Receptor
PDB id Resolution Class Description Source Keywords
2A8H 2.3 Å EC: 3.4.24.86 CRYSTAL STRUCTURE OF CATALYTIC DOMAIN OF TACE WITH THIOMORPHOLINE SULFONAMIDE HYDROXAMATE INHIBITOR HOMO SAPIENS TACE/ADAM-17 TACE-INHIBITOR COMPLEX ZN-ENDOPEPTIDASE HYDROLASE
Ref.: ACETYLENIC TACE INHIBITORS. PART 3: THIOMORPHOLINE SULFONAMIDE HYDROXAMATES. BIOORG.MED.CHEM.LETT. V. 16 1605 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4NH A:158;
B:159;
Valid;
Valid;
none;
none;
ic50 = 67 nM
413.512 C17 H23 N3 O5 S2 CC1([...
ZN A:486;
B:486;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FV5 2.1 Å EC: 3.4.24.86 CRYSTAL STRUCTURE OF TACE IN COMPLEX WITH IK682 HOMO SAPIENS TACE ADAM17 ZN-ENDOPEPTIDASE HYDROLASE
Ref.: IK682, A TIGHT BINDING INHIBITOR OF TACE. ARCH.BIOCHEM.BIOPHYS. V. 451 43 2006
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3E8R - INN C19 H37 N5 O5 CC(C)C[C@H....
2 3EWJ Ki = 143 nM 642 C29 H24 N2 O4 c1ccc(cc1)....
3 2FV5 Ki ~ 0.03 nM 541 C25 H27 N3 O4 Cc1cc(c2cc....
4 1ZXC ic50 = 8 nM IH6 C17 H22 N2 O5 S2 CC#CCOc1cc....
5 3KME Ki = 96 nM Z59 C19 H22 N2 O4 S c1ccc(cc1)....
6 2A8H ic50 = 67 nM 4NH C17 H23 N3 O5 S2 CC1([C@@H]....
7 2FV9 ic50 = 60 nM 002 C23 H35 N3 O6 CC[C@H](C)....
8 3L0T - Z94 C11 H11 N3 O3 CC(=O)Nc1c....
9 3LEA Ki = 0.77 nM Z93 C24 H19 N4 O4 COc1ccc2c(....
10 3LGP Ki = 2 nM 50X C28 H26 Cl F3 N4 O4 S c1ccc2c(c1....
11 2I47 ic50 = 2.2 nM KGY C22 H27 N3 O8 S2 CC#CCOc1cc....
12 3B92 Ki = 10 nM 440 C13 H16 O3 S2 CC#CCOc1cc....
13 3KMC Ki = 400 nM 403 C20 H24 Cl N3 O4 S c1ccc(c(c1....
14 3LE9 Ki = 6 nM 727 C18 H16 N4 O4 COc1ccc2c(....
15 3G42 ic50 = 0.14 uM 792 C22 H22 N2 O5 S CC#CCOc1cc....
16 3EDZ - INN C19 H37 N5 O5 CC(C)C[C@H....
17 2DDF ic50 = 41 nM INN C19 H37 N5 O5 CC(C)C[C@H....
18 2OI0 Ki = 28 nM 283 C14 H17 N O3 S2 CC#CCOc1cc....
19 3L0V Ki = 23 nM 724 C13 H14 N4 O4 C[C@]1(C(=....
20 3O64 Ki = 0.4 nM 786 C24 H30 N6 O6 S2 C[C@H](c1c....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3E8R - INN C19 H37 N5 O5 CC(C)C[C@H....
2 3EWJ Ki = 143 nM 642 C29 H24 N2 O4 c1ccc(cc1)....
3 2FV5 Ki ~ 0.03 nM 541 C25 H27 N3 O4 Cc1cc(c2cc....
4 1ZXC ic50 = 8 nM IH6 C17 H22 N2 O5 S2 CC#CCOc1cc....
5 3KME Ki = 96 nM Z59 C19 H22 N2 O4 S c1ccc(cc1)....
6 2A8H ic50 = 67 nM 4NH C17 H23 N3 O5 S2 CC1([C@@H]....
7 2FV9 ic50 = 60 nM 002 C23 H35 N3 O6 CC[C@H](C)....
8 3L0T - Z94 C11 H11 N3 O3 CC(=O)Nc1c....
9 3LEA Ki = 0.77 nM Z93 C24 H19 N4 O4 COc1ccc2c(....
10 3LGP Ki = 2 nM 50X C28 H26 Cl F3 N4 O4 S c1ccc2c(c1....
11 2I47 ic50 = 2.2 nM KGY C22 H27 N3 O8 S2 CC#CCOc1cc....
12 3B92 Ki = 10 nM 440 C13 H16 O3 S2 CC#CCOc1cc....
