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Receptor
PDB id Resolution Class Description Source Keywords
1Q3A 2.1 Å EC: 3.4.24.22 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MATRIX METALLOPROTEINASE 10 HOMO SAPIENS MMP-10 METALLOPROTEINASE INHIBITORS NNGH STROMELYSIN-2 HYDROXAMIC ACID HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MATRIX METALLOPROTEINASE 10. J.MOL.BIOL. V. 336 707 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:466;
A:467;
A:468;
B:471;
B:472;
B:473;
C:476;
C:477;
C:478;
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;
submit data
40.078 Ca [Ca+2...
NGH A:480;
B:479;
C:481;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
316.373 C13 H20 N2 O5 S CC(C)...
ZN A:464;
A:465;
B:469;
B:470;
C:474;
C:475;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Q3A 2.1 Å EC: 3.4.24.22 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MATRIX METALLOPROTEINASE 10 HOMO SAPIENS MMP-10 METALLOPROTEINASE INHIBITORS NNGH STROMELYSIN-2 HYDROXAMIC ACID HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MATRIX METALLOPROTEINASE 10. J.MOL.BIOL. V. 336 707 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1Q3A - NGH C13 H20 N2 O5 S CC(C)C[N@]....
70% Homology Family (130)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1D8M - BBH C19 H21 N3 O6 S COc1ccc(cc....
2 1BIW ic50 = 104 nM S80 C20 H37 N3 O6 CC(C)C[C@H....
3 4DPE - NGH C13 H20 N2 O5 S CC(C)C[N@]....
4 2D1O Ki = 0.02 uM FA4 C24 H42 N6 O3 [H]/N=C(/N....
5 1HY7 ic50 = 4090 nM MBS C20 H21 N O6 S COCC#CC[C@....
6 1BQO ic50 = 18.4 nM N25 C21 H27 N3 O8 S2 CC1(C[N@](....
7 2USN Ki = 0.31 uM IN8 C19 H18 N4 O3 S2 c1ccc(cc1)....
8 1B3D - S27 C20 H27 N2 O3 P CC(C)C[C@H....
9 1CIZ Ki = 36 nM DPS C28 H29 N3 O4 S c1ccc(cc1)....
10 1D8F ic50 = 18 nM SPI C20 H23 N3 O7 S COc1ccc(cc....
11 1HFS Ki = 2 nM L04 C43 H48 F N3 O5 CC(C)C[C@@....
12 1D7X - SPC C13 H19 N3 O6 S COc1ccc(cc....
13 1G05 ic50 = 3.1 nM BBH C19 H21 N3 O6 S COc1ccc(cc....
14 1B8Y Ki = 14 nM IN7 C19 H22 N2 O4 S c1ccc(cc1)....
15 1CAQ Ki = 19 nM DPS C28 H29 N3 O4 S c1ccc(cc1)....
16 1G4K - HQQ C17 H14 N2 O4 CC1(C(=O)N....
17 4JA1 - NGH C13 H20 N2 O5 S CC(C)C[N@]....
18 1G49 ic50 = 16 nM 111 C16 H25 N3 O7 S2 CCCCOc1ccc....
19 1SLN Ki = 0.23 uM INH C25 H35 N6 O4 C[C@H](C(=....
20 1C3I - TR1 C24 H31 N3 O4 S CC(C)[C@@H....
21 1USN Ki = 0.018 uM IN9 C13 H10 F5 N5 O2 S2 CNC(=O)[C@....
22 4G9L - NGH C13 H20 N2 O5 S CC(C)C[N@]....
23 3AYU - ILE SER TYR GLY ASN ASP ALA LEU MET PRO n/a n/a
24 5L7F Ki = 0.9 nM R47 6PJ n/a n/a
25 6ENM - LPW C21 H19 N O5 S COc1ccc(cc....
26 3EHX Ki = 25 nM BDL C18 H21 N O4 S CC(C)C[C@H....
27 6EOX - BKW C21 H18 O5 S COc1ccc(cc....
28 2HU6 Kd = 154 uM 37A C20 H21 N3 O5 c1ccc(cc1)....
29 3N2V - JT5 C16 H18 N2 O5 S c1ccc(cc1)....
30 3F18 Kd = 29.5 nM HS5 C10 H11 F N2 O5 S c1cc(ccc1F....
31 4GR8 Ki = 14.7 nM R4C C25 H28 Br N4 O6 P C[C@@H](C(....
32 3F15 Kd = 7.88 nM HS1 C12 H16 N2 O7 S COc1ccc(cc....
33 6ELA - B9Z C24 H22 O5 S COc1ccc(cc....
34 5N5J - HAE C2 H5 N O2 CC(=O)NO
35 2OXZ - ILE ALA GLY n/a n/a
36 3LIK Ki = 1.92 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
37 5I43 - 67M C37 H47 N5 O13 S CC(C)[C@H]....
38 3F17 Kd = 2.36 nM HS4 C14 H12 N2 O4 S c1ccc(cc1)....
