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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5db3.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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