13 3KMC Ki = 400 nM 403 C20 H24 Cl N3 O4 S c1ccc(c(c1....
14 3LE9 Ki = 6 nM 727 C18 H16 N4 O4 COc1ccc2c(....
15 3G42 ic50 = 0.14 uM 792 C22 H22 N2 O5 S CC#CCOc1cc....
16 3EDZ - INN C19 H37 N5 O5 CC(C)C[C@H....
17 2DDF ic50 = 41 nM INN C19 H37 N5 O5 CC(C)C[C@H....
18 2OI0 Ki = 28 nM 283 C14 H17 N O3 S2 CC#CCOc1cc....
19 3L0V Ki = 23 nM 724 C13 H14 N4 O4 C[C@]1(C(=....
20 3O64 Ki = 0.4 nM 786 C24 H30 N6 O6 S2 C[C@H](c1c....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3E8R - INN C19 H37 N5 O5 CC(C)C[C@H....
2 3EWJ Ki = 143 nM 642 C29 H24 N2 O4 c1ccc(cc1)....
3 2FV5 Ki ~ 0.03 nM 541 C25 H27 N3 O4 Cc1cc(c2cc....
4 1ZXC ic50 = 8 nM IH6 C17 H22 N2 O5 S2 CC#CCOc1cc....
5 3KME Ki = 96 nM Z59 C19 H22 N2 O4 S c1ccc(cc1)....
6 2A8H ic50 = 67 nM 4NH C17 H23 N3 O5 S2 CC1([C@@H]....
7 2FV9 ic50 = 60 nM 002 C23 H35 N3 O6 CC[C@H](C)....
8 3L0T - Z94 C11 H11 N3 O3 CC(=O)Nc1c....
9 3LEA Ki = 0.77 nM Z93 C24 H19 N4 O4 COc1ccc2c(....
10 3LGP Ki = 2 nM 50X C28 H26 Cl F3 N4 O4 S c1ccc2c(c1....
11 2I47 ic50 = 2.2 nM KGY C22 H27 N3 O8 S2 CC#CCOc1cc....
12 3B92 Ki = 10 nM 440 C13 H16 O3 S2 CC#CCOc1cc....
13 3KMC Ki = 400 nM 403 C20 H24 Cl N3 O4 S c1ccc(c(c1....
14 3LE9 Ki = 6 nM 727 C18 H16 N4 O4 COc1ccc2c(....
15 3G42 ic50 = 0.14 uM 792 C22 H22 N2 O5 S CC#CCOc1cc....
16 3EDZ - INN C19 H37 N5 O5 CC(C)C[C@H....
17 2DDF ic50 = 41 nM INN C19 H37 N5 O5 CC(C)C[C@H....
18 2OI0 Ki = 28 nM 283 C14 H17 N O3 S2 CC#CCOc1cc....
19 3L0V Ki = 23 nM 724 C13 H14 N4 O4 C[C@]1(C(=....
20 3O64 Ki = 0.4 nM 786 C24 H30 N6 O6 S2 C[C@H](c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4NH 1 1
2 IH6 0.802632 0.963415
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FV5; Ligand: 541; Similar sites found: 86
This union binding pocket(no: 1) in the query (biounit: 2fv5.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N1X 8HH 0.0001121 0.49118 None
2 2ZL4 ALA ALA ALA ALA 0.008378 0.44186 None
3 4F4S EFO 0.01318 0.42977 None
4 5HCN DAO 0.009888 0.43643 1.53257
5 4DV8 0LX 0.001208 0.42241 1.53257
6 2X1L MET 0.03303 0.40764 1.53257
7 3KU0 ADE 0.02166 0.41573 1.59363
8 4YFY 1YJ 0.01286 0.40698 1.9685
9 3E3U NVC 0.000002686 0.59117 2.03046
10 1EJ4 M7G 0.01807 0.43108 2.10526
11 5DCH 1YO 0.04794 0.40175 2.60417
12 5UC9 MYR 0.01795 0.4245 2.65487
13 1JS8 MAN MAN BMA 0.02242 0.414 2.68199
14 5KDX GAL TNR 0.03361 0.41179 2.68199
15 2D24 XYS XYS 0.04518 0.40108 2.68199
16 5KAX RHQ 0.04528 0.40099 3.01205
17 3B9Z CO2 0.00583 0.47268 3.06513
18 3SQP 3J8 0.01431 0.43377 3.06513
19 3UWB BB2 0.0006401 0.45062 3.24675
20 1NF8 BOG 0.02921 0.41195 3.38164
21 5JF2 SF7 0.00001111 0.54224 3.43137
22 4AR8 IP8 GLY PRO ALA 0.0001738 0.4985 3.44828
23 3SVJ 4LI 0.00002625 0.43905 3.44828
24 2WPB ZZI 0.03443 0.40743 3.44828
25 3M6P BB2 0.00002504 0.42182 3.62694
26 3G6N MET ALA SER 0.0004551 0.5074 3.66492
27 3R9V DXC 0.009223 0.44092 3.83142
