Receptor
PDB id Resolution Class Description Source Keywords
3AYU 2 Å EC: 3.4.24.24 CRYSTAL STRUCTURE OF MMP-2 ACTIVE SITE MUTANT IN COMPLEX WIT DRIVED DECAPEPTIDE INHIBITOR HOMO SAPIENS PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR MATRIX METALLOPROTEINASE-2 (MMP-2)-SELECTIVE INHIBITORY ACTION OF {BETA}-AMYLO PRECURSOR PROTEIN-DERIVED INHIBITOR J.BIOL.CHEM. 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:417;
A:418;
A:419;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
ILE SER TYR GLY ASN ASP ALA LEU MET PRO B:1;
Valid;
none;
submit data
1079.22 n/a S(CCC...
ZN A:415;
A:416;
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
3AYU 2 Å EC: 3.4.24.24 CRYSTAL STRUCTURE OF MMP-2 ACTIVE SITE MUTANT IN COMPLEX WIT DRIVED DECAPEPTIDE INHIBITOR HOMO SAPIENS PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR MATRIX METALLOPROTEINASE-2 (MMP-2)-SELECTIVE INHIBITORY ACTION OF {BETA}-AMYLO PRECURSOR PROTEIN-DERIVED INHIBITOR J.BIOL.CHEM. 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AYU - ILE SER TYR GLY ASN ASP ALA LEU MET PRO n/a n/a
70% Homology Family (131)
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 H14 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 6HV2 - ILE MET ILE SER PHE n/a n/a
98 1MNC - PLH C18 H27 N3 O4 CC(C)C[C@H....
99 3DPE ic50 = 57 nM AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
100 1I76 - BSI C22 H19 N O4 S c1ccc(cc1)....
101 1ZP5 ic50 = 1200 uM 2NI C17 H17 N3 O3 CN(CCOc1cc....
102 1JAP - PRO LEU GLY HOA n/a n/a
103 2OY2 - ILE ALA GLY n/a n/a
104 1I73 - PRO LEU PAT n/a n/a
105 3DNG ic50 = 7.4 nM AXA C22 H21 N5 O5 S c1cc2c(cc1....
106 1JAO Ki = 1.2 uM 0D3 C15 H21 N3 O3 S NULL
107 1ZS0 Ki = 0.7 uM EIN C17 H22 N O6 P S CC(C)[C@@H....
108 1BZS ic50 = 10 nM BSI C22 H19 N O4 S c1ccc(cc1)....
109 1JAQ Ki = 33 uM 01S C12 H22 N4 O5 NULL
110 1KBC - HLE RIN n/a n/a
111 1JAN - PRO LEU GLY HOA n/a n/a
112 5H8X ic50 = 3.1 uM 7FY C18 H15 N O4 S c1ccc(cc1)....
113 1MMB - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
114 3DPF - AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
115 1JJ9 ic50 = 1700 nM BBT C17 H21 N3 O4 c1ccc(cc1)....
116 1ZVX Ki = 0.6 nM FIN C17 H22 N O6 P S CC(C)[C@H]....
117 3TT4 Ki = 5.3 nM E1S C19 H22 N2 O4 S Cc1ccc(s1)....
118 1GKD - STN BUM n/a n/a
119 2OW0 - 6MR C23 H19 I N2 O4 S c1ccc2c(c1....
120 4WZV ic50 = 0.43 nM E40 C28 H29 N3 O8 S CC(C)ON([C....
121 2OVX - 4MR C24 H22 N6 O4 c1ccc(cc1)....
122 6ESM - B9Z C24 H22 O5 S COc1ccc(cc....
123 4JIJ - 8MC PRO LEU GLY PHI DNW ALA ARG NH2 n/a n/a
124 4XCT ic50 = 6.7 nM N73 C20 H24 N2 O5 S CC(C)[C@H]....
125 2OW1 - 7MR C16 H15 F3 N2 O5 S c1ccc(cc1)....
126 2OVZ - 5MR C30 H29 N4 O5 P c1ccc(cc1)....
127 1CGL Ki = 135 nM 0ED C33 H47 N5 O7 NULL
128 966C Ki = 23 nM RS2 C19 H21 N O6 S c1ccc(cc1)....
129 2TCL ic50 = 9 nM RO4 C19 H35 N3 O6 CCOC(=O)[C....
130 1HFC - PLH C18 H27 N3 O4 CC(C)C[C@H....
131 1Q3A - NGH C13 H20 N2 O5 S CC(C)C[N@]....
