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Receptor
PDB id Resolution Class Description Source Keywords
4MTI 2.15 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF CIAP1 BIR3 BOUND TO T3258042 HOMO SAPIENS RING-TYPE ZINC FINGER LIGASE APOPTOSIS INHIBITOR
Ref.: DESIGN, SYNTHESIS, AND BIOLOGICAL ACTIVITIES OF NOV HEXAHYDROPYRAZINO[1,2-A]INDOLE DERIVATIVES AS POTEN INHIBITORS OF APOPTOSIS (IAP) PROTEINS ANTAGONISTS IMPROVED MEMBRANE PERMEABILITY ACROSS MDR1 EXPRESSI BIOORG.MED.CHEM. V. 21 7938
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:401;
A:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
2DX B:402;
A:402;
Valid;
Valid;
none;
none;
ic50 = 1.2 nM
539.709 C30 H45 N5 O4 CC[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MTI 2.15 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF CIAP1 BIR3 BOUND TO T3258042 HOMO SAPIENS RING-TYPE ZINC FINGER LIGASE APOPTOSIS INHIBITOR
Ref.: DESIGN, SYNTHESIS, AND BIOLOGICAL ACTIVITIES OF NOV HEXAHYDROPYRAZINO[1,2-A]INDOLE DERIVATIVES AS POTEN INHIBITORS OF APOPTOSIS (IAP) PROTEINS ANTAGONISTS IMPROVED MEMBRANE PERMEABILITY ACROSS MDR1 EXPRESSI BIOORG.MED.CHEM. V. 21 7938
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 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 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 = 28 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 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 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 = 28 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 19 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 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 ic50 = 970 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
Ligand no: 1; Ligand: 2DX; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 2DX 1 1
2 1YH 0.833333 0.954545
3 2DY 0.672269 0.955882
4 1Y0 0.57377 0.925373
5 1BG 0.563025 0.863636
6 1AQ 0.511278 0.878378
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MTI; Ligand: 2DX; Similar sites found with APoc: 129
This union binding pocket(no: 1) in the query (biounit: 4mti.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5L83 ASP TRP GLU ILE VAL None
2 1V25 ANP None
3 4J6W CTP None
4 2XI7 XI7 None
5 3KYG 5GP 5GP None
6 4IPH 1FJ None
7 1BC5 ACE ASN TRP GLU THR PHE None
8 6GNO XDI None
9 2RKN LP3 None
10 4WK1 2BA 1.73913
11 1NFS DED 1.73913
12 1IID NHM 2.6087
13 3WYJ H78 2.6087
14 6FA4 D1W 2.6087
15 5OCG 9R5 2.6087
16 1EBL COA 2.6087
17 6C6O ENG 2.6087
18 3E85 BSU 2.6087
19 5JKG 6LF 2.6087
20 3A7R LAQ 2.6087
21 3P2H NOO 2.6087
22 2CYE COA 2.6087
23 6C8X BVR 3.0303
24 1IYK MYA 3.47826
25 5F6U 5VK 4.34783
26 5MU6 MYA 4.34783
27 5MU6 KFK 4.34783
28 5YB7 ORN 4.34783
29 5YB7 FAD 4.34783
30 6DZN AE3 4.34783
31 5NKB 8ZT 4.34783
32 5IUW NAD 4.34783
33 5IUW IAC 4.34783
34 1OPK P16 4.34783
35 4IJR NDP 4.34783
36 5LYH 7B8 5.18135
