Receptor
PDB id Resolution Class Description Source Keywords
5C7A 2.36 Å EC: 6.3.2.- FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOS PROTEINS: COMPOUND 7 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...
4YE A:402;
Valid;
none;
submit data
260.355 C15 H22 N3 O 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 (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 = 28 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
11 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
12 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
13 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
14 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
15 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
16 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
17 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
18 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
19 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
20 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
21 3CM2 ic50 = 970 nM X23 C28 H37 N5 O3 CC[C@@H](C....
22 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
23 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
24 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
25 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
26 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
27 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
28 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4YE; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4YE 1 1
2 4YF 0.538462 0.9
3 4YC 0.423529 0.854839
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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