Receptor
PDB id Resolution Class Description Source Keywords
5M6N 1.8 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
SO4 A:1003;
B:1003;
B:1002;
A:1002;
B:1004;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
ZN A:1001;
B:1001;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
7H9 B:1005;
A:1004;
 Valid;
Valid;
 none;
none;
 submit data
510.667 C29 H41 F N5 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M6N 1.8 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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 3.5 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.7 nM 1BG C30 H45 N5 O3 C[C@@H](C(....
4 4HY5 ic50 = 1.3 nM 1AQ C31 H45 F2 N5 O5 CCO[C@@H]1....
5 4MTI ic50 = 1.2 nM 2DX C30 H45 N5 O4 CC[C@@H](C....
6 4LGU ic50 = 2.1 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
7 3D9U Kd = 85 nM ALA VAL PRO ILE ALA GLN n/a n/a
8 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU n/a n/a
9 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
10 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4KJU ic50 = 0.006 uM 1RH C32 H33 N5 O4 C[C@@H](C(....
2 4KJV ic50 = 0.018 uM 1RK C30 H33 N3 O7 C[C@@H](C(....
3 4J48 Ki = 2.41 uM ALA MET ARG VAL n/a n/a
4 4J45 Ki = 1.7 uM ALA THR ALA ALA n/a n/a
5 4J46 Ki = 5.24 uM ALA VAL PRO ILE n/a n/a
6 4J47 Ki = 12.02 uM SER VAL PRO ILE n/a n/a
7 4J44 Ki = 1.87 uM ALA ILE ALA VAL n/a n/a
8 4HY5 ic50 = 1.3 nM 1AQ C31 H45 F2 N5 O5 CCO[C@@H]1....
9 4MTI ic50 = 1.2 nM 2DX C30 H45 N5 O4 CC[C@@H](C....
10 4LGU ic50 = 2.1 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
11 3F7G - 389 C27 H36 N4 O3 C[C@@H](C(....
12 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU n/a n/a
13 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
14 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
15 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
16 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
17 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
18 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
19 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
20 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
21 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
22 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
23 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
24 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
25 3CM2 Ki = 340 nM X23 C28 H37 N5 O3 CC[C@@H](C....
26 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
27 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
28 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
29 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
30 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
31 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
32 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
33 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
34 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
35 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
36 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7H9; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 7H9 1 1
2 A4E 0.701754 0.958904
3 7H8 0.588235 0.863014
4 7HU 0.578947 0.863014
5 7J6 0.544715 0.878378
6 FUE 0.466667 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: 7H9; Similar ligands found: 2
No: Ligand Similarity coefficient
1 7HT 0.9316
2 4YN 0.8645
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M6N; Ligand: 7H9; 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: 5m6n.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5M6N; Ligand: 7H9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5m6n.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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