39 6EKN - B9N C24 H22 O7 S COc1ccc(cc....
40 5D2B - 56O C30 H32 Cl N5 O10 c1cc(cc(c1....
41 2WO8 ic50 = 0.52 uM 077 C17 H18 O3 c1ccc(cc1)....
42 1OS2 - HAE C2 H5 N O2 CC(=O)NO
43 4GR0 Ki = 0.28 nM R4B C31 H31 Br Cl N4 O6 P C[C@@H](C(....
44 2WOA ic50 = 1.15 uM 576 C18 H18 O3 c1ccc-2c(c....
45 3LK8 Kd = 19.7 nM Z79 C9 H12 N2 O5 S COc1ccc(cc....
46 5L79 Ki = 0.9 nM R47 6PJ n/a n/a
47 3F1A Kd = 61.1 nM HS7 C8 H8 N2 O4 S c1ccc(cc1)....
48 5N5K - HAE C2 H5 N O2 CC(=O)NO
49 2WO9 ic50 = 0.062 uM 068 C19 H20 O4 CC(=O)c1cc....
50 3LJG Ki = 18.6 nM EEF C25 H29 N3 O7 c1ccc(cc1)....
51 5I3M - 67F C28 H38 N4 O9 S2 CC(C)[C@@H....
52 1RMZ - NGH C13 H20 N2 O5 S CC(C)C[N@]....
53 3LIL Ki = 8.3 nM EEA C28 H29 Cl N4 O8 c1cc(cc(c1....
54 4I03 - L88 C58 H66 N4 O11 S2 c1ccc(cc1)....
55 1ROS ic50 = 0.0017 uM DEO C28 H25 N O6 CCOc1ccc(c....
56 5CXA - 55L C30 H31 Cl N4 O10 c1cc(cc(c1....
57 5I2Z - V24 C34 H41 N5 O12 S CC(C)[C@H]....
58 1JK3 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
59 3LIR Ki = 119 nM EEC C22 H26 N4 O8 c1ccc(cc1)....
60 3TS4 Ki = 1.9 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
61 3KEJ Ki = 75.9 nM 3EJ C22 H17 F N6 O3 c1cc(cc(c1....
62 4L19 Ki = 0.8 uM 1UA C15 H16 N2 O S Cc1ccc(cc1....
63 5BOT ic50 = 39 uM 4UM C12 H12 N2 O3 CCOC(=O)c1....
64 3KRY Kd < 0.1 nM 3KR C22 H23 F3 N2 O7 S COCCN1CCC(....
65 1XUD ic50 = 8 nM PB4 C22 H20 F2 N4 O2 Cc1cc(ccc1....
66 3I7I ic50 = 620 nM 518 C29 H29 N3 O5 CNC(=O)[C@....
67 3WV1 ic50 = 0.0039 nM WHH C26 H22 F N3 O6 COc1cccc(c....
68 5BPA ic50 = 0.001 uM 4UF C24 H22 N4 O5 CCOC(=O)c1....
69 4JPA ic50 = 3.3 nM AZ6 C21 H23 N7 O5 S C[C@]1(C(=....
70 5B5O ic50 = 1900 nM WMM C12 H11 N5 S2 c1ccc(cc1)....
71 2OW9 ic50 = 30 nM SP6 C21 H16 N2 O4 S c1ccc(cc1)....
72 3ELM ic50 = 0.5 nM 24F C23 H30 N2 O7 S2 CCOc1ccc(c....
73 1CXV - CBP C19 H20 Cl N O6 S c1cc(ccc1O....
74 4A7B - 3W5 C27 H30 N2 O5 S c1cc(ccc1C....
75 3WV2 ic50 = 12 nM WGG C17 H15 N3 O3 COc1cccc(c....
76 4JP4 - AZ4 C19 H23 F4 N7 O5 S c1c(cnc(n1....
77 2OZR ic50 = 0.67 nM GG1 C26 H20 N2 O4 CN1c2ccc(c....
78 5UWK ic50 = 2.3 nM 8OM C25 H27 N3 O5 S2 CC(C)[C@@H....
79 1YOU ic50 = 0.87 nM PFD C20 H19 F N2 O6 CCOCCC1(C(....
80 830C Ki = 0.52 nM RS1 C19 H20 Cl N O6 S c1cc(ccc1O....
81 5BOY ic50 = 2.5 uM 4UE C15 H15 N3 O2 CCOC(=O)c1....
82 3I7G ic50 = 430 nM 732 C20 H23 Cl N2 O3 CNC(=O)[C@....
83 1XUC ic50 = 72 nM PB3 C22 H22 N4 O2 Cc1cccc(c1....
84 1ZTQ ic50 = 1.3 nM 033 C26 H24 N2 O6 S CC(C)[C@@H....
85 456C Ki = 0.17 nM CBP C19 H20 Cl N O6 S c1cc(ccc1O....
86 1XUR ic50 = 6600 nM PB5 C18 H16 N6 O2 c1cc(cnc1)....
