Receptor
PDB id Resolution Class Description Source Keywords
3Q2H 2.33 Å EC: 3.4.24.- ADAMTS1 IN COMPLEX WITH N-HYDROXYFORMAMIDE INHIBITORS OF ADA HOMO SAPIENS ADAMTS1 ZN-METALLOPROTEASE DISINTEGRIN METALLOPROTEINASE THROMBOSPONDIN MOTIFS HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: THE DESIGN AND SYNTHESIS OF NOVEL N-HYDROXYFORMAMID INHIBITORS OF ADAM-TS4 FOR THE TREATMENT OF OSTEOAR BIOORG.MED.CHEM.LETT. V. 21 1376 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:501;
A:502;
A:602;
B:605;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
MG A:610;
A:621;
B:616;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NA A:701;
A:703;
B:702;
B:704;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
NI A:503;
A:504;
A:601;
A:607;
A:609;
A:611;
A:612;
A:613;
A:615;
B:604;
B:606;
B:617;
B:618;
B:619;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
QHF A:1;
B:2;
Valid;
Valid;
none;
none;
ic50 = 0.69 nM
511.61 C23 H34 F N5 O5 S Cc1c(...
ZN A:401;
B:402;
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
3Q2H 2.33 Å EC: 3.4.24.- ADAMTS1 IN COMPLEX WITH N-HYDROXYFORMAMIDE INHIBITORS OF ADA HOMO SAPIENS ADAMTS1 ZN-METALLOPROTEASE DISINTEGRIN METALLOPROTEINASE THROMBOSPONDIN MOTIFS HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: THE DESIGN AND SYNTHESIS OF NOVEL N-HYDROXYFORMAMID INHIBITORS OF ADAM-TS4 FOR THE TREATMENT OF OSTEOAR BIOORG.MED.CHEM.LETT. V. 21 1376 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3Q2H ic50 = 0.69 nM QHF C23 H34 F N5 O5 S Cc1c(c(on1....
2 2JIH - 097 C15 H29 N3 O5 CC(C)C[C@H....
3 3Q2G ic50 = 3.5 nM QGF C23 H29 Cl2 F N4 O5 S C[C@@H](C[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3Q2H ic50 = 0.69 nM QHF C23 H34 F N5 O5 S Cc1c(c(on1....
2 2JIH - 097 C15 H29 N3 O5 CC(C)C[C@H....
3 3Q2G ic50 = 3.5 nM QGF C23 H29 Cl2 F N4 O5 S C[C@@H](C[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKE ic50 = 8 nM 3PU C16 H11 Cl N4 O4 S c1cc2c(cc1....
2 4WK7 ic50 = 74 nM 3PQ C13 H14 Cl N3 O4 C[C@]1(C(=....
3 4WKI ic50 = 5 nM 3PW C17 H14 Cl N5 O4 Cn1ccnc1[C....
4 3HY9 ic50 = 17 nM 098 C24 H29 N3 O5 c1ccc2c(c1....
5 3HYG ic50 = 93 nM 099 C20 H22 N2 O5 c1ccc2c(c1....
6 3B8Z ic50 = 0.29 uM 294 C19 H18 F3 N O6 S c1cc(ccc1C....
7 3HY7 ic50 = 106 nM 097 C15 H29 N3 O5 CC(C)C[C@H....
8 3LJT ic50 = 129 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
9 3Q2H ic50 = 0.69 nM QHF C23 H34 F N5 O5 S Cc1c(c(on1....
10 2JIH - 097 C15 H29 N3 O5 CC(C)C[C@H....
