Receptor
PDB id Resolution Class Description Source Keywords
6T0Z 1.43 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF YTHDC1 WITH FRAGMENT 23 (ACA_DC1_005) HOMO SAPIENS FRAGMENT COMPLEX YTHDC1 EPITRANSCRIPTOMIC RNA BINDING PR
Ref.: SELECTIVELY DISRUPTING M6A-DEPENDENT PROTEIN-RNA INTERACTIONS WITH FRAGMENTS. ACS CHEM.BIOL. V. 15 618 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:602;
A:602;
B:604;
B:603;
A:605;
A:604;
A:603;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
M75 A:601;
B:601;
 Valid;
Valid;
 none;
none;
 ic50 > 1000 uM
187.22 C6 H9 N3 O2 S c1c(n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RT7 1.73 Å NON-ENZYME: OTHER THE YTH DOMAIN OF YTHDC1 PROTEIN IN COMPLEX WITH GM6ACU OLIGONUCLEOTIDE HOMO SAPIENS PROTEIN-RNA INTERACTION EPITRANSCRIPTOMICS RNA BINDING PRO
Ref.: FLEXIBLE BINDING OF M6A READER PROTEIN YTHDC1 TO IT PREFERRED RNA MOTIF. J CHEM THEORY COMPUT V. 15 7004 2019
Members (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6T07 ic50 > 1000 uM M45 C6 H11 N5 c1nc([nH]n....
2 6SZ1 ic50 > 1000 uM M0W C9 H9 N3 CNc1c2cccc....
3 6T0O - M6N C8 H7 N3 O CC1=Nc2cnc....
4 6SZY ic50 > 1000 uM M5N C11 H16 N2 O CC(C)C1=NC....
5 6SYZ ic50 > 1000 uM M1E C7 H7 N3 S CNc1c2c(cc....
6 6RT5 - G 6MZ C n/a n/a
7 6T01 ic50 = 2057 uM M4B C11 H9 N3 O3 CC1=C(C(=N....
8 6SZ2 - M0Q C9 H9 N3 CNc1ccnc2c....
9 6SZN ic50 > 1000 uM YZM C8 H8 N2 O2 c1ccc(cc1)....
10 6T04 ic50 > 1000 uM M3H C9 H10 N2 c1ccc(cc1)....
11 6SZT ic50 = 1926 uM M4Q C11 H13 N3 O2 S CN(Cc1ccsc....
12 6T05 ic50 > 1000 uM M6H C10 H14 N2 c1ccc(cc1)....
13 6T0C Kd = 22 uM M4E C9 H9 N3 O CNC(=O)c1c....
14 6SZ7 ic50 = 1615 uM M1Q C8 H10 N2 O2 C1CCC2=NC(....
15 6T08 ic50 > 1000 uM M5B C7 H7 N3 O2 S2 c1cc(sc1)S....
16 6SZL ic50 > 1000 uM M3E C10 H8 N2 O2 c1ccc(cc1)....
17 6T11 ic50 = 402 uM O2A C10 H10 N2 O CNC(=O)c1c....
18 6T0Z ic50 > 1000 uM M75 C6 H9 N3 O2 S c1c(nc[nH]....
19 6SZX Kd = 58 uM M4K C15 H17 N3 O2 c1ccc(cc1)....
20 6T02 ic50 > 1000 uM M5E C11 H15 N O c1ccc(cc1)....
21 6RT4 - 6MZ C U n/a n/a
22 6T03 ic50 > 1000 uM MZY C3 H4 N2 S C1=CNC(=S)....
23 6RT7 Kd = 3.7 uM G 6MZ C U n/a n/a
24 6T0A ic50 = 2040 uM M58 C6 H8 N2 S c1cc(cnc1)....
25 6SZR ic50 > 1000 uM M3Z C13 H15 N3 O2 CN(Cc1cccc....
26 6T10 ic50 = 348 uM M6Z C9 H8 I N3 O CNC(=O)c1c....
27 6RT6 Kd = 11.1 uM G G 6MZ C n/a n/a
28 6SZ3 - M1H C10 H14 N2 CNc1ccnc2c....
29 6T0X ic50 > 1000 uM M6W C6 H12 N2 O CNC(=O)[C@....
30 6T06 ic50 = 2010 uM M5H C10 H12 N4 c1ccc2c(c1....
31 6SZ8 ic50 > 1000 uM M1Z C8 H11 N3 O2 C1CCN(C1)C....