87 2D1N Ki = 0.007 uM FA4 C24 H42 N6 O3 [H]/N=C(/N....
88 3KEC ic50 = 130 nM 3KE C24 H21 N5 O4 COc1ccc(cc....
89 5UWM ic50 = 356 nM 8OA C25 H28 N4 O4 S CC(C)[C@H]....
90 3TVC Ki = 18 nM E3P C26 H26 N2 O4 c1ccc(cc1)....
91 3ZXH - E41 C20 H28 N2 O4 S CC(C)CCN([....
92 3KEK Ki = 4.4 nM 3EK C24 H26 F N5 O3 Cc1cc(cc(n....
93 3WV3 ic50 = 24 nM WLL C15 H13 N3 O3 S COc1cccc(c....
94 2YIG ic50 = 79.4 nM 5EL C28 H27 N3 O3 c1cc(ccc1C....
95 5B5P ic50 = 0.2 nM WNN C20 H18 N6 O3 S c1ccc2c(c1....
96 3LJZ Ki = 7.3 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
97 1MNC - PLH C18 H27 N3 O4 CC(C)C[C@H....
98 3DPE ic50 = 57 nM AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
99 1I76 - BSI C22 H19 N O4 S c1ccc(cc1)....
100 1ZP5 ic50 = 1200 uM 2NI C17 H17 N3 O3 CN(CCOc1cc....
101 1JAP - PRO LEU GLY HOA n/a n/a
102 2OY2 - ILE ALA GLY n/a n/a
103 1I73 - PRO LEU PAT n/a n/a
104 3DNG ic50 = 7.4 nM AXA C22 H21 N5 O5 S c1cc2c(cc1....
105 1JAO Ki = 1.2 uM 0D3 C15 H21 N3 O3 S NULL
106 1ZS0 Ki = 0.7 uM EIN C17 H22 N O6 P S CC(C)[C@@H....
107 1BZS ic50 = 10 nM BSI C22 H19 N O4 S c1ccc(cc1)....
108 1JAQ Ki = 33 uM 01S C12 H22 N4 O5 NULL
109 1KBC - HLE RIN n/a n/a
110 1JAN - PRO LEU GLY HOA n/a n/a
111 5H8X ic50 = 3.1 uM 7FY C18 H15 N O4 S c1ccc(cc1)....
112 1MMB - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
113 3DPF - AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
114 1JJ9 ic50 = 1700 nM BBT C17 H21 N3 O4 c1ccc(cc1)....
115 1ZVX Ki = 0.6 nM FIN C17 H22 N O6 P S CC(C)[C@H]....
116 3TT4 Ki = 5.3 nM E1S C19 H22 N2 O4 S Cc1ccc(s1)....
117 1GKD - STN BUM n/a n/a
118 2OW0 - 6MR C23 H19 I N2 O4 S c1ccc2c(c1....
119 4WZV ic50 = 0.43 nM E40 C28 H29 N3 O8 S CC(C)ON([C....
120 2OVX - 4MR C24 H22 N6 O4 c1ccc(cc1)....
121 6ESM - B9Z C24 H22 O5 S COc1ccc(cc....
122 4JIJ - 8MC PRO LEU GLY PHI DNW ALA ARG NH2 n/a n/a
123 4XCT ic50 = 6.7 nM N73 C20 H24 N2 O5 S CC(C)[C@H]....
124 2OW1 - 7MR C16 H15 F3 N2 O5 S c1ccc(cc1)....
125 2OVZ - 5MR C30 H29 N4 O5 P c1ccc(cc1)....
126 1CGL Ki = 135 nM 0ED C33 H47 N5 O7 NULL
127 966C Ki = 23 nM RS2 C19 H21 N O6 S c1ccc(cc1)....
128 2TCL ic50 = 9 nM RO4 C19 H35 N3 O6 CCOC(=O)[C....
129 1HFC - PLH C18 H27 N3 O4 CC(C)C[C@H....
130 1Q3A - NGH C13 H20 N2 O5 S CC(C)C[N@]....
50% Homology Family (162)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2XS4 - ALA PHE THR n/a n/a
2 4IN9 Ki = 10.7 uM SER TRP PHE PRO n/a n/a
3 2XS3 - ALA PHE THR SER n/a n/a
4 1D8M - BBH C19 H21 N3 O6 S COc1ccc(cc....
5 1BIW ic50 = 104 nM S80 C20 H37 N3 O6 CC(C)C[C@H....
6 4DPE - NGH C13 H20 N2 O5 S CC(C)C[N@]....
7 2D1O Ki = 0.02 uM FA4 C24 H42 N6 O3 [H]/N=C(/N....
8 1HY7 ic50 = 4090 nM MBS C20 H21 N O6 S COCC#CC[C@....
9 1BQO ic50 = 18.4 nM N25 C21 H27 N3 O8 S2 CC1(C[N@](....
10 2USN Ki = 0.31 uM IN8 C19 H18 N4 O3 S2 c1ccc(cc1)....
