-->
Receptor
PDB id Resolution Class Description Source Keywords
5DDE 1.78 Å NON-ENZYME: OTHER MENIN IN COMPLEX WITH MI-859 HOMO SAPIENS PROTEIN BINDING-INHIBITOR COMPLEX
Ref.: RATIONAL DESIGN OF ORTHOGONAL MULTIPOLAR INTERACTIO FLUORINE IN PROTEIN-LIGAND COMPLEXES. J.MED.CHEM. V. 58 7465 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:609;
A:607;
A:608;
A:611;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
5A0 A:601;
A:602;
Valid;
Valid;
none;
none;
ic50 = 65 nM
397.509 C17 H21 F2 N5 S2 CC1(C...
SO4 A:605;
A:606;
A:603;
A:604;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
PG4 A:610;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
EDO A:612;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DB3 1.71 Å NON-ENZYME: OTHER MENIN IN COMPLEX WITH MI-574 HOMO SAPIENS PROTEIN BINDING PROTEIN BINDING-INHIBITOR COMPLEX
Ref.: PROPERTY FOCUSED STRUCTURE-BASED OPTIMIZATION OF SM MOLECULE INHIBITORS OF THE PROTEIN-PROTEIN INTERACT BETWEEN MENIN AND MIXED LINEAGE LEUKEMIA (MLL). J.MED.CHEM. V. 59 892 2016
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5DDE ic50 = 65 nM 5A0 C17 H21 F2 N5 S2 CC1(CN=C(S....
2 4OG4 ic50 = 529 nM 2VK C27 H34 N2 O2 c1ccc(cc1)....
3 4OG5 ic50 = 302 nM 2S7 C26 H33 N3 O2 c1ccnc(c1)....
4 5DDB ic50 = 82 nM 59Q C15 H13 F5 N6 S2 c1c(sc2c1c....
5 5DB3 ic50 = 12 nM 58Q C29 H29 F3 N8 O S Cc1c2cc(n(....
6 5DDC ic50 = 92 nM 59V C15 H12 F6 N6 S2 c1c(sc2c1c....
7 4OG3 ic50 = 270 nM 2S6 C27 H34 N2 O2 c1ccc(cc1)....
8 5DB1 ic50 = 22 nM 58O C24 H23 F3 N6 O S COc1cc2c(c....
9 4OG8 ic50 = 56 nM 2SF C27 H35 N3 O c1ccc(cc1)....
10 4X5Y ic50 = 14.7 nM 3XW C28 H27 F3 N8 S Cc1c(ccc2c....
11 5DB2 ic50 = 25 nM 58R C25 H24 F3 N7 O S c1cc2c(cc1....
12 5DDA ic50 = 1653 nM 59M C15 H14 F4 N6 S2 c1c(sc2c1c....
13 5DDF ic50 = 674 nM 5A1 C17 H18 F5 N5 S2 CC1(CN=C(S....
14 4OG6 ic50 = 197 nM 2S9 C27 H33 F N2 O2 c1cc(cc(c1....
15 5DD9 ic50 = 779 nM 59K C15 H15 F3 N6 S2 Cc1nnc(s1)....
16 4X5Z ic50 = 31 nM 3XY C23 H21 F3 N6 S c1cc2c(cc1....
17 4OG7 ic50 = 114 nM 2SE C25 H35 N3 O4 S c1ccnc(c1)....
18 5DB0 ic50 = 42 nM 6E6 C26 H27 F3 N6 O2 S c1cc2c(cc1....
19 5DDD ic50 = 260 nM 59X C17 H22 F N5 S2 CC1(CN=C(S....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5DDE ic50 = 65 nM 5A0 C17 H21 F2 N5 S2 CC1(CN=C(S....
2 4OG4 ic50 = 529 nM 2VK C27 H34 N2 O2 c1ccc(cc1)....
3 4OG5 ic50 = 302 nM 2S7 C26 H33 N3 O2 c1ccnc(c1)....
4 5DDB ic50 = 82 nM 59Q C15 H13 F5 N6 S2 c1c(sc2c1c....
5 5DB3 ic50 = 12 nM 58Q C29 H29 F3 N8 O S Cc1c2cc(n(....
6 5DDC ic50 = 92 nM 59V C15 H12 F6 N6 S2 c1c(sc2c1c....
7 4OG3 ic50 = 270 nM 2S6 C27 H34 N2 O2 c1ccc(cc1)....
8 5DB1 ic50 = 22 nM 58O C24 H23 F3 N6 O S COc1cc2c(c....
9 4OG8 ic50 = 56 nM 2SF C27 H35 N3 O c1ccc(cc1)....
10 4X5Y ic50 = 14.7 nM 3XW C28 H27 F3 N8 S Cc1c(ccc2c....
11 5DB2 ic50 = 25 nM 58R C25 H24 F3 N7 O S c1cc2c(cc1....
