Receptor
PDB id Resolution Class Description Source Keywords
3FE7 1.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HDMX BOUND TO THE P53-PEPTIDOMIMETIC AC-PHE-MET-AIB-PMP-TRP-GLU-AC3C-LEU-NH2 AT 1.35A HOMO SAPIENS HDMX HDM4HUMAN MDM4 HUMAN MDMX PROTEIN-PROTEIN INTERACTION P53 CELL CYCLE ALTERNATIVE SPLICING METAL- BINDING NUCLEUS POLYMORPHISM ZINC ZINC-FINGER
Ref.: CRYSTAL STRUCTURES OF HUMAN MDMX (HDMX) IN COMPLEX WITH P53 PEPTIDE ANALOGUES REVEAL SURPRISING CONFORMATIONAL CHANGES J.BIOL.CHEM. V. 284 8812 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 L:1;
Valid;
none;
Kd = 75 nM
1174.3 n/a S(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FEA 1.33 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HDMX BOUND TO THE P53-PEPTIDOMIMETIC AC-PHE-MET-AIB-PMP-6-CL-TRP-GLU-AC3C-LEU-NH2 AT 1.33A HOMO SAPIENS HDMX HDM4HUMAN MDM4 HUMAN MDMX PROTEIN-PROTEIN INTERACTION P53 METAL-BINDING NUCLEUS POLYMORPHISM ZINC ZINC-FINGER CELL CYCLE
Ref.: CRYSTAL STRUCTURES OF HUMAN MDMX (HDMX) IN COMPLEX WITH P53 PEPTIDE ANALOGUES REVEAL SURPRISING CONFORMATIONAL CHANGES J.BIOL.CHEM. V. 284 8812 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3U15 ic50 = 41 nM 03M C20 H14 Cl F2 N3 O2 Cc1c(ccc2c....
2 3FE7 Kd = 75 nM ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 n/a n/a
3 3FEA Kd = 36 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU NH2 n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3U15 ic50 = 41 nM 03M C20 H14 Cl F2 N3 O2 Cc1c(ccc2c....
2 3FE7 Kd = 75 nM ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 n/a n/a
3 3FEA Kd = 36 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU NH2 n/a n/a
50% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3JZK ic50 = 1.23 uM YIN C24 H16 Br2 N4 O c1ccc2c(c1....
2 4JV7 ic50 = 1 uM 1MN C24 H21 Br2 N O2 CN1[C@@H](....
3 4JVR ic50 = 9.4 nM 1MT C25 H29 Cl2 F N4 O2 CC(C)(C)C[....
4 5LN2 ic50 = 0.13 nM 6ZT C32 H34 Cl2 N4 O3 Cc1cc(ccc1....
5 4ZFI Kd = 0.5 uM 4NJ C27 H21 Cl3 N2 O2 CN1C(=O)C(....
6 4ZYF Ki = 1.3 nM 4T4 C38 H47 Cl N4 O4 CC(C)Oc1cc....
7 4DIJ ic50 = 0.03 uM BLF C31 H29 Cl2 N5 O2 c1ccc(cc1)....
8 4ZYI ic50 = 0.008 uM 4TH C33 H34 Cl N3 O3 CC[C@@H](C....
9 5HMH ic50 = 0.007 uM 62R C35 H38 F6 N4 O6 S CCC[C@@H]1....
10 4OAS Kd = 0.045 nM 2SW C28 H35 Cl2 N O5 S CC[C@@H](C....
11 4ERF ic50 = 1.1 nM 0R3 C25 H29 Cl2 N O4 CC[C@@H]([....
12 4ZYC ic50 = 0.38 uM 4SS C28 H28 Cl N5 O4 CCOc1cc2c(....
13 4OCC ic50 = 2 nM 2TZ C26 H31 Cl2 N O6 S CC[C@@H](C....
14 3LBL Ki = 36 nM MI6 C29 H35 Cl2 F N4 O3 CC(C)(C)C[....
15 4MDN Ki = 0.6 uM Y30 C30 H29 Cl2 N3 O5 CC(C)(C)NC....
16 5HMI ic50 = 0.015 uM 62T C33 H36 F6 N4 O5 S CCC[C@@H]1....
17 4MDQ Ki = 1.2 uM 28W C24 H28 Cl N5 O5 CC(C)C[C@@....
18 4HG7 ic50 = 90 nM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
19 3W69 ic50 = 8.3 nM LTZ C36 H43 Cl2 N5 O3 S CC[C@@H]1C....
20 4OQ3 ic50 = 0.008 uM 2V8 C24 H18 Cl2 N2 O2 Cc1cccc(c1....
21 4JV9 ic50 = 1.8 uM 1MO C24 H21 Cl2 N O2 CN1[C@@H](....
22 4QOC ic50 = 0.12 nM 35T C29 H34 Cl2 N2 O5 S C[C@@]1(C[....