11 1B3D - S27 C20 H27 N2 O3 P CC(C)C[C@H....
12 1CIZ Ki = 36 nM DPS C28 H29 N3 O4 S c1ccc(cc1)....
13 1D8F ic50 = 18 nM SPI C20 H23 N3 O7 S COc1ccc(cc....
14 1HFS Ki = 2 nM L04 C43 H48 F N3 O5 CC(C)C[C@@....
15 1D7X - SPC C13 H19 N3 O6 S COc1ccc(cc....
16 1G05 ic50 = 3.1 nM BBH C19 H21 N3 O6 S COc1ccc(cc....
17 1B8Y Ki = 14 nM IN7 C19 H22 N2 O4 S c1ccc(cc1)....
18 1CAQ Ki = 19 nM DPS C28 H29 N3 O4 S c1ccc(cc1)....
19 1G4K - HQQ C17 H14 N2 O4 CC1(C(=O)N....
20 4JA1 - NGH C13 H20 N2 O5 S CC(C)C[N@]....
21 1G49 ic50 = 16 nM 111 C16 H25 N3 O7 S2 CCCCOc1ccc....
22 1SLN Ki = 0.23 uM INH C25 H35 N6 O4 C[C@H](C(=....
23 1C3I - TR1 C24 H31 N3 O4 S CC(C)[C@@H....
24 1USN Ki = 0.018 uM IN9 C13 H10 F5 N5 O2 S2 CNC(=O)[C@....
25 4G9L - NGH C13 H20 N2 O5 S CC(C)C[N@]....
26 3AYU - ILE SER TYR GLY ASN ASP ALA LEU MET PRO n/a n/a
27 5I4O - V28 C28 H35 N5 O9 S CC(C)[C@H]....
28 4GQL Ki = 0.26 nM R47 C35 H35 Br Cl N4 O10 P c1cc(cc(c1....
29 1UTT ic50 = 24 uM CP8 C19 H20 N2 O4 S C[N@@]1c2c....
30 5I0L ic50 = 10 nM H27 C34 H42 N4 O12 S2 CC(C)[C@H]....
31 4EFS Ki = 2.5 nM E37 C22 H20 N2 O4 S c1ccc(cc1)....
32 4GR3 Ki = 15.5 nM R45 C29 H32 Br N4 O10 P c1ccc(cc1)....
33 5CZM - R47 C35 H35 Br Cl N4 O10 P c1cc(cc(c1....
34 1Y93 Kd = 8 mM HAE C2 H5 N O2 CC(=O)NO
35 3TSK - QEG C29 H32 N4 O6 S c1ccc(cc1)....
36 2W0D ic50 ~ 2 nM CGS C18 H23 N3 O5 S CC(C)[C@H]....
37 3F16 Kd = 5.91 nM HS3 C10 H12 N2 O6 S COc1ccc(cc....
38 5D3C - 56O C30 H32 Cl N5 O10 c1cc(cc(c1....
39 3NX7 Kd = 7.88 nM NHK C11 H16 N2 O6 S COc1ccc(cc....
40 3N2U - D3X C17 H26 N2 O11 S COc1ccc(cc....
41 2OXW - ILE ALA GLY n/a n/a
42 3EHY Ki = 1.4 uM TBL C10 H13 N O5 S C[C@H](C(=....
43 1UTZ ic50 = 0.014 uM PF3 C25 H20 N2 O3 S c1ccc(cc1)....
44 3LKA Kd = 1.5 mM M4S C7 H9 N O3 S COc1ccc(cc....
45 3F19 Kd = 65.1 nM HS6 C8 H7 F N2 O4 S c1cc(ccc1F....
46 5L7F Ki = 0.9 nM R47 6PJ n/a n/a
47 6ENM - LPW C21 H19 N O5 S COc1ccc(cc....
48 3EHX Ki = 25 nM BDL C18 H21 N O4 S CC(C)C[C@H....
49 6EOX - BKW C21 H18 O5 S COc1ccc(cc....
50 2HU6 Kd = 154 uM 37A C20 H21 N3 O5 c1ccc(cc1)....
51 3N2V - JT5 C16 H18 N2 O5 S c1ccc(cc1)....
52 3F18 Kd = 29.5 nM HS5 C10 H11 F N2 O5 S c1cc(ccc1F....
53 4GR8 Ki = 14.7 nM R4C C25 H28 Br N4 O6 P C[C@@H](C(....
54 3F15 Kd = 7.88 nM HS1 C12 H16 N2 O7 S COc1ccc(cc....
55 6ELA - B9Z C24 H22 O5 S COc1ccc(cc....
56 5N5J - HAE C2 H5 N O2 CC(=O)NO
57 2OXZ - ILE ALA GLY n/a n/a
58 3LIK Ki = 1.92 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
59 5I43 - 67M C37 H47 N5 O13 S CC(C)[C@H]....
60 3F17 Kd = 2.36 nM HS4 C14 H12 N2 O4 S c1ccc(cc1)....