37 4J7H TRH 5.21739
38 5DOZ NDP 5.21739
39 5DQ8 FLF 5.21739
40 3A5Y KAA 5.21739
41 4J7H TLO 5.21739
42 3NYQ MCA 5.21739
43 3NYQ AMP 5.21739
44 2H21 SAM 5.21739
45 5ZZ6 NAD 5.21739
46 1RDL MMA 5.30973
47 3PE2 E1B 6.08696
48 2I7N ACO 6.08696
49 4F7E 0SH 6.08696
50 4HWS 1B3 6.08696
51 12AS AMP 6.08696
52 3IES M24 6.08696
53 4TWP AXI 6.08696
54 1I1D 16G 6.08696
55 1I1D COA 6.08696
56 5LHT TIH 6.08696
57 5KJW 53C 6.08696
58 3ZV6 NAD 6.08696
59 4L9I 8PR 6.08696
60 5W4W 9WG 6.08696
61 4KBA 1QM 6.08696
62 5JJU AMP 6.08696
63 4PVD NDP 6.08696
64 3FIU AMP 6.08696
65 1B7Y FYA 6.08696
66 5JIC ADP 6.08696
67 1DCP HBI 6.73077
68 2YNE YNE 6.95652
69 2YNE NHW 6.95652
70 2YNC YNC 6.95652
71 4HWT 1B2 6.95652
72 4LH0 GLV 6.95652
73 3TAY MN0 6.95652
74 5XDT ZI7 6.95652
75 3GC8 B45 6.95652
76 4NV7 COA 6.95652
77 4DS0 A2G GAL NAG FUC 6.95652
78 4PZ2 NAD 6.95652
79 1GPM AMP 6.95652
80 4HDO GNP 6.95652
81 3ACL 3F1 7.09459
82 5BNS 4VM 7.82609
83 4L3L 5FI 7.82609
84 1U3D FAD 7.82609
85 1PN4 HDC 7.82609
86 2FP2 TSA 7.82609
87 6G9I CXX 8.69565
88 5X30 HCS 8.69565
89 3GZ8 APR 8.69565
90 4IGQ THR M3L GLN 9.56522
91 2IV3 UDP 9.56522
92 3VZ3 NAP 9.56522
93 5UKL SIX 9.67742
94 1WPY BTN 10.4348
95 3G5N PB2 11.3043
96 5NIU 8YZ 11.3043
97 5W8E ADE 11.3043
98 5U3F 7TS 11.3043
99 5NNS AKR 11.5556
100 1YB5 NAP 12.1739
101 1S4M LUM 12.1739
102 1JZN BGC GAL 12.1739
103 3NEM AMO 12.1739
104 5CPR 539 12.1739
105 2POC UD1 12.1739
106 3P7G MAN 13.0137
107 5I60 67W 13.0435
108 4WO4 JLS 13.0435
109 3A5Z KAA 13.0435
110 5VC5 96M 13.913
111 1XL8 OCB 14.7826
112 1BZY IMU 14.7826
113 2OJW ADP 15.6522
114 5CJ3 52G 16.5217
115 3T4L ZEA 17.3913
116 4PO2 ASN ARG LEU LEU LEU THR GLY 17.3913
117 5FUI APY 18.2609
118 5C5H 4YB 18.2609
119 1MWH GTG 19.1304
120 6GNA FAD 20
121 4UWJ 7L5 20.8696
122 4UWJ MYA 20.8696
123 2J4D FAD 21.7391
124 2RDE C2E 22.6087
125 4C2X NHW 26.9565
126 3UEC ALA ARG TPO LYS 27.8261
127 3IWD M2T 27.9412
128 2WSA 646 32.1739
129 2WSA MYA 32.1739
Pocket No.: 2; Query (leader) PDB : 4MTI; Ligand: 2DX; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 4mti.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1O44 852 None
2 5KK4 44E None
3 4GK9 MAN BMA MAN MAN MAN 2.6087
4 6C8T EQJ 3.47826
5 1DNP FAD 3.47826
6 6C92 EQJ 3.47826
7 5J75 6GQ 3.47826
8 2VL1 GLY GLY 4.34783
9 5XVG 8FX 4.34783
10 5EIB GTP 4.34783
11 5YGE ACO 4.34783
12 2WYA HMG 4.34783
13 6GW1 CHO 4.34783
14 3EFS BTN 5.15021
15 3L9R L9Q 6.08696
16 5XDT MB3 6.95652
17 4ONA UW1 6.95652
18 3HUJ AGH 8.69565
19 5ALC TIQ 10.4348
20 2DXU BT5 10.4348
21 1VA6 ADP 10.4348
22 1JQ3 AAT 10.4348
23 3DLG GWE 10.4348
24 6ACS CIT 12.1739
25 5TVJ COA 13.0435
26 5TVJ 7LF 13.0435
27 3KYF 5GP 5GP 13.913
28 6ALW BNV 19.1304
29 6ALW BMJ 19.1304
30 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 21.0526
31 5JGA 6KC 21.7391
32 4DQ2 BTX 31.3043
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