Receptor
PDB id Resolution Class Description Source Keywords
5M6F 2.39 Å EC: 2.3.2.27 SMALL MOLECULE INHIBITORS OF IAP HOMO SAPIENS XIAP APOPTOSIS METAL-BINDING INHIBITOR LIGASE
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
7HU A:403;
Valid;
none;
ic50 = 220 nM
423.571 C25 H35 N4 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
5OQW 2.31 Å EC: 2.3.2.27 XIAP IN COMPLEX WITH SMALL MOLECULE HOMO SAPIENS XIAP PROTEASE INHIBITOR APOPTOSIS REGULATION APOPTOSIS
Ref.: ASTX660, A NOVEL NON-PEPTIDOMIMETIC ANTAGONIST OF C AND XIAP, POTENTLY INDUCES TNF ALPHA-DEPENDENT APOP CANCER CELL LINES AND INHIBITS TUMOR GROWTH. MOL. CANCER THER. V. 17 1381 2018
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5OQW ic50 < 40 nM A4E C30 H43 F N5 O3 C[C@@H]1CN....
2 6H6R - FUE C32 H36 F N5 O2 C[C@@H]1CN....
3 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
4 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
5 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
6 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5OQW ic50 < 40 nM A4E C30 H43 F N5 O3 C[C@@H]1CN....
2 6H6R - FUE C32 H36 F N5 O2 C[C@@H]1CN....
3 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
4 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
5 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
6 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
7 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
8 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
9 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
10 3CM2 Ki = 340 nM X23 C28 H37 N5 O3 CC[C@@H](C....
11 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
12 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
13 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
14 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
15 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
16 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
17 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
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: 7HU; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 7HU 1 1
2 7H8 0.718447 0.859155
3 7J6 0.633027 0.875
4 4YN 0.631068 1
5 7H9 0.578947 0.863014
6 4YL 0.524272 0.928571
7 7HT 0.47541 0.869565
8 FUE 0.44186 0.808219
Similar Ligands (3D)
Ligand no: 1; Ligand: 7HU; 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 : 5OQW; Ligand: A4E; 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: 5oqw.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5OQW; Ligand: A4E; 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: 5oqw.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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