61 6EKN - B9N C24 H22 O7 S COc1ccc(cc....
62 5D2B - 56O C30 H32 Cl N5 O10 c1cc(cc(c1....
63 2WO8 ic50 = 0.52 uM 077 C17 H18 O3 c1ccc(cc1)....
64 1OS2 - HAE C2 H5 N O2 CC(=O)NO
65 4GR0 Ki = 0.28 nM R4B C31 H31 Br Cl N4 O6 P C[C@@H](C(....
66 2WOA ic50 = 1.15 uM 576 C18 H18 O3 c1ccc-2c(c....
67 3LK8 Kd = 19.7 nM Z79 C9 H12 N2 O5 S COc1ccc(cc....
68 5L79 Ki = 0.9 nM R47 6PJ n/a n/a
69 3F1A Kd = 61.1 nM HS7 C8 H8 N2 O4 S c1ccc(cc1)....
70 5N5K - HAE C2 H5 N O2 CC(=O)NO
71 2WO9 ic50 = 0.062 uM 068 C19 H20 O4 CC(=O)c1cc....
72 3LJG Ki = 18.6 nM EEF C25 H29 N3 O7 c1ccc(cc1)....
73 5I3M - 67F C28 H38 N4 O9 S2 CC(C)[C@@H....
74 1RMZ - NGH C13 H20 N2 O5 S CC(C)C[N@]....
75 3LIL Ki = 8.3 nM EEA C28 H29 Cl N4 O8 c1cc(cc(c1....
76 4I03 - L88 C58 H66 N4 O11 S2 c1ccc(cc1)....
77 1ROS ic50 = 0.0017 uM DEO C28 H25 N O6 CCOc1ccc(c....
78 5CXA - 55L C30 H31 Cl N4 O10 c1cc(cc(c1....
79 5I2Z - V24 C34 H41 N5 O12 S CC(C)[C@H]....
80 1JK3 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
81 3LIR Ki = 119 nM EEC C22 H26 N4 O8 c1ccc(cc1)....
82 3TS4 Ki = 1.9 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
83 3KEJ Ki = 75.9 nM 3EJ C22 H17 F N6 O3 c1cc(cc(c1....
84 4L19 Ki = 0.8 uM 1UA C15 H16 N2 O S Cc1ccc(cc1....
85 5BOT ic50 = 39 uM 4UM C12 H12 N2 O3 CCOC(=O)c1....
86 3KRY Kd < 0.1 nM 3KR C22 H23 F3 N2 O7 S COCCN1CCC(....
87 1XUD ic50 = 8 nM PB4 C22 H20 F2 N4 O2 Cc1cc(ccc1....
88 3I7I ic50 = 620 nM 518 C29 H29 N3 O5 CNC(=O)[C@....
89 3WV1 ic50 = 0.0039 nM WHH C26 H22 F N3 O6 COc1cccc(c....
90 5BPA ic50 = 0.001 uM 4UF C24 H22 N4 O5 CCOC(=O)c1....
91 4JPA ic50 = 3.3 nM AZ6 C21 H23 N7 O5 S C[C@]1(C(=....
92 5B5O ic50 = 1900 nM WMM C12 H11 N5 S2 c1ccc(cc1)....
93 2OW9 ic50 = 30 nM SP6 C21 H16 N2 O4 S c1ccc(cc1)....
94 3ELM ic50 = 0.5 nM 24F C23 H30 N2 O7 S2 CCOc1ccc(c....
95 1CXV - CBP C19 H20 Cl N O6 S c1cc(ccc1O....
96 4A7B - 3W5 C27 H30 N2 O5 S c1cc(ccc1C....
97 3WV2 ic50 = 12 nM WGG C17 H15 N3 O3 COc1cccc(c....
98 4JP4 - AZ4 C19 H23 F4 N7 O5 S c1c(cnc(n1....
99 2OZR ic50 = 0.67 nM GG1 C26 H20 N2 O4 CN1c2ccc(c....
100 5UWK ic50 = 2.3 nM 8OM C25 H27 N3 O5 S2 CC(C)[C@@H....
101 1YOU ic50 = 0.87 nM PFD C20 H19 F N2 O6 CCOCCC1(C(....
102 830C Ki = 0.52 nM RS1 C19 H20 Cl N O6 S c1cc(ccc1O....
103 5BOY ic50 = 2.5 uM 4UE C15 H15 N3 O2 CCOC(=O)c1....
104 3I7G ic50 = 430 nM 732 C20 H23 Cl N2 O3 CNC(=O)[C@....
105 1XUC ic50 = 72 nM PB3 C22 H22 N4 O2 Cc1cccc(c1....
106 1ZTQ ic50 = 1.3 nM 033 C26 H24 N2 O6 S CC(C)[C@@H....
107 456C Ki = 0.17 nM CBP C19 H20 Cl N O6 S c1cc(ccc1O....
108 1XUR ic50 = 6600 nM PB5 C18 H16 N6 O2 c1cc(cnc1)....
