Receptor
PDB id Resolution Class Description Source Keywords
5C0K 2.2 Å EC: 6.3.2.- FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOS PROTEINS: COMPOUND 3 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
4WK A:404;
 Valid;
 none;
 ic50 = 1200 uM
188.247 C8 H18 N3 O2 C[C@@...
ZN A:401;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
EDO A:403;
A:402;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
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 41 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 (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: 4WK; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 4WK 1 1
2 ALA VAL ALA 0.475 0.958333
3 GLN ILE ILE 0.431818 0.6875
4 ALA ILE ALA VAL 0.42 0.71875
Similar Ligands (3D)
Ligand no: 1; Ligand: 4WK; Similar ligands found: 108
No: Ligand Similarity coefficient
1 SER THR 0.9611
2 5ZZ 0.9328
3 791 0.9273
4 256 0.9236
5 ICT 0.9220
6 DAL DAL 0.9187
7 VAL VAL 0.9147
8 SYM 0.9141
9 FLC 0.9136
10 G8M 0.9095
11 CDV 0.9043
12 7A2 0.9041
13 KJM 0.9040
14 CIT 0.9033
15 LY0 0.9025
16 ALA ALA 0.9008
17 2B4 0.9003
18 NLG 0.9000
19 S2P 0.8999
20 DGL 0.8996
21 ALA LEU 0.8983
22 2D8 0.8974
23 HIS 0.8967
24 NLQ 0.8958
25 AVI 0.8954
26 MCO 0.8948
27 F12 0.8941
28 2PG 0.8938
29 GLY LEU 0.8933
30 APG 0.8931
31 1AL 0.8930
32 3MV 0.8926
33 NIG 0.8925
34 7UZ 0.8914
35 SLC 0.8914
36 787 0.8912
37 AFS 0.8903
38 C4L 0.8898
39 3CR 0.8897
40 6R8 0.8889
41 GLU 0.8888
42 0GY 0.8873
43 AVJ 0.8867
44 KDF 0.8863
45 KDO 0.8838
46 EER 0.8838
47 3AL 0.8834
48 KDG 0.8831
49 QBS 0.8827
50 GLY ASP 0.8825
51 HCA 0.8825
52 9SE 0.8813
53 TRC 0.8812
54 7Q1 0.8810
55 41K 0.8807
56 PHE 0.8794
57 8GL 0.8791
58 GLN 0.8787
59 MLE 0.8785
60 RAT 0.8775
61 B3U 0.8761
62 3MF 0.8755
63 5UK 0.8755
64 DMO 0.8754
65 CCB 0.8748
66 DLT 0.8745
67 XSP 0.8745
68 3LR 0.8736
69 OEM 0.8733
70 HJ7 0.8730
71 SAF 0.8729
72 S2T 0.8727
73 NCD 0.8722
74 9ON 0.8719
75 AOR 0.8713
76 B09 0.8707
77 ONL 0.8699
78 AN0 0.8695
79 FF3 0.8690
80 TRA 0.8680
81 EKN 0.8676
82 AEH 0.8675
83 AH8 0.8673
84 SKM 0.8673
85 XXG 0.8671
86 SC2 0.8670
87 ILE VAL 0.8667
88 M72 0.8663
89 DLY 0.8659
90 NQM 0.8656
91 NZ2 0.8646
92 NFA 0.8645
93 HL5 0.8640
94 0A9 0.8632
95 HL4 0.8632
96 CDT 0.8618
97 ZGL 0.8615
98 X1E 0.8613
99 2IT 0.8612
100 IVL 0.8610
101 KTA 0.8597
102 4A5 0.8568
103 XQB 0.8552
104 AL0 0.8552
105 ING 0.8540
106 GGL 0.8527
107 HNK 0.8525
108 NZ3 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5C83; Ligand: 4YN; 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: 5c83.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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