Receptor
PDB id Resolution Class Description Source Keywords
5C83 2.33 Å EC: 6.3.2.- FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOS PROTEINS: COMPOUND 21 HOMO SAPIENS LIGASE APOPTOSIS
Ref.: FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR O APOPTOSIS PROTEINS: DISCOVERY OF A NON-ALANINE LEAD WITH DUAL ACTIVITY AGAINST CIAP1 AND XIAP. J.MED.CHEM. V. 58 6574 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:401;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
4YN A:402;
Valid;
none;
ic50 = 0.16 uM
423.571 C25 H35 N4 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5C83 2.33 Å EC: 6.3.2.- FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOS PROTEINS: COMPOUND 21 HOMO SAPIENS LIGASE APOPTOSIS
Ref.: FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR O APOPTOSIS PROTEINS: DISCOVERY OF A NON-ALANINE LEAD WITH DUAL ACTIVITY AGAINST CIAP1 AND XIAP. J.MED.CHEM. V. 58 6574 2015
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
2 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
3 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
4 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
5 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
6 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
7 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O 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: 4YN; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 4YN 1 1
2 7HT 0.730769 0.869565
3 4YL 0.670213 0.928571
4 7HU 0.631068 1
5 7H8 0.45082 0.859155
6 7J6 0.401575 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5C83; Ligand: 4YN; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 5c83.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NS0 PIO 0.003436 0.44626 None
2 1H6H PIB 0.007557 0.41625 None
3 4J6W CTP 0.03741 0.40159 None
4 5L83 ASP TRP GLU ILE VAL 0.0006594 0.4372 1.81818
5 5F6U 5VK 0.00004983 0.53118 2.72727
6 2G30 ALA ALA PHE 0.0001616 0.43267 3.63636
7 3NZ1 3NY 0.009414 0.40864 3.63636
8 2RDE C2E 0.002396 0.43795 4.54545
9 3A5Y KAA 0.01375 0.41755 4.54545
10 1N07 FMN 0.0373 0.4039 4.54545
11 2RHO GSP 0.006305 0.4348 5.45455
12 1NFS DED 0.01431 0.40466 5.45455
13 4DS0 A2G GAL NAG FUC 0.001859 0.4421 7.27273
14 12AS AMP 0.01728 0.41529 8.18182
15 1BC5 ACE ASN TRP GLU THR PHE 0.002577 0.43108 9.09091
16 4M1U MBG A2G 0.02056 0.40717 10
17 5KJW 53C 0.0005113 0.47566 10.9091
18 3IES M24 0.0128 0.43061 10.9091
19 5J75 6GQ 0.004615 0.42877 10.9091
20 1GPM AMP 0.01234 0.40029 11.8182
21 4I8P NAD 0.02179 0.41733 12.7273
22 1IID NHM 0.04736 0.40517 15.4545
23 2YNC YNC 0.04486 0.40272 15.4545
24 4DSU BZI 0.007715 0.41427 16.3636
25 1NP7 FAD 0.01766 0.41742 17.2727
26 4KQP GLN 0.01487 0.40161 17.2727
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