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Receptor
PDB id Resolution Class Description Source Keywords
2Y6C 1.7 Å EC: 3.4.24.23 THE DISCOVERY OF MMP7 INHIBITORS EXPLOITING A NOVEL SELECTIV TRIGGER HOMO SAPIENS HYDROLASE
Ref.: THE DISCOVERY OF MMP7 INHIBITORS EXPLOITING A NOVEL SELECTIVITY TRIGGER. CHEMMEDCHEM V. 6 769 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1264;
A:1265;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
SO4 A:1268;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
TQI A:1269;
Valid;
none;
ic50 = 50 uM
446.828 C18 H14 Cl F3 N2 O4 S c1ccc...
ZN A:1266;
A:1267;
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
1MMQ 1.9 Å EC: 3.4.24.23 MATRILYSIN COMPLEXED WITH HYDROXAMATE INHIBITOR HOMO SAPIENS METALLOPROTEASE
Ref.: MATRILYSIN-INHIBITOR COMPLEXES: COMMON THEMES AMONG METALLOPROTEASES. BIOCHEMISTRY V. 34 6602 1995
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1MMQ Ki = 0.03 uM RRS C25 H36 N4 O4 CC(C)C[C@H....
2 2Y6C ic50 = 50 uM TQI C18 H14 Cl F3 N2 O4 S c1ccc2c(c1....
3 1MMP Ki = 0.85 uM RSS C25 H35 N3 O4 CC(C)C[C@H....
4 1MMR Ki = 4 uM SRS C25 H39 N5 O2 S CC(C)C[C@H....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1MMQ Ki = 0.03 uM RRS C25 H36 N4 O4 CC(C)C[C@H....
2 2Y6C ic50 = 50 uM TQI C18 H14 Cl F3 N2 O4 S c1ccc2c(c1....
3 1MMP Ki = 0.85 uM RSS C25 H35 N3 O4 CC(C)C[C@H....
4 1MMR Ki = 4 uM SRS C25 H39 N5 O2 S CC(C)C[C@H....
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: TQI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TQI 1 1
2 6MR 0.588235 0.910448
3 DPS 0.515464 0.725
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MMQ; Ligand: RRS; Similar sites found with APoc: 108
This union binding pocket(no: 1) in the query (biounit: 1mmq.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 2VWA PTY None
3 2GBB CIT None
4 1PTR PRB None
5 2ZL4 ALA ALA ALA ALA None
6 1WS1 BB2 1.28205
7 3G5K BB2 1.76471
8 3M6P BB2 1.76471
9 1SC3 MLI 1.76471
10 3KO0 TFP 1.9802
11 3N7S 3N7 2.08333
12 1LQY BB2 2.35294
13 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 2.35294
14 1R6N 434 2.35294
15 4EOX 0S5 2.94118
16 2YIV YIV 2.94118
17 5JF2 SF7 2.94118
18 3G6N MET ALA SER 2.94118
19 4DO1 ANN 2.94118
20 1RL4 BRR 3.52941
21 1S17 GNR 3.52941
22 3D3X ARG ILE MET GLU NH2 3.52941
23 1Y79 LYS TRP 3.52941
24 4V3I ASP LEU THR ARG PRO 3.52941
25 6GSG RCO 3.52941
26 2IDV M7G 3.52941
27 6CGN DA 3.52941
28 4B52 RDF 4.11765
29 1M2Z BOG 4.11765
30 4TMN 0PK 4.11765
31 1SBR VIB 4.11765
32 3W6G FLC 4.11765
33 1H6H PIB 4.1958
34 5V4R MGT 4.32099
35 2ZXG S23 4.70588
36 4ZW3 4S9 4.70588
37 5M36 9SZ 4.70588
38 2Z48 A2G 4.70588
39 2Z49 AMG 4.70588
40 6BTN E8M 4.70588
41 6FC1 MGP 4.70588
42 3UWB BB2 5.19481
43 4DR9 BB2 5.29412
44 5UGW GSH 5.29412
45 1ZED PNP 5.29412
46 5KDX GAL TNR 5.29412
47 6FBA D48 5.29412
48 4QHP 32Q 5.29412
49 3O01 DXC 5.29412
50 5MTE BB2 5.83942
51 3Q2H QHF 5.88235
52 2J83 BAT 5.88235
53 3E3U NVC 5.88235
54 1Q1Y BB2 5.88235
55 4KX8 L2O VAL VAL ASP 5.88235
56 4K90 MLA 5.88235
57 5O7E 9NB 5.88235
58 5KDS A2G THR ALA PRO GLY GLY NAG SIA 5.88235
59 4OGQ 2WD 5.88235
60 4QMN DB8 5.88235
61 4DD8 BAT 6.47059
62 2W14 WR2 6.47059
63 1RJW ETF 6.47059
64 1G27 BB1 6.54762
65 4AR8 IP8 GLY PRO ALA 7.05882
66 3AHO 3A2 7.05882
67 3C88 ARG ARG GLY CYS NH2 7.05882
68 1GEG GLC 7.05882
69 2OKL BB2 7.64706
70 5MZI FYK 7.64706
71 1JS8 MAN MAN BMA 7.64706
72 2EW5 Y12 7.73481
73 1ATL 0QI 8.23529
74 2NV2 GLN 8.23529
75 5TDF ADE 8.23529
76 4AIG FLX 8.82353
77 4BXK 1IU 8.82353
78 1QJI PKF 8.82353
79 5JIB OIA 8.82353
80 3ZVS MLI 9.375
81 4CA5 3EF 9.41177
82 2XQ0 BES 9.41177
83 5L44 K26 9.41177
84 2Y69 CHD 9.46746
85 1R55 097 10
86 4JE7 BB2 10
87 3DWB RDF 10.5882
88 4PPF FLC 10.5882
89 5Z84 CHD 10.8844
90 5ZCO CHD 10.8844
91 5W97 CHD 10.8844
92 4WKI 3PW 11.1765
93 1KUK PCA LYS TRP 11.1765
94 4C2C ALA ALA ALA 11.1765
95 2GWH PCI 11.7647
96 4X1Z FUC GAL NDG 11.7647
97 4DV8 0LX 12.3529
98 4WOE 3S5 12.3529
99 5ZI7 GLU 12.9412
100 1YP1 LYS ASN LEU 13.5294
101 2VJ8 HA2 13.5294
102 4GAA BES 13.5294
103 5KD8 TNR 13.5294
104 1BKC INN 16.4706
105 1KAP GLY SER ASN SER 18.8235
106 2FV5 541 20.5882
107 2YB9 HA0 22.3529
108 3HBV ALA LYS ALA SER GLN ALA ALA 30
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