Receptor
PDB id Resolution Class Description Source Keywords
5M6M 2.37 Å EC: 6.3.2.- SMALL MOLECULE INHIBITORS OF IAP HOMO SAPIENS XIAP APOPTOSIS METAL-BINDING INHIBITOR XIAP#1
Ref.: DISCOVERY OF A POTENT NONPEPTIDOMIMETIC, SMALL-MOLE ANTAGONIST OF CELLULAR INHIBITOR OF APOPTOSIS PROTE (CIAP1) AND X-LINKED INHIBITOR OF APOPTOSIS PROTEIN J. MED. CHEM. V. 60 4611 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7H8 A:403;
Valid;
none;
ic50 = 44 nM
476.634 C28 H38 N5 O2 C[C@@...
ZN A:401;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
NA A:402;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M6M 2.37 Å EC: 6.3.2.- SMALL MOLECULE INHIBITORS OF IAP HOMO SAPIENS XIAP APOPTOSIS METAL-BINDING INHIBITOR XIAP#1
Ref.: DISCOVERY OF A POTENT NONPEPTIDOMIMETIC, SMALL-MOLE ANTAGONIST OF CELLULAR INHIBITOR OF APOPTOSIS PROTE (CIAP1) AND X-LINKED INHIBITOR OF APOPTOSIS PROTEIN J. MED. CHEM. V. 60 4611 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
2 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
3 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
4 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
2 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
3 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
4 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
5 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
6 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
7 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
8 3CM2 ic50 = 970 nM X23 C28 H37 N5 O3 CC[C@@H](C....
9 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
10 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
11 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
12 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
13 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
14 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
15 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 2.1 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.1 nM 1BG C30 H45 N5 O3 C[C@@H](C(....
4 1OXQ Ki = 0.5 uM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
5 3F7G - 389 C27 H36 N4 O3 C[C@@H](C(....
6 3D9U Kd = 85 nM ALA VAL PRO ILE ALA GLN n/a n/a
7 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU n/a n/a
8 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
9 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
10 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
11 1TW6 Ki = 0.34 nM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
12 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
13 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
14 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
15 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
16 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7H8; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 7H8 1 1
2 7HU 0.718447 0.859155
3 7J6 0.598291 0.901408
4 7H9 0.588235 0.863014
5 4YN 0.45082 0.859155
6 7HT 0.431818 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M6M; Ligand: 7H8; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 5m6m.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NS0 PIO 0.003542 0.44703 None
2 1H6H PIB 0.007564 0.41332 None
3 1VG8 GNP 0.01963 0.41108 None
4 4J6W CTP 0.03456 0.4034 None
5 5L83 ASP TRP GLU ILE VAL 0.0007231 0.43563 1.78571
6 5F6U 5VK 0.00006333 0.5233 2.3622
7 5FUI APY 0.0001379 0.51976 3.14961
8 3NZ1 3NY 0.007689 0.41327 3.14961
9 4M1U MBG A2G 0.01628 0.41233 3.7037
10 1NFS DED 0.01183 0.40874 4.72441
11 4DS0 A2G GAL NAG FUC 0.001643 0.4461 5.51181
12 1BC5 ACE ASN TRP GLU THR PHE 0.002642 0.43057 5.51181
13 2RHO GSP 0.008262 0.42883 5.51181
14 3ACL 3F1 0.01262 0.40735 5.51181
15 12AS AMP 0.01539 0.41789 7.08661
16 1RYA GDP 0.01791 0.41312 7.87402
17 5KJW 53C 0.0004938 0.47634 9.44882
18 5J75 6GQ 0.004196 0.4308 9.44882
19 3IES M24 0.01354 0.42933 9.44882
20 3IWD M2T 0.01336 0.40384 11.7647
21 1IID NHM 0.04938 0.40418 13.3858
22 4DSU BZI 0.002437 0.44626 14.1732
23 2G30 ALA ALA PHE 0.0002607 0.40773 16.5354
24 3A5Y KAA 0.0157 0.41462 17.3228
25 2RDE C2E 0.00237 0.43817 19.685
26 3A7R LAQ 0.03336 0.40961 19.685
27 5ALC TIQ 0.03146 0.40312 22.0472
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