109 2D1N Ki = 0.007 uM FA4 C24 H42 N6 O3 [H]/N=C(/N....
110 3KEC ic50 = 130 nM 3KE C24 H21 N5 O4 COc1ccc(cc....
111 5UWM ic50 = 356 nM 8OA C25 H28 N4 O4 S CC(C)[C@H]....
112 3TVC Ki = 18 nM E3P C26 H26 N2 O4 c1ccc(cc1)....
113 3ZXH - E41 C20 H28 N2 O4 S CC(C)CCN([....
114 3KEK Ki = 4.4 nM 3EK C24 H26 F N5 O3 Cc1cc(cc(n....
115 3WV3 ic50 = 24 nM WLL C15 H13 N3 O3 S COc1cccc(c....
116 2YIG ic50 = 79.4 nM 5EL C28 H27 N3 O3 c1cc(ccc1C....
117 5B5P ic50 = 0.2 nM WNN C20 H18 N6 O3 S c1ccc2c(c1....
118 3LJZ Ki = 7.3 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
119 1MNC - PLH C18 H27 N3 O4 CC(C)C[C@H....
120 3DPE ic50 = 57 nM AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
121 1I76 - BSI C22 H19 N O4 S c1ccc(cc1)....
122 1ZP5 ic50 = 1200 uM 2NI C17 H17 N3 O3 CN(CCOc1cc....
123 1JAP - PRO LEU GLY HOA n/a n/a
124 2OY2 - ILE ALA GLY n/a n/a
125 1I73 - PRO LEU PAT n/a n/a
126 3DNG ic50 = 7.4 nM AXA C22 H21 N5 O5 S c1cc2c(cc1....
127 1JAO Ki = 1.2 uM 0D3 C15 H21 N3 O3 S NULL
128 1ZS0 Ki = 0.7 uM EIN C17 H22 N O6 P S CC(C)[C@@H....
129 1BZS ic50 = 10 nM BSI C22 H19 N O4 S c1ccc(cc1)....
130 1JAQ Ki = 33 uM 01S C12 H22 N4 O5 NULL
131 1KBC - HLE RIN n/a n/a
132 1JAN - PRO LEU GLY HOA n/a n/a
133 5H8X ic50 = 3.1 uM 7FY C18 H15 N O4 S c1ccc(cc1)....
134 1MMB - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
135 3DPF - AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
136 1JJ9 ic50 = 1700 nM BBT C17 H21 N3 O4 c1ccc(cc1)....
137 1ZVX Ki = 0.6 nM FIN C17 H22 N O6 P S CC(C)[C@H]....
138 3TT4 Ki = 5.3 nM E1S C19 H22 N2 O4 S Cc1ccc(s1)....
139 1MMQ Ki = 0.03 uM RRS C25 H36 N4 O4 CC(C)C[C@H....
140 2Y6C ic50 = 50 uM TQI C18 H14 Cl F3 N2 O4 S c1ccc2c(c1....
141 1MMP Ki = 0.85 uM RSS C25 H35 N3 O4 CC(C)C[C@H....
142 1MMR Ki = 4 uM SRS C25 H39 N5 O2 S CC(C)C[C@H....
143 4JQG - 8MC PRO LEU GLY PFF DNW ALA ARG NH2 n/a n/a
144 1GKC - NFH C15 H29 N3 O4 CC(C)C[C@H....
145 5I12 ic50 = 1200 nM H27 C34 H42 N4 O12 S2 CC(C)[C@H]....
146 1GKD - STN BUM n/a n/a
147 2OW0 - 6MR C23 H19 I N2 O4 S c1ccc2c(c1....
148 4WZV ic50 = 0.43 nM E40 C28 H29 N3 O8 S CC(C)ON([C....
149 2OVX - 4MR C24 H22 N6 O4 c1ccc(cc1)....
150 6ESM - B9Z C24 H22 O5 S COc1ccc(cc....
151 4JIJ - 8MC PRO LEU GLY PHI DNW ALA ARG NH2 n/a n/a
152 4XCT ic50 = 6.7 nM N73 C20 H24 N2 O5 S CC(C)[C@H]....
153 2OW1 - 7MR C16 H15 F3 N2 O5 S c1ccc(cc1)....
154 2OVZ - 5MR C30 H29 N4 O5 P c1ccc(cc1)....
155 1CGL Ki = 135 nM 0ED C33 H47 N5 O7 NULL
156 966C Ki = 23 nM RS2 C19 H21 N O6 S c1ccc(cc1)....
157 2TCL ic50 = 9 nM RO4 C19 H35 N3 O6 CCOC(=O)[C....
158 1HFC - PLH C18 H27 N3 O4 CC(C)C[C@H....
159 5UE4 Kd = 3.3 uM 5XQ C16 H16 N4 O2 S2 Cc1c(sc(n1....
160 1RM8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
161 1Q3A - NGH C13 H20 N2 O5 S CC(C)C[N@]....