23 4OGV ic50 = 9 nM 2U7 C26 H31 Cl2 N O6 S CC[C@@H](C....
24 4ZGK Kd = 3.1 uM 4NX C26 H18 Cl3 N O3 c1cc(ccc1C....
25 4OBA ic50 = 0.4 nM 2TW C27 H31 Cl2 N O6 S CC(C)(C)S(....
26 4JVE ic50 = 0.086 uM 1MQ C28 H24 Cl2 F N O4 C/C=C/[C@H....
27 4JWR ic50 = 0.61 uM 1MY C22 H23 Cl2 N O5 CC[C@@H](C....
28 4ERE ic50 = 4.2 nM 0R2 C27 H31 Cl2 N O5 CC[C@@H](C....
29 4QO4 ic50 = 0.005 uM 35S C31 H32 Cl2 N2 O3 CC[C@@H](c....
30 4LWU ic50 = 0.005 uM 20U C30 H29 Cl2 F N4 O3 CC(C)(C)C[....
31 4LWV ic50 = 7 nM 20W C29 H29 Cl2 F N4 O4 S CC(C)(C)C[....
32 4J74 Kd = 26 uM I18 C16 H14 Cl2 N2 CC1=N[C@H]....
33 4IPF ic50 = 18 nM 1F0 C38 H48 Cl2 N4 O4 S CCOc1cc(cc....
34 4J7D Kd = 20 uM I31 C29 H32 Cl2 N2 O CCOc1cc(cc....
35 4J3E ic50 = 0.088 uM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
36 4JSC ic50 = 56 nM 1OY C27 H31 Cl2 F2 N3 O3 CC(C)(C)C[....
37 4JRG ic50 = 196 nM I09 C27 H33 Cl2 N3 O3 CC(C)(C)C[....
38 4J7E Kd = 14 uM I29 C27 H34 Cl2 N4 O3 S CC1=N[C@@]....
39 4LWT ic50 = 3.9 uM 20Q C22 H22 Cl2 N2 O2 CC(=O)N1CC....
40 5J7F - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
41 4HBM Kd = 8.2 nM 0Y7 C23 H25 Cl2 N O4 CC[C@@H](C....
42 3TU1 Ki = 0.25 uM 07G C23 H21 Cl F2 N3 O4 CC(C)(C)NC....
43 2AXI ic50 = 140 nM PRO PHE GLU 6CW LEU ASP TRP GLU PHE DPR n/a n/a
44 5J7G - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
45 1T4F - ARG PHE MET ASP TYR TRP GLU GLY LEU n/a n/a
46 3U15 ic50 = 41 nM 03M C20 H14 Cl F2 N3 O2 Cc1c(ccc2c....
47 3FE7 Kd = 75 nM ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 n/a n/a
48 3FEA Kd = 36 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU NH2 n/a n/a
49 2GV2 ic50 = 5 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU n/a n/a
50 5HMK ic50 = 0.04 uM 62Q C35 H38 F6 N4 O5 CCC[C@@H]1....
51 5TRF Ki = 0.88 nM 7HC C29 H34 Cl2 F N3 O3 CC(C)(C)C[....
52 4WT2 Kd = 39 pM 3UD C37 H41 Cl2 F N2 O7 S C[C@@]1(C[....
53 4OGT ic50 = 0.1 nM 2U6 C33 H36 Cl2 N2 O6 S C[C@]1(C(=....
54 1RV1 ic50 = 0.14 uM IMZ C31 H34 Br2 N4 O4 CCOc1cc(cc....
55 4ODF ic50 = 0.1 nM 2U1 C33 H36 Cl2 N2 O6 S C[C@@]1(C(....
56 4ODE ic50 = 0.1 nM 2U0 C33 H37 Cl2 F N2 O5 S2 C[C@@]1(C[....
57 4OGN ic50 = 0.1 nM 2U5 C34 H38 Cl2 N2 O5 S C[C@@]1(C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 1 1
2 ACE PHE MET AIB PM3 6CW GLU 1AC LEU NH2 0.877419 0.941176
3 ACE PHE MET AIB PM3 6CW GLU 1AC LEU 0.813665 0.941176
4 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.478022 0.712329
5 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.465241 0.679487
6 GLY LEU MET TRP LEU SER TYR PHE VAL 0.457627 0.68
7 ALA TRP LEU PHE GLU ALA 0.441718 0.71875
8 ACE ASN TRP GLU THR PHE 0.441176 0.647887
9 ALA ALA TRP LEU PHE GLU ALA 0.426035 0.71875
10 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.42246 0.648649
11 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.417143 0.643836
12 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.411429 0.701493
13 PRO ALA TRP LEU PHE GLU ALA 0.40884 0.705882
14 GLN GLU GLU TRP SEP THR VAL MET 0.405556 0.830986
15 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.40107 0.716216
Similar Binding Sites (Proteins are less than 50% similar to leader)
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