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 34 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 23 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 (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: 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: 74
This union binding pocket(no: 1) in the query (biounit: 4mti.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2I0D MUT 0.007804 0.47212 None
2 5L83 ASP TRP GLU ILE VAL 0.003042 0.44216 None
3 3SUD SUE 0.01941 0.42543 None
4 4J6W CTP 0.02535 0.41734 None
5 2XI7 XI7 0.003106 0.41549 None
6 4IPH 1FJ 0.02608 0.41004 None
7 1BC5 ACE ASN TRP GLU THR PHE 0.01179 0.40606 None
8 2RKN LP3 0.02036 0.40084 None
9 1NFS DED 0.01915 0.40483 1.73913
10 3WYJ H78 0.01529 0.45376 2.6087
11 1IID NHM 0.008813 0.45185 2.6087
12 4DSU BZI 0.002776 0.42184 2.6087
13 5JKG 6LF 0.03677 0.41576 2.6087
14 3A7R LAQ 0.03237 0.41572 2.6087
15 3P2H NOO 0.01306 0.41411 2.6087
16 5IVE 6E8 0.0455 0.40228 3.47826
17 5F6U 5VK 0.0002128 0.44273 4.34783
18 4XTX 590 0.03081 0.41278 4.34783
19 5LYH 7B8 0.02393 0.421 5.18135
20 3A5Y KAA 0.02141 0.41256 5.21739
21 4J7H TLO 0.02365 0.40711 5.21739
22 3NYQ MCA 0.04215 0.40638 5.21739
23 3NYQ AMP 0.04526 0.40504 5.21739
24 2WZ5 MET 0.0003879 0.40289 5.21739
25 2H21 SAM 0.02823 0.40177 5.21739
26 2I7N ACO 0.004016 0.44754 6.08696
27 4TWP AXI 0.04009 0.42838 6.08696
28 12AS AMP 0.01337 0.42771 6.08696
29 3IES M24 0.02103 0.42578 6.08696
30 5KJW 53C 0.003965 0.41385 6.08696
31 4L9I 8PR 0.01535 0.40966 6.08696
32 5W4W 9WG 0.02676 0.40861 6.08696
33 5JJU AMP 0.01531 0.40509 6.08696
34 4PVD NDP 0.03673 0.40477 6.08696
35 2YNE NHW 0.02765 0.4477 6.95652
36 2YNE YNE 0.02765 0.4477 6.95652
37 2YNC YNC 0.009064 0.44694 6.95652
38 4HWT 1B2 0.009274 0.42646 6.95652
39 4LH0 GLV 0.02617 0.42317 6.95652
40 3TAY MN0 0.02039 0.41643 6.95652
41 5XDT ZI7 0.02265 0.41536 6.95652
42 4DS0 A2G GAL NAG FUC 0.003217 0.40844 6.95652
43 4HDO GNP 0.04079 0.40038 6.95652
44 3ACL 3F1 0.00884 0.42341 7.09459
45 4L3L 5FI 0.03587 0.40647 7.82609
46 1U3D FAD 0.03868 0.40472 7.82609
47 2FP2 TSA 0.02598 0.40059 7.82609
48 3UH0 TSB 0.02195 0.4133 8.69565
49 3GZ8 APR 0.02246 0.4085 8.69565
50 2C4I BTN 0.02379 0.40017 8.69565
51 2VEZ ACO 0.01987 0.42141 9.56522
52 2VEZ G6P 0.02092 0.42141 9.56522
53 4IGQ THR M3L GLN 0.01378 0.41747 9.56522
54 5UKL SIX 0.01833 0.41982 9.67742
55 3G5N PB2 0.03338 0.44147 11.3043
56 5W8E ADE 0.04827 0.40361 11.3043
57 1YB5 NAP 0.02641 0.41912 12.1739
58 1S4M LUM 0.02385 0.41338 12.1739
59 5CPR 539 0.0169 0.40061 12.1739
60 3P7G MAN 0.01545 0.41065 13.0137
61 3A5Z KAA 0.02766 0.40846 13.0435
62 5VC5 96M 0.03308 0.40794 13.913
63 5CJ3 52G 0.02275 0.41775 16.5217
64 5C5H 4YB 0.0256 0.41299 18.2609
65 1ED4 IPU 0.03106 0.46255 19.1304
66 1MWH GTG 0.01927 0.40208 19.1304
67 4UWJ 7L5 0.04643 0.42415 20.8696
68 4UWJ MYA 0.04643 0.42415 20.8696
69 2J4D FAD 0.04102 0.40286 21.7391
70 2RDE C2E 0.009389 0.4176 22.6087
71 4C2X NHW 0.0114 0.44531 26.9565
72 3UEC ALA ARG TPO LYS 0.000001133 0.60775 27.8261
73 2WSA 646 0.01932 0.45663 32.1739
74 2WSA MYA 0.01932 0.45663 32.1739
Pocket No.: 2; Query (leader) PDB : 4MTI; Ligand: 2DX; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 4mti.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O44 852 0.03705 0.41302 None
2 4GK9 MAN BMA MAN MAN MAN 0.009621 0.40167 2.6087
3 1DNP FAD 0.03219 0.40659 3.47826
4 5J75 6GQ 0.01864 0.40332 3.47826
5 2X4Z X4Z 0.02504 0.41827 4.34783
6 2WYA HMG 0.03482 0.40831 4.34783
7 3EFS BTN 0.02271 0.40268 5.15021
8 1EM6 CP4 0.02611 0.45226 6.08696
9 3L9R L9Q 0.04998 0.40191 6.08696
10 3SXF BK5 0.02153 0.42183 6.95652
11 5XDT MB3 0.04514 0.40433 6.95652
12 3HUJ AGH 0.04138 0.41716 8.69565
13 5ALC TIQ 0.01389 0.42601 10.4348
14 1NB9 ADP 0.02319 0.42421 13.913
15 1NB9 RBF 0.02319 0.42421 13.913
16 3KYF 5GP 5GP 0.001814 0.41831 13.913
17 5JGA 6KC 0.04935 0.40008 21.7391
18 5EW9 5VC 0.04989 0.43615 28.6957
19 4DQ2 BTX 0.02575 0.41301 31.3043
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