162 5H0U - HIS HIS HIS HIS HIS HIS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 NGH 1 1
2 NHK 0.631579 0.893333
3 HS1 0.492308 0.818182
4 D3X 0.45679 0.797619
5 Z79 0.409836 0.864865
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Q3A; Ligand: NGH; Similar sites found with APoc: 148
This union binding pocket(no: 1) in the query (biounit: 1q3a.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4DR9 BB2 None
2 3M6P BB2 None
3 2EW5 Y12 None
4 5MT9 ARG None
5 5MT9 SRO None
6 1NU4 MLA None
7 5CSD ACD None
8 2YI0 YI0 None
9 3RET PYR None
10 3RET SAL None
11 2GBB CIT None
12 5NNT DPV None
13 2E3N 6CM 2.42424
14 4CL6 7SB 2.42424
15 4KBY C2E 2.42424
16 2QES ADE 2.42424
17 6AP8 BNY 2.42424
18 4B6C B5U 3.0303
19 1N1G BCP 3.0303
20 1J78 OLA 3.0303
21 1HG4 LPP 3.0303
22 4DV8 0LX 3.63636
23 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 3.63636
24 3DWB RDF 3.63636
25 4QHP 32Q 3.63636
26 4QJR PIZ 3.63636
27 1ZDT PEF 3.63636
28 5YWX 93C 3.63636
29 5YWX GSH 3.63636
30 3UA1 08Y 3.63636
31 2E2R 2OH 3.63636
32 2X5W K2B 3.63636
33 5EHR 5OD 3.63636
34 6BLD DXJ 3.63636
35 2XQ0 BES 4.24242
36 3PE2 E1B 4.24242
37 3BZ3 YAM 4.24242
38 5JF2 SF7 4.84848
39 2OKL BB2 4.84848
40 3G5K BB2 4.84848
41 3C88 ARG ARG GLY CYS NH2 4.84848
42 5UGW GSH 4.84848
43 3V49 PK0 4.84848
44 1YMT DR9 4.84848
45 3G6N MET ALA SER 4.84848
46 4ZVI 4S4 4.84848
47 4P6X HCY 4.84848
48 1NHZ 486 4.84848
49 5UC1 486 4.84848
50 3KU0 ADE 4.84848
51 3GN8 DEX 4.84848
52 4LSJ LSJ 4.84848
53 4E2J MOF 4.84848
54 2VWA PTY 4.9505
55 4OGQ 2WD 5.02793
56 3Q2H QHF 5.45455
57 5L44 K26 5.45455
58 4JE7 BB2 5.45455
59 2JJK R15 5.45455
60 1Y79 LYS TRP 5.45455
61 4PYW ACE THR THR ALA ILE NH2 5.45455
62 3UWB BB2 5.84416
63 2J83 BAT 6.06061
64 1LQY BB2 6.06061
65 2VJ8 HA2 6.06061
66 4GAA BES 6.06061
67 1KAP GLY SER ASN SER 6.06061
68 3D3X ARG ILE MET GLU NH2 6.06061
69 2YIV YIV 6.06061
70 5EK3 5PK 6.06061
71 1YKD CMP 6.06061
72 3PVT 3HC 6.06061
73 3EUT DCR 6.06061
74 5AAV GW5 6.06061
75 2BJ4 OHT 6.06061
76 6BYM HC3 6.06061
77 2YPO PHE 6.06061
78 5MTE BB2 6.56934
79 1R55 097 6.66667
80 1YOK P6L 6.66667
81 3ZZH NLG 6.66667
82 1XVB BHL 6.66667
83 1G27 BB1 7.27273
84 4CA5 3EF 7.27273
85 4AR8 IP8 GLY PRO ALA 7.27273
86 6BTN E8M 7.27273
87 1QJI PKF 7.27273
88 6BTQ E8S 7.27273
89 1FWM CB3 7.27273
90 5ZI7 GLU 7.27273
91 5KD8 TNR 7.27273
92 5WP5 SAH 7.27273
93 1YP1 LYS ASN LEU 7.87879
94 4DD8 BAT 7.87879
95 1RL4 BRR 7.87879
96 4KX8 L2O VAL VAL ASP 7.87879
97 2FV5 541 7.87879
98 1S17 GNR 8.48485
99 1BKC INN 8.48485
100 4K90 MLA 8.48485
101 4RFM 3P6 8.48485
102 1J1R ADE 8.48485
103 3ETG GTP 8.48485
104 3ZVS MLI 8.75
105 6FBA D48 9.09091
106 4WKI 3PW 9.69697
107 1KUK PCA LYS TRP 9.69697
108 2ZXG S23 9.69697
109 5O7E 9NB 9.69697
110 3O01 DXC 9.69697
111 5WRE 7TL 9.69697
112 1ATL 0QI 10.303
113 2W14 WR2 10.303
114 4AIG FLX 10.303
115 4EI7 GDP 10.303
116 2QZT PLM 10.8108
117 1Q1Y BB2 10.9091
118 5KDS A2G THR ALA PRO GLY GLY NAG SIA 10.9091
119 3GWL FAD 11.3208
120 2YB9 HA0 11.5152
