.8622
110 AGI 0.8620
111 LVY 0.8616
112 3WO 0.8615
113 3WN 0.8615
114 5I5 0.8615
115 4L2 0.8610
116 AJ6 0.8608
117 HH2 0.8603
118 6QT 0.8600
119 CMG 0.8599
120 GLC GLC 0.8578
121 YJX 0.8576
122 XDH 0.8576
123 6GR 0.8572
124 KW7 0.8527
125 5CD 0.8513
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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