32 6T12 ic50 = 825 uM M78 C12 H14 N2 O Cc1c([nH]c....
33 6T0D ic50 = 391 uM M4N C11 H11 N3 O CNC(=O)c1c....
34 6T09 - M4T C7 H8 N2 O CC(=O)Nc1c....
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6T07 ic50 > 1000 uM M45 C6 H11 N5 c1nc([nH]n....
2 6SZ1 ic50 > 1000 uM M0W C9 H9 N3 CNc1c2cccc....
3 6T0O - M6N C8 H7 N3 O CC1=Nc2cnc....
4 6SZY ic50 > 1000 uM M5N C11 H16 N2 O CC(C)C1=NC....
5 6SYZ ic50 > 1000 uM M1E C7 H7 N3 S CNc1c2c(cc....
6 6RT5 - G 6MZ C n/a n/a
7 6T01 ic50 = 2057 uM M4B C11 H9 N3 O3 CC1=C(C(=N....
8 6SZ2 - M0Q C9 H9 N3 CNc1ccnc2c....
9 6SZN ic50 > 1000 uM YZM C8 H8 N2 O2 c1ccc(cc1)....
10 6T04 ic50 > 1000 uM M3H C9 H10 N2 c1ccc(cc1)....
11 6SZT ic50 = 1926 uM M4Q C11 H13 N3 O2 S CN(Cc1ccsc....
12 6T05 ic50 > 1000 uM M6H C10 H14 N2 c1ccc(cc1)....
13 6T0C Kd = 22 uM M4E C9 H9 N3 O CNC(=O)c1c....
14 6SZ7 ic50 = 1615 uM M1Q C8 H10 N2 O2 C1CCC2=NC(....
15 6T08 ic50 > 1000 uM M5B C7 H7 N3 O2 S2 c1cc(sc1)S....
16 6SZL ic50 > 1000 uM M3E C10 H8 N2 O2 c1ccc(cc1)....
17 6T11 ic50 = 402 uM O2A C10 H10 N2 O CNC(=O)c1c....
18 6T0Z ic50 > 1000 uM M75 C6 H9 N3 O2 S c1c(nc[nH]....
19 6SZX Kd = 58 uM M4K C15 H17 N3 O2 c1ccc(cc1)....
20 6T02 ic50 > 1000 uM M5E C11 H15 N O c1ccc(cc1)....
21 6RT4 - 6MZ C U n/a n/a
22 6T03 ic50 > 1000 uM MZY C3 H4 N2 S C1=CNC(=S)....
23 6RT7 Kd = 3.7 uM G 6MZ C U n/a n/a
24 6T0A ic50 = 2040 uM M58 C6 H8 N2 S c1cc(cnc1)....
25 6SZR ic50 > 1000 uM M3Z C13 H15 N3 O2 CN(Cc1cccc....
26 6T10 ic50 = 348 uM M6Z C9 H8 I N3 O CNC(=O)c1c....
27 6RT6 Kd = 11.1 uM G G 6MZ C n/a n/a
28 6SZ3 - M1H C10 H14 N2 CNc1ccnc2c....
29 6T0X ic50 > 1000 uM M6W C6 H12 N2 O CNC(=O)[C@....
30 6T06 ic50 = 2010 uM M5H C10 H12 N4 c1ccc2c(c1....
31 6SZ8 ic50 > 1000 uM M1Z C8 H11 N3 O2 C1CCN(C1)C....
32 6T12 ic50 = 825 uM M78 C12 H14 N2 O Cc1c([nH]c....
33 6T0D ic50 = 391 uM M4N C11 H11 N3 O CNC(=O)c1c....
34 6T09 - M4T C7 H8 N2 O CC(=O)Nc1c....
50% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6T07 ic50 > 1000 uM M45 C6 H11 N5 c1nc([nH]n....
2 6SZ1 ic50 > 1000 uM M0W C9 H9 N3 CNc1c2cccc....
3 6T0O - M6N C8 H7 N3 O CC1=Nc2cnc....
4 6SZY ic50 > 1000 uM M5N C11 H16 N2 O CC(C)C1=NC....
5 6SYZ ic50 > 1000 uM M1E C7 H7 N3 S CNc1c2c(cc....
6 6RT5 - G 6MZ C n/a n/a
7 6T01 ic50 = 2057 uM M4B C11 H9 N3 O3 CC1=C(C(=N....
8 6SZ2 - M0Q C9 H9 N3 CNc1ccnc2c....
9 6SZN ic50 > 1000 uM YZM C8 H8 N2 O2 c1ccc(cc1)....