121 3B9Z CO2 11.5152
122 3R1V AZB 12.5984
123 4EOX 0S5 13.3333
124 3E3U NVC 13.3333
125 5MZI FYK 13.9394
126 3PNL ADP 13.9394
127 1WS1 BB2 14.1026
128 4ZW3 4S9 14.5455
129 5OGX FAD 14.5455
130 4BXK 1IU 15.1515
131 6CGN DA 16.3636
132 3KO0 TFP 16.8317
133 4B52 RDF 16.9697
134 2PRG BRL 16.9697
135 3G9E RO7 16.9697
136 4TMN 0PK 18.1818
137 5Z3I ADE 18.7879
138 1ZEI CRS 18.8679
139 4OMJ 2TX 23.0303
140 2Y69 CHD 25.3968
141 3AHO 3A2 27.2727
142 3HBV ALA LYS ALA SER GLN ALA ALA 32.7273
143 5Z84 CHD 34.0426
144 5W97 CHD 34.0426
145 5ZCO CHD 34.0426
146 5ZCO TGL 34.0426
147 2DYR TGL 34.0426
148 3ET3 ET1 37.5
Pocket No.: 2; Query (leader) PDB : 1Q3A; Ligand: NGH; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 1q3a.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5L7G 6QE 3.0303
2 3OJI PYV 3.63636
3 5HCV 60R 4.24242
4 6FK3 PPI 4.24242
5 5JNN 6LM 4.84848
6 6FA4 D1W 4.84848
7 5OCG 9R5 4.84848
8 5UFS 1TA 4.84848
9 1ZED PNP 5.45455
10 2X1E X1E 5.45455
11 4JD3 PLM 7.87879
12 5LX9 OLA 8.48485
13 1MRH FMC 9.69697
14 5GUE GGS 10.303
15 5NTP 98E 12.7273
16 2QZO KN1 38.4615
Pocket No.: 3; Query (leader) PDB : 1Q3A; Ligand: NGH; Similar sites found with APoc: 27
This union binding pocket(no: 3) in the query (biounit: 1q3a.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1LNX URI None
2 6AYH C3G 1.81818
3 2Z9I GLY ALA THR VAL 3.0303
4 4DHY S41 3.0303
5 4UDB CV7 3.0303
6 1SBR VIB 3.63636
7 6ADI 9UO 3.63636
8 4BNU 9KQ 4.24242
9 2I0G I0G 4.24242
10 1M2Z DEX 4.84848
11 1SR7 MOF 4.84848
12 3BQD DAY 4.84848
13 2Q1H AS4 4.84848
14 4P6W MOF 4.84848
15 3ZV6 4HB 5.45455
16 1JS8 MAN MAN BMA 5.45455
17 3TDC 0EU 6.06061
18 1GEG GLC 7.27273
19 5N0J FAD 7.27273
20 5LX9 OLB 8.48485
21 6AYI C3G 9.69697
22 2HIM ASN 9.69697
23 5AEW BNL 12.1212
24 1FM9 9CR 24
25 6A5Y 9CR 31.25
26 4MGB XDH 38.4615
27 4M8E 29V 45.4545
Pocket No.: 4; Query (leader) PDB : 1Q3A; Ligand: NGH; Similar sites found with APoc: 27
This union binding pocket(no: 4) in the query (biounit: 1q3a.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1PTR PRB None
2 5CHR 4NC None
3 3AQT RCO 2.42424
4 3FXU TSU 2.42424
5 1C9K 5GP 2.42424
6 4C2C ALA ALA ALA 3.0303
7 2GWH PCI 3.63636
8 5BW4 SAM 3.63636
9 1ZPD CIT 4.24242
10 1M2Z BOG 4.84848
11 2BCG GER 4.84848
12 5UY8 AMZ 5.45455
13 4OB6 S2T 5.45455
14 2EVL GAL SPH EIC 7.27273
15 4DO1 ANN 7.27273
16 1CT9 GLN 7.27273
17 1TZD ADP 8.48485
18 5EY0 ILE 9.69697
19 3HW5 AMP 10.9091
20 1M5B BN1 10.9091
21 5IM3 DTP 12.7273
22 3AYI FAD 12.7273
23 4QGE 35O 13.9394
24 1N62 MCN 15.1515
25 5KDX GAL TNR 16.3636
26 5A3Y VAL LYS 18.1818
27 4TV1 36M 38.4615
Pocket No.: 5; Query (leader) PDB : 1Q3A; Ligand: NGH; Similar sites found with APoc: 6
This union binding pocket(no: 5) in the query (biounit: 1q3a.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4C2G ALA ALA ALA ALA 3.0303
2 6EOM ALA LYS 3.63636
3 4NAT ADP 3.75
4 6H8S FSZ 4.24242
5 3GD8 GOL 10.303
6 5ABX MGP 10.9091
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