50% Homology Family (163)
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 H14 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 6HV2 - ILE MET ILE SER PHE n/a n/a
120 1MNC - PLH C18 H27 N3 O4 CC(C)C[C@H....
121 3DPE ic50 = 57 nM AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
122 1I76 - BSI C22 H19 N O4 S c1ccc(cc1)....
123 1ZP5 ic50 = 1200 uM 2NI C17 H17 N3 O3 CN(CCOc1cc....
124 1JAP - PRO LEU GLY HOA n/a n/a
125 2OY2 - ILE ALA GLY n/a n/a
126 1I73 - PRO LEU PAT n/a n/a
127 3DNG ic50 = 7.4 nM AXA C22 H21 N5 O5 S c1cc2c(cc1....
128 1JAO Ki = 1.2 uM 0D3 C15 H21 N3 O3 S NULL
129 1ZS0 Ki = 0.7 uM EIN C17 H22 N O6 P S CC(C)[C@@H....
130 1BZS ic50 = 10 nM BSI C22 H19 N O4 S c1ccc(cc1)....
131 1JAQ Ki = 33 uM 01S C12 H22 N4 O5 NULL
132 1KBC - HLE RIN n/a n/a
133 1JAN - PRO LEU GLY HOA n/a n/a
134 5H8X ic50 = 3.1 uM 7FY C18 H15 N O4 S c1ccc(cc1)....
135 1MMB - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
136 3DPF - AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
137 1JJ9 ic50 = 1700 nM BBT C17 H21 N3 O4 c1ccc(cc1)....
138 1ZVX Ki = 0.6 nM FIN C17 H22 N O6 P S CC(C)[C@H]....
139 3TT4 Ki = 5.3 nM E1S C19 H22 N2 O4 S Cc1ccc(s1)....
140 1MMQ Ki = 0.03 uM RRS C25 H36 N4 O4 CC(C)C[C@H....
141 2Y6C ic50 = 50 uM TQI C18 H14 Cl F3 N2 O4 S c1ccc2c(c1....
142 1MMP Ki = 0.85 uM RSS C25 H35 N3 O4 CC(C)C[C@H....
143 1MMR Ki = 4 uM SRS C25 H39 N5 O2 S CC(C)C[C@H....
144 4JQG - 8MC PRO LEU GLY PFF DNW ALA ARG NH2 n/a n/a
145 1GKC - NFH C15 H29 N3 O4 CC(C)C[C@H....
146 5I12 ic50 = 1200 nM H27 C34 H42 N4 O12 S2 CC(C)[C@H]....
147 1GKD - STN BUM n/a n/a
148 2OW0 - 6MR C23 H19 I N2 O4 S c1ccc2c(c1....
149 4WZV ic50 = 0.43 nM E40 C28 H29 N3 O8 S CC(C)ON([C....
150 2OVX - 4MR C24 H22 N6 O4 c1ccc(cc1)....
151 6ESM - B9Z C24 H22 O5 S COc1ccc(cc....
152 4JIJ - 8MC PRO LEU GLY PHI DNW ALA ARG NH2 n/a n/a
153 4XCT ic50 = 6.7 nM N73 C20 H24 N2 O5 S CC(C)[C@H]....
154 2OW1 - 7MR C16 H15 F3 N2 O5 S c1ccc(cc1)....
155 2OVZ - 5MR C30 H29 N4 O5 P c1ccc(cc1)....
156 1CGL Ki = 135 nM 0ED C33 H47 N5 O7 NULL
157 966C Ki = 23 nM RS2 C19 H21 N O6 S c1ccc(cc1)....
158 2TCL ic50 = 9 nM RO4 C19 H35 N3 O6 CCOC(=O)[C....
159 1HFC - PLH C18 H27 N3 O4 CC(C)C[C@H....
160 5UE4 Kd = 3.3 uM 5XQ C16 H16 N4 O2 S2 Cc1c(sc(n1....
161 1RM8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
162 1Q3A - NGH C13 H20 N2 O5 S CC(C)C[N@]....