10 6T04 ic50 > 1000 uM M3H C9 H10 N2 c1ccc(cc1)....
11 6SZT ic50 = 1926 uM M4Q C11 H13 N3 O2 S CN(Cc1ccsc....
12 6T05 ic50 > 1000 uM M6H C10 H14 N2 c1ccc(cc1)....
13 6T0C Kd = 22 uM M4E C9 H9 N3 O CNC(=O)c1c....
14 6SZ7 ic50 = 1615 uM M1Q C8 H10 N2 O2 C1CCC2=NC(....
15 6T08 ic50 > 1000 uM M5B C7 H7 N3 O2 S2 c1cc(sc1)S....
16 6SZL ic50 > 1000 uM M3E C10 H8 N2 O2 c1ccc(cc1)....
17 6T11 ic50 = 402 uM O2A C10 H10 N2 O CNC(=O)c1c....
18 6T0Z ic50 > 1000 uM M75 C6 H9 N3 O2 S c1c(nc[nH]....
19 6SZX Kd = 58 uM M4K C15 H17 N3 O2 c1ccc(cc1)....
20 6T02 ic50 > 1000 uM M5E C11 H15 N O c1ccc(cc1)....
21 6RT4 - 6MZ C U n/a n/a
22 6T03 ic50 > 1000 uM MZY C3 H4 N2 S C1=CNC(=S)....
23 6RT7 Kd = 3.7 uM G 6MZ C U n/a n/a
24 6T0A ic50 = 2040 uM M58 C6 H8 N2 S c1cc(cnc1)....
25 6SZR ic50 > 1000 uM M3Z C13 H15 N3 O2 CN(Cc1cccc....
26 6T10 ic50 = 348 uM M6Z C9 H8 I N3 O CNC(=O)c1c....
27 6RT6 Kd = 11.1 uM G G 6MZ C n/a n/a
28 6SZ3 - M1H C10 H14 N2 CNc1ccnc2c....
29 6T0X ic50 > 1000 uM M6W C6 H12 N2 O CNC(=O)[C@....
30 6T06 ic50 = 2010 uM M5H C10 H12 N4 c1ccc2c(c1....
31 6SZ8 ic50 > 1000 uM M1Z C8 H11 N3 O2 C1CCN(C1)C....
32 6T12 ic50 = 825 uM M78 C12 H14 N2 O Cc1c([nH]c....
33 6T0D ic50 = 391 uM M4N C11 H11 N3 O CNC(=O)c1c....
34 6T09 - M4T C7 H8 N2 O CC(=O)Nc1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: M75; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 M75 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: M75; Similar ligands found: 66
No: Ligand Similarity coefficient
1 MEV 0.9222
2 AHN 0.9124
3 M5B 0.9110
4 B09 0.9108
5 PBN 0.9088
6 7Y3 0.9063
7 FUD 0.9057
8 HCA 0.9054
9 DII 0.9033
10 269 0.9009
11 NBB 0.9008
12 3GZ 0.8987
13 CCB 0.8986
14 PRO GLY 0.8968
15 HS7 0.8950
16 P22 0.8937
17 5LD 0.8930
18 M44 0.8924
19 FLC 0.8918
20 M5E 0.8918
21 CIT 0.8897
22 NLG 0.8896
23 CLT 0.8893
24 KDG 0.8888
25 CDT 0.8885
26 1N5 0.8875
27 4TB 0.8870
28 3PO 0.8855
29 152 0.8848
30 ASF 0.8845
31 X1R 0.8837
32 27L 0.8835
33 0CG 0.8831
34 0OC 0.8826
35 GLR 0.8824
36 7UC 0.8824
37 ARG 0.8805
38 EKN 0.8777
39 BZQ 0.8777
40 P23 0.8770
41 1PS 0.8760
42 JFM 0.8755
43 DI9 0.8734
44 36M 0.8732
45 AG2 0.8731
46 PRA 0.8691
47 PHE 0.8685
48 ICT 0.8685
49 KYN 0.8680
50 RES 0.8677
51 NQM 0.8674
52 Q9Z 0.8660
53 HL4 0.8655
54 M3C 0.8654
55 56D 0.8637
56 PPK 0.8636
57 QTG 0.8635
58 HIS 0.8634
59 DA3 0.8628
60 TRC 0.8628
61 N4B 0.8611
62 M74 0.8602
63 YTZ 0.8601
64 HCT 0.8601
65 87L 0.8599
66 OIA 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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