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Receptor
PDB id Resolution Class Description Source Keywords
4KJU 1.6 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP-BIR2 WITH A BOUND BENZODIAZEPINONE INHIBITOR. HOMO SAPIENS XIAP INHIBITORS BIR2 BENZODIAZEPINONE ONCOLOGY CASPASE APOPTOSIS-APOPTOSIS INHIBITOR COMPLEX
Ref.: OPTIMIZATION OF BENZODIAZEPINONES AS SELECTIVE INHI THE X-LINKED INHIBITOR OF APOPTOSIS PROTEIN (XIAP) BACULOVIRUS IAP REPEAT (BIR2) DOMAIN. J.MED.CHEM. V. 56 7788 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN C:501;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
1RH A:502;
Valid;
none;
ic50 = 0.006 uM
551.636 C32 H33 N5 O4 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KJU 1.6 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP-BIR2 WITH A BOUND BENZODIAZEPINONE INHIBITOR. HOMO SAPIENS XIAP INHIBITORS BIR2 BENZODIAZEPINONE ONCOLOGY CASPASE APOPTOSIS-APOPTOSIS INHIBITOR COMPLEX
Ref.: OPTIMIZATION OF BENZODIAZEPINONES AS SELECTIVE INHI THE X-LINKED INHIBITOR OF APOPTOSIS PROTEIN (XIAP) BACULOVIRUS IAP REPEAT (BIR2) DOMAIN. J.MED.CHEM. V. 56 7788 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 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
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 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 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
9 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
10 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ 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: 1RH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1RH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KJU; Ligand: 1RH; Similar sites found with APoc: 84
This union binding pocket(no: 1) in the query (biounit: 4kju.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3BXF FBP None
2 5VM6 9EG None
3 3BXF 13P None
4 5UAV NDP None
5 5UAV TFB None
6 3DDC GNP None
7 4NS0 PIO None
8 1GUA GNP None
9 3E70 GDP None
10 1N1D C2G None
11 2E2R 2OH None
12 1CZI PRO PHI SMC NOR None
13 4J6W CTP None
14 6AY3 C3J None
15 3K9U ACO None
16 4DXD GDP 0.757576
17 2YNC YNC 2.32558
18 1JIL 485 2.32558
19 2C5L GTP 2.5641
20 6FA4 GNP 3.48837
21 2EW5 Y12 3.48837
22 5OCG GNP 3.48837
23 4PJT 2YQ 3.48837
24 4PO2 ASN ARG LEU LEU LEU THR GLY 3.48837
25 3NTY 5P3 3.48837
26 3NTY NAP 3.48837
27 5O2Z FLC 3.48837
28 3IO3 ADP 3.48837
29 5OYH T99 4.14508
30 6BXL SAM 4.65116
31 3NTA COA 4.65116
32 3BC1 GNP 5.08475
33 1VLJ NAP 5.81395
34 4OOP DUP 5.81395
35 4ZY1 4U5 5.81395
36 1W8S FBP 5.81395
37 1W5F G2P 6.97674
38 4COL DTP 6.97674
39 6D5H GNP 6.97674
40 6D5L GNP 6.97674
41 6D5J GNP 6.97674
42 6D59 GNP 6.97674
43 6BVL GNP 6.97674
44 1NVV GNP 6.97674
45 6D56 GNP 6.97674
46 1T3Q MCN 6.97674
47 6D5G GNP 6.97674
48 6BVJ GNP 6.97674
49 6BVI GNP 6.97674
50 6BVM GNP 6.97674
51 6BVK GNP 6.97674
52 5IH9 6BF 6.97674
53 5EYP GDP 8.13953
54 5DK4 5BX 8.13953
55 4QLX KTC 8.13953
56 5EIB GTP 8.13953
57 1IYK MYA 8.13953
58 1JAY NAP 8.13953
59 4RGQ NDP 9.30233
60 4DOO DAO 9.30233
61 2UZI GTP 10.4651
62 5DEP UD1 10.4651
63 5XNC N4P 10.4651
64 4K81 GTP 11.6279
65 2ZXG S23 11.6279
66 4RPL FAD 12.7907
67 4RPL 3UC 12.7907
68 4HDO GNP 12.7907
69 3RYC GTP 12.7907
70 1WK9 TSB 12.7907
71 2OHH FMN 13.9535
72 4JBI NDP 15.1163
73 1FIQ SAL 15.1163
74 1FIQ MTE 15.1163
75 1PVC ILE SER GLU VAL 16.2791
76 3HRD MCN 16.2791
77 5H62 UDP 16.2791
78 5W0E 9U4 17.4419
79 1QKQ MAN 20.9302
80 4GU5 FAD 22.093
81 5VW2 FDA 31.3953
82 5VW2 NAP 31.3953
83 3HL4 CDC 36.0465
84 3UEC ALA ARG TPO LYS 45.3488
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