11 3Q2G ic50 = 3.5 nM QGF C23 H29 Cl2 F N4 O5 S C[C@@H](C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QHF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 QHF 1 1
2 QGF 0.504673 0.898876
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3Q2H; Ligand: QHF; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 3q2h.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XQ0 BES 0.0001773 0.42705 1.6835
2 3UWB BB2 0.00006083 0.46175 1.94805
3 3SVJ 4LI 0.00006172 0.49311 1.97044
4 3ZJX BOG 0.01357 0.41711 2.07612
5 3G5K BB2 0.00002319 0.49215 2.18579
6 2EW5 Y12 0.004505 0.40839 2.20994
7 4GAA BES 0.0001942 0.45402 2.3569
8 1FBL HTA 0.0000002506 0.54555 2.6936
9 3SQP 3J8 0.02848 0.40059 2.6936
10 2OKL BB2 0.00002163 0.50053 2.7027
11 3R9V DXC 0.01023 0.42158 2.7972
12 5UGW GSH 0.001096 0.47064 2.85714
13 4KX8 L2O VAL VAL ASP 0.001163 0.43573 3.0303
14 5V4R MGT 0.0007824 0.48639 3.08642
15 1RL4 BRR 0.0002134 0.50581 3.19149
16 1S17 GNR 0.00002282 0.50693 3.33333
17 4ARF IP8 GLY PRO ALA 0.0006098 0.43324 3.367
18 3AHO 3A2 0.007719 0.40683 3.367
19 4CA5 3EF 0.003456 0.44881 3.7037
20 4XMF HSM 0.02438 0.42111 3.80435
21 2VJ8 HA2 0.0006161 0.47526 4.0404
22 3UOY NAP 0.04609 0.40403 4.0404
23 1ZVX FIN 0.000000266 0.62339 4.29448
24 3DBK RDF 0.003974 0.41073 4.3771
25 1WS1 BB2 0.000002031 0.56594 4.48718
26 4DR9 BB2 0.000002896 0.52903 4.6875
27 2TCL RO4 0.00000006488 0.61942 4.73373
28 3ZVS MLI 0.00004136 0.45409 5
29 4AR8 IP8 GLY PRO ALA 0.0002121 0.47539 5.05051
30 4QHP 32Q 0.005914 0.40699 5.05051
31 5CHR 4NC 0.01312 0.41557 5.10949
32 4JD0 1KH 0.01773 0.41011 5.17928
33 4DV8 0LX 0.0001499 0.49724 5.38721
34 2ZXG S23 0.0007463 0.45342 5.38721
35 1Q3A NGH 0.0000009294 0.51146 5.45455
36 1HFS L04 0.0000002728 0.61903 5.625
37 4WZV E40 0.000002298 0.56256 5.625
38 4GQL R47 0.0000006002 0.44831 5.66038
39 1MMQ RRS 0.0000001898 0.58708 5.88235
40 2VWA PTY 0.003457 0.4486 5.94059
41 1G27 BB1 0.00001214 0.5187 5.95238
42 5KDX GAL TNR 0.01428 0.41618 6.06061
43 5JBE MAL 0.01904 0.41158 6.06061
44 3M6P BB2 0.000008046 0.51841 6.21762
45 3G6N MET ALA SER 0.0006408 0.48157 6.28272
46 3E3U NVC 0.00001177 0.53844 6.59898
47 5JF2 SF7 0.00006167 0.48841 6.86275
48 1LQY BB2 0.000004639 0.54307 7.6087
49 4IN9 SER TRP PHE PRO 0.00002782 0.4281 7.83133
50 4JE7 BB2 0.000511 0.44899 8.62944
51 1QJI PKF 0.0006569 0.4326 9
52 4ZW3 4S9 0.0001713 0.49459 11.1111
53 1Q1Y BB2 0.00004584 0.47383 12.5654
54 2FV5 541 0.0000000005607 0.73628 37.931
55 1BKC INN 0.000000002761 0.62351 39.0625
56 1ATL 0QI 0.000000005087 0.67372 48.0198
57 4AIG FLX 0.00000001913 0.5847 48.7562
58 1KUK PCA LYS TRP 0.00000001554 0.60108 49.7537
Pocket No.: 2; Query (leader) PDB : 3Q2H; Ligand: QHF; Similar sites found: 22
This union binding pocket(no: 2) in the query (biounit: 3q2h.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4P6X HCY 0.01594 0.40192 0.784314
2 1SR7 MOF 0.0158 0.40093 1.9305
3 5L44 K26 0.009847 0.40055 2.0202
4 3TL1 JRO 0.02389 0.40155 2.51572
5 2Z9I GLY ALA THR VAL 0.02523 0.40522 2.6936
6 5BVE 4VG 0.04443 0.40073 2.6936
7 4B52 RDF 0.001885 0.40956 3.0303
8 1K7L 544 0.01007 0.40318 3.125
9 1RL4 BL5 0.007627 0.4387 3.19149
10 3CV2 COA 0.02074 0.40424 3.7037
11 2I0G I0G 0.03507 0.40038 3.89105
12 1R6D NAD 0.03643 0.4024 4.7138
13 2R4V GSH 0.02629 0.4074 6.47773
14 2E2R 2OH 0.01286 0.40846 6.55738
15 3CQL NAG 0.006606 0.43474 6.58436
16 1I2B NAD 0.04136 0.40035 6.73401
17 5TVF PUT 0.01579 0.41505 7.05882
18 5F1R 42O 0.0103 0.40276 9.2827
19 4OKD GLC GLC GLC 0.02485 0.40078 10.7744
20 1SBR VIB 0.0005549 0.40549 11
21 5G5G FAD 0.02507 0.40177 12.7946
22 1XVB BHL 0.02191 0.40179 22.3529
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