Receptor
PDB id Resolution Class Description Source Keywords
4OG4 1.45 Å NON-ENZYME: OTHER HUMAN MENIN WITH BOUND INHIBITOR MIV-3S HOMO SAPIENS PROTEIN BINDING-INHIBITOR COMPLEX
Ref.: HIGH-AFFINITY SMALL-MOLECULE INHIBITORS OF THE MENI LINEAGE LEUKEMIA (MLL) INTERACTION CLOSELY MIMIC A PROTEIN-PROTEIN INTERACTION. J.MED.CHEM. V. 57 1543 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:610;
A:605;
 Invalid;
Invalid;
 none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
TBF A:611;
 Invalid;
 none;
 submit data
102.132 C5 H10 O2 CC(C)...
PG4 A:603;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
DMS A:607;
A:608;
A:606;
A:609;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
2VK A:602;
 Valid;
 none;
 Kd = 952 nM
418.571 C27 H34 N2 O2 c1ccc...
PGE A:604;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
SO4 A:601;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4X5Y 1.59 Å NON-ENZYME: OTHER MENIN IN COMPLEX WITH MI-503 HOMO SAPIENS PROTEIN BINDING-INHIBITOR COMPLEX
Ref.: PHARMACOLOGIC INHIBITION OF THE MENIN-MLL INTERACTI PROGRESSION OF MLL LEUKEMIA IN VIVO. CANCER CELL V. 27 589 2015
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5DDE ic50 = 65 nM 5A0 C17 H21 F2 N5 S2 CC1(CN=C(S....
2 4OG4 Kd = 952 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 Kd = 285 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 Kd = 9.3 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 Kd = 23.6 nM 3XY C23 H21 F3 N6 S c1cc2c(cc1....
17 4OG7 ic50 = 114 nM 2SE C25 H35 N3 O4 S c1ccnc(c1)....
18 6PKC - OP4 C32 H47 F N6 O4 S CC(C)N(C(C....
19 5DB0 ic50 = 42 nM 6E6 C26 H27 F3 N6 O2 S c1cc2c(cc1....
20 6O5I Ki = 0.51 mM LMY C32 H35 F3 N8 O S Cc1c(ccc2c....
21 5DDD ic50 = 260 nM 59X C17 H22 F N5 S2 CC1(CN=C(S....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5DDE ic50 = 65 nM 5A0 C17 H21 F2 N5 S2 CC1(CN=C(S....
2 4OG4 Kd = 952 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 Kd = 285 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 Kd = 9.3 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 Kd = 23.6 nM 3XY C23 H21 F3 N6 S c1cc2c(cc1....
17 4OG7 ic50 = 114 nM 2SE C25 H35 N3 O4 S c1ccnc(c1)....
18 6PKC - OP4 C32 H47 F N6 O4 S CC(C)N(C(C....
19 5DB0 ic50 = 42 nM 6E6 C26 H27 F3 N6 O2 S c1cc2c(cc1....
20 6O5I Ki = 0.51 mM LMY C32 H35 F3 N8 O S Cc1c(ccc2c....
21 5DDD ic50 = 260 nM 59X C17 H22 F N5 S2 CC1(CN=C(S....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5DDE ic50 = 65 nM 5A0 C17 H21 F2 N5 S2 CC1(CN=C(S....
2 4OG4 Kd = 952 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 Kd = 285 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 Kd = 9.3 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 Kd = 23.6 nM 3XY C23 H21 F3 N6 S c1cc2c(cc1....
17 4OG7 ic50 = 114 nM 2SE C25 H35 N3 O4 S c1ccnc(c1)....
18 6PKC - OP4 C32 H47 F N6 O4 S CC(C)N(C(C....
19 5DB0 ic50 = 42 nM 6E6 C26 H27 F3 N6 O2 S c1cc2c(cc1....
20 6O5I Ki = 0.51 mM LMY C32 H35 F3 N8 O S Cc1c(ccc2c....
21 5DDD ic50 = 260 nM 59X C17 H22 F N5 S2 CC1(CN=C(S....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2VK; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 2S6 1 1
2 2VK 1 1
3 2S9 0.72619 0.921569
4 2SF 0.7 0.9
5 2S7 0.670588 0.94
6 2SE 0.474227 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 2VK; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X5Y; Ligand: 3XW; 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: 4x5y.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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