12 5DDA ic50 = 1653 nM 59M C15 H14 F4 N6 S2 c1c(sc2c1c....
13 5DDF ic50 = 674 nM 5A1 C17 H18 F5 N5 S2 CC1(CN=C(S....
14 4OG6 ic50 = 197 nM 2S9 C27 H33 F N2 O2 c1cc(cc(c1....
15 5DD9 ic50 = 779 nM 59K C15 H15 F3 N6 S2 Cc1nnc(s1)....
16 4X5Z ic50 = 31 nM 3XY C23 H21 F3 N6 S c1cc2c(cc1....
17 4OG7 ic50 = 114 nM 2SE C25 H35 N3 O4 S c1ccnc(c1)....
18 5DB0 ic50 = 42 nM 6E6 C26 H27 F3 N6 O2 S c1cc2c(cc1....
19 5DDD ic50 = 260 nM 59X C17 H22 F N5 S2 CC1(CN=C(S....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5DDE ic50 = 65 nM 5A0 C17 H21 F2 N5 S2 CC1(CN=C(S....
2 4OG4 ic50 = 529 nM 2VK C27 H34 N2 O2 c1ccc(cc1)....
3 4OG5 ic50 = 302 nM 2S7 C26 H33 N3 O2 c1ccnc(c1)....
4 5DDB ic50 = 82 nM 59Q C15 H13 F5 N6 S2 c1c(sc2c1c....
5 5DB3 ic50 = 12 nM 58Q C29 H29 F3 N8 O S Cc1c2cc(n(....
6 5DDC ic50 = 92 nM 59V C15 H12 F6 N6 S2 c1c(sc2c1c....
7 4OG3 ic50 = 270 nM 2S6 C27 H34 N2 O2 c1ccc(cc1)....
8 5DB1 ic50 = 22 nM 58O C24 H23 F3 N6 O S COc1cc2c(c....
9 4OG8 ic50 = 56 nM 2SF C27 H35 N3 O c1ccc(cc1)....
10 4X5Y ic50 = 14.7 nM 3XW C28 H27 F3 N8 S Cc1c(ccc2c....
11 5DB2 ic50 = 25 nM 58R C25 H24 F3 N7 O S c1cc2c(cc1....
12 5DDA ic50 = 1653 nM 59M C15 H14 F4 N6 S2 c1c(sc2c1c....
13 5DDF ic50 = 674 nM 5A1 C17 H18 F5 N5 S2 CC1(CN=C(S....
14 4OG6 ic50 = 197 nM 2S9 C27 H33 F N2 O2 c1cc(cc(c1....
15 5DD9 ic50 = 779 nM 59K C15 H15 F3 N6 S2 Cc1nnc(s1)....
16 4X5Z ic50 = 31 nM 3XY C23 H21 F3 N6 S c1cc2c(cc1....
17 4OG7 ic50 = 114 nM 2SE C25 H35 N3 O4 S c1ccnc(c1)....
18 5DB0 ic50 = 42 nM 6E6 C26 H27 F3 N6 O2 S c1cc2c(cc1....
19 5DDD ic50 = 260 nM 59X C17 H22 F N5 S2 CC1(CN=C(S....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5A0; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 5A0 1 1
2 59X 0.736842 0.982759
3 5A1 0.62963 0.982759
4 59Q 0.433333 0.836066
5 59K 0.422222 0.852459
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DB3; Ligand: 58Q; Similar sites found with APoc: 33
This union binding pocket(no: 1) in the query (biounit: 5db3.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2JC9 ADN 1.22699
2 5OPM DTP 1.25523
3 1TV5 N8E 1.58014
4 5MUL BDP 1.62413
5 2VDY HCY 2.14477
6 2V95 HCY 2.15633
7 2QES ADE 2.29885
8 5KJW 53C 2.34192
9 5EXK MET 2.41692
10 2BHW NEX 2.58621
11 5LIA 6XN 2.86299
12 1NF8 BOG 2.89855
13 2FZH DH1 2.91262
14 2VL1 GLY GLY 3.16456
15 3FIU POP 3.21285
16 4OE4 NAD 3.27198
17 1SBR VIB 3.5
18 3NRR D16 3.68098
19 5HWV MBN 3.84615
20 4DE3 DN8 3.88548
21 1XVB 3BR 4.37018
22 1M2Z BOG 4.66926
23 5LX9 OLB 4.92958
24 2HFK E4H 5.32915
25 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 8.3682
26 1T0S BML 8.79346
27 4OGQ 7PH 10.6145
28 2BCG GER 13.5922
29 4V1F BQ1 16.2791
30 43CA NPO 20.354
31 5Z84 PEK 23.913
32 1HBK MYR 25.8427
33 3IWD M2T 29.0323
APoc FAQ
Feedback