28 4CA5 3EF 0.001694 0.43146 3.83142
29 5CX8 TG6 0.02503 0.41358 3.83142
30 3RET SAL 0.02052 0.40403 3.9604
31 4ZW3 4S9 0.0004906 0.43741 4.21456
32 4RW3 TDA 0.002036 0.46804 4.5977
33 4RW3 PLM 0.02498 0.42029 4.5977
34 2OKL BB2 0.000006966 0.43808 4.86486
35 5A3Y VAL LYS 0.01796 0.42513 4.98084
36 4TMN 0PK 0.002893 0.41952 4.98084
37 2ZXG S23 0.0009231 0.40638 4.98084
38 3KP6 SAL 0.01593 0.43668 5.29801
39 4WZV E40 0.000000124 0.53784 5.625
40 5UGW GSH 0.0009598 0.50984 5.71429
41 2TCL RO4 0.00000004369 0.52587 5.91716
42 5V4R MGT 0.000427 0.51779 6.17284
43 3G5K BB2 0.000006476 0.42962 6.55738
44 4DR9 BB2 0.000002608 0.4443 6.77083
45 2V5E SCR 0.04346 0.41832 6.93069
46 1FBL HTA 0.00000002124 0.4842 7.27969
47 4YSX E23 0.03351 0.40806 7.27969
48 5K53 STE 0.01106 0.40365 7.27969
49 4GQL R47 0.000001133 0.49205 7.54717
50 2J83 BAT 0.000005481 0.45447 7.66284
51 5L44 K26 0.01017 0.41517 7.66284
52 5LX9 OLA 0.02079 0.40044 7.66284
53 1Q3A NGH 0.0000009547 0.43509 7.87879
54 1ZVX FIN 0.00000005695 0.58822 7.97546
55 2CB8 MYA 0.0168 0.42711 8.04598
56 1HFS L04 0.0000001085 0.5735 8.125
57 1RM8 BAT 0.0000001431 0.44385 8.28402
58 1S17 GNR 0.00003725 0.51852 8.33333
59 4UCC ZKW 0.009802 0.43977 8.58369
60 1Q1Y BB2 0.00001011 0.42121 8.90052
61 5TVF CGQ 0.02452 0.41121 9.1954
62 3DGY 2GP 0.0446 0.40118 9.27835
63 5CHR 4NC 0.02726 0.41497 10.219
64 4K90 MLA 0.02881 0.41346 10.2326
65 3WV1 WHH 0.0000001912 0.58017 10.5263
66 1WS1 BB2 0.000001676 0.59342 10.8974
67 2VJ8 HA2 0.002463 0.41624 11.1111
68 5OCA 9QZ 0.01043 0.45302 11.9048
69 2VWA PTY 0.003778 0.46458 12.8713
70 1RL4 BRR 0.0005354 0.50366 13.0268
71 1LQY BB2 0.000001989 0.58278 13.0435
72 1YP1 LYS ASN LEU 0.00000001328 0.46535 15.3465
73 1G27 BB1 0.000006626 0.55238 16.6667
74 5LWY OLA 0.008279 0.41246 16.8067
75 1MMQ RRS 0.0000001496 0.49505 20.5882
76 5T46 MGP 0.03072 0.41816 21.2121
77 1R55 097 0.00000001182 0.47636 23.8318
78 1KUK PCA LYS TRP 0.000000006161 0.4992 24.6305
79 5BXV MGP 0.02365 0.4201 27.2727
80 2W14 WR2 0.0000000001704 0.5522 35.1485
81 4WKI 3PW 0.000000000132 0.81115 35.249
82 4AIG FLX 0.00000001496 0.4841 35.3234
83 3Q2H QHF 0.0000000005607 0.73628 37.931
84 1ATL 0QI 0.000000002633 0.57896 39.1089
85 4DD8 BAT 0.000000005542 0.46801 42.3077
86 3HY9 098 0.0000000008328 0.56453 43.4389
Pocket No.: 2; Query (leader) PDB : 2FV5; Ligand: 541; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 2fv5.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.03231 0.40498 None
2 4G8R 96P 0.02511 0.4163 3.44828
3 2Z9I GLY ALA THR VAL 0.03507 0.40978 3.44828
4 3JRX S1A 0.0065 0.41938 4.21456
5 3R4S SIA 0.01693 0.42492 5.36398
6 3ZVS MLI 0.00001167 0.40449 7.5
7 4ZBY URA 0.02251 0.41954 14.9485
8 4IN9 SER TRP PHE PRO 0.0000003275 0.41484 15.0602
9 1FQJ ALF 0.03382 0.40645 19.0476
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