163 5H0U - HIS HIS HIS HIS HIS HIS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ILE SER TYR GLY ASN ASP ALA LEU MET PRO; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 1 1
2 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.588235 0.902778
3 ASP ILE ALA TYR TYR THR SER GLU PRO 0.553333 0.888889
4 ASP ILE ASN TYR TYR THR SER GLU PRO 0.522013 0.902778
5 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.503067 0.9
6 ASP ILE ASN TYS TYS THR SER GLU PRO 0.5 0.767442
7 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.490798 0.857143
8 THR PRO TYR ASP ILE ASN GLN MET LEU 0.488235 0.971429
9 SER ASP PTR MET ASN MET THR PRO 0.481707 0.883117
10 ASP GLY PTR MET PRO 0.480263 0.805195
11 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.48 0.861111
12 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.473373 0.851351
13 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.467066 0.819444
14 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.467066 0.819444
15 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.465116 0.864865
16 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.464706 0.847222
17 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.461988 0.891892
18 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.461111 0.8375
19 PHE ALA PRO GLY ASN TYR PRO 0.45625 0.810811
20 ASN ASP TRP LEU LEU PRO SER TYR 0.452514 0.866667
21 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.451219 0.914286
22 GLU ALA ASP PRO THR GLY HIS SER TYR 0.45 0.851351
23 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.45 0.694444
24 GLN MET PRO THR GLU ASP GLU TYR 0.449704 0.915493
25 ASP ASP LEU TYR GLY 0.449275 0.685714
26 ILE MET ASP GLN VAL PRO PHE SER VAL 0.448276 0.928571
27 GLN ASN TYR PRO ILE VAL GLN 0.444444 0.885714
28 ILE LEU GLY PRO PRO GLY SER VAL TYR 0.44186 0.915493
29 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.437158 0.782051
30 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.437126 0.833333
31 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.436464 0.824324
32 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.436364 0.708333
33 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.434286 0.928571
34 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.433962 0.680556
35 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.433526 0.8125
36 LYS ALA LEU TYR ASN PHE ALA THR MET 0.431953 0.791667
37 LYS ALA VAL TYR ASN LEU ALA THR MET 0.431138 0.814286
38 LEU PHE GLY TYR PRO VAL TYR VAL 0.431138 0.819444
39 ARG PRO MET THR TYR LYS GLY ALA LEU 0.430851 0.846154
40 GLU LEU ASP LYS TYR ALA SER 0.429487 0.742857
41 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.429379 0.679487
42 SER SER TYR ARG ARG PRO VAL GLY ILE 0.428571 0.831169
43 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.428571 0.928571
44 SER PRO ILE VAL PRO SER PHE ASP MET 0.427746 0.929577
45 VAL PRO LEU ARG PRO MET THR TYR 0.426136 0.857143
46 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.426035 0.885714
47 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.423729 0.797468
48 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.423313 0.694444
49 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.422619 0.901408
50 LEU ASN PHE PRO ILE SER PRO 0.421384 0.887324
51 GLY ASN TYR SER PHE TYR ALA LEU 0.421053 0.708333
52 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.418994 0.75641
53 ASP PHE ALA ASN THR PHE LEU PRO 0.418182 0.847222
54 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.417722 0.8
55 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.417582 0.769231
56 ARG THR PHE SER PRO THR TYR GLY LEU 0.416667 0.820513
57 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.41573 0.821918
58 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.414201 0.75
59 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.412121 0.628205
60 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.410811 0.810811
61 ILE SER PRO ARG THR LEU ASP ALA TRP 0.410256 0.7875
62 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.409836 0.835616
63 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.409836 0.769231
64 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.409574 0.779221
65 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.409357 0.821918
66 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.408805 0.671053
67 PHE TYR ARG ALA LEU MET 0.408537 0.641026
68 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.408163 0.866667
69 GLU LEU ASN ARG LYS MET ILE TYR MET 0.407821 0.727273
70 PHE GLU ALA ASN GLY ASN LEU ILE 0.407407 0.685714
71 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.407407 0.802632
72 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.407216 0.797468
73 THR PRO GLN ASP LEU ASN THR MET LEU 0.407186 0.9
74 PRO THR SER TYR ALA GLY ASP ASP SER GLY 0.405882 0.788732
75 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.405556 0.767123
76 LEU PRO PHE ASP LYS SER THR ILE MET 0.405405 0.929577
77 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.405128 0.87013
78 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.404908 0.694444
79 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.404624 0.780822
80 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.403409 0.819444
81 ARG TYR GLY PHE VAL ALA ASN PHE 0.402367 0.641026
82 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.402235 0.766234
83 MET PHE SER ILE ASP ASN ILE LEU ALA 0.401198 0.757143
84 HIS SER ILE THR TYR LEU LEU PRO VAL 0.401099 0.878378
85 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.401099 0.878378
86 SER LEU TYR ASN THR VAL ALA THR LEU 0.4 0.7
87 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.4 0.873239
88 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.4 0.74026
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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