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Receptor
PDB id Resolution Class Description Source Keywords
2YIG 1.7 Å EC: 3.4.24.- MMP13 IN COMPLEX WITH A NOVEL SELECTIVE NON ZINC BINDING INH HOMO SAPIENS HYDROLASE COLLAGENASE 3 MMP-13 MATRIXMETALLOPROTEASE
Ref.: SELECTIVE NON ZINC BINDING INHIBITORS OF MMP13. BIOORG.MED.CHEM.LETT. V. 21 4215 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5EL A:1273;
B:1270;
Valid;
Valid;
none;
none;
ic50 = 79.4 nM
453.532 C28 H27 N3 O3 c1cc(...
CA A:1275;
A:1277;
B:1273;
B:1274;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
NA A:1278;
B:1275;
M:811;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
22.99 Na [Na+]
ZN A:1274;
A:1276;
B:1271;
B:1272;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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
3WV1 1.98 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF MMP-13 COMPLEXE (2-((6-FLUORO-2-((3-METHOXYBENZYL)CARBAMOYL)-4-OXO-3,4- D IHYDROQUINAZOLIN-5-YL)OXY)ETHYL)BENZOIC ACID HOMO SAPIENS MMP-13 HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF NOVEL, HIGHLY POTENT, AND SELECTIVE QUINAZOLINE-2-CARBOXAMIDE-BASED MATRIX METALLOPROTE (MMP)-13 INHIBITORS WITHOUT A ZINC BINDING GROUP US STRUCTURE-BASED DESIGN APPROACH J.MED.CHEM. V. 57 8886 2014
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3KEJ Ki = 75.9 nM 3EJ C22 H17 F N6 O3 c1cc(cc(c1....
2 4L19 Ki = 0.8 uM 1UA C15 H16 N2 O S Cc1ccc(cc1....
3 5BOT ic50 = 39 uM 4UM C12 H12 N2 O3 CCOC(=O)c1....
4 3KRY Kd < 0.1 nM 3KR C22 H23 F3 N2 O7 S COCCN1CCC(....
5 1XUD ic50 = 8 nM PB4 C22 H20 F2 N4 O2 Cc1cc(ccc1....
6 3I7I ic50 = 620 nM 518 C29 H29 N3 O5 CNC(=O)[C@....
7 3WV1 ic50 = 0.0039 nM WHH C26 H22 F N3 O6 COc1cccc(c....
8 5BPA ic50 = 0.001 uM 4UF C24 H22 N4 O5 CCOC(=O)c1....
9 4JPA ic50 = 3.3 nM AZ6 C21 H23 N7 O5 S C[C@]1(C(=....
10 5B5O ic50 = 1900 nM WMM C12 H11 N5 S2 c1ccc(cc1)....
11 2OW9 ic50 = 30 nM SP6 C21 H16 N2 O4 S c1ccc(cc1)....
12 3ELM ic50 = 0.5 nM 24F C23 H30 N2 O7 S2 CCOc1ccc(c....
13 1CXV - CBP C19 H20 Cl N O6 S c1cc(ccc1O....
14 4A7B - 3W5 C27 H30 N2 O5 S c1cc(ccc1C....
15 3WV2 ic50 = 12 nM WGG C17 H15 N3 O3 COc1cccc(c....
16 4JP4 - AZ4 C19 H23 F4 N7 O5 S c1c(cnc(n1....
17 2OZR ic50 = 0.67 nM GG1 C26 H20 N2 O4 CN1c2ccc(c....
18 5UWK ic50 = 2.3 nM 8OM C25 H27 N3 O5 S2 CC(C)[C@@H....
19 1YOU ic50 = 0.87 nM PFD C20 H19 F N2 O6 CCOCCC1(C(....
20 830C Ki = 0.52 nM RS1 C19 H20 Cl N O6 S c1cc(ccc1O....
21 5BOY ic50 = 2.5 uM 4UE C15 H15 N3 O2 CCOC(=O)c1....
22 3I7G ic50 = 430 nM 732 C20 H23 Cl N2 O3 CNC(=O)[C@....
23 1XUC ic50 = 72 nM PB3 C22 H22 N4 O2 Cc1cccc(c1....
24 1ZTQ ic50 = 1.3 nM 033 C26 H24 N2 O6 S CC(C)[C@@H....
25 456C Ki = 0.17 nM CBP C19 H20 Cl N O6 S c1cc(ccc1O....
26 1XUR ic50 = 6600 nM PB5 C18 H16 N6 O2 c1cc(cnc1)....
27 2D1N Ki = 0.007 uM FA4 C24 H42 N6 O3 [H]/N=C(/N....
28 3KEC ic50 = 130 nM 3KE C24 H21 N5 O4 COc1ccc(cc....
29 5UWM ic50 = 356 nM 8OA C25 H28 N4 O4 S CC(C)[C@H]....
30 3TVC Ki = 18 nM E3P C26 H26 N2 O4 c1ccc(cc1)....
31 3ZXH - E41 C20 H28 N2 O4 S CC(C)CCN([....
32 3KEK Ki = 4.4 nM 3EK C24 H26 F N5 O3 Cc1cc(cc(n....
33 3WV3 ic50 = 24 nM WLL C15 H13 N3 O3 S COc1cccc(c....
34 2YIG ic50 = 79.4 nM 5EL C28 H27 N3 O3 c1cc(ccc1C....
35 5B5P ic50 = 0.2 nM WNN C20 H18 N6 O3 S c1ccc2c(c1....
36 3LJZ Ki = 7.3 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
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: 5EL; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 5EL 1 1
2 3W5 0.5625 0.75
3 3W4 0.5625 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WV1; Ligand: WHH; Similar sites found with APoc: 113
This union binding pocket(no: 1) in the query (biounit: 3wv1.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 3DGY 2GP None
3 2CB8 MYA None
4 1PTR PRB None
5 4DR9 BB2 1.16959
6 3G5K BB2 1.16959
7 1LNX URI 2.46914
8 1L0I PSR 2.5641
9 3O5N BR0 2.67857
10 1RL4 BRR 2.92398
11 1S17 GNR 2.92398
12 3M6P BB2 2.92398
13 1LQY BB2 2.92398
14 5T63 ALA ALA ALA ALA 2.92398
15 3F5A SIA GAL NAG 2.92398
16 2HIM ASN 2.92398
17 1GPM AMP 2.92398
18 4JIZ TYR HIS SEP VAL VAL ARG TYR ALA 2.92398
19 4U60 SIA GAL NGA 2.92398
20 1RL4 BL5 2.92398
21 4GAA BES 3.50877
22 5ZI7 GLU 3.50877
23 2XQ0 BES 3.50877
24 4EOX 0S5 3.50877
25 2ZXG S23 3.50877
26 1A8S PPI 3.50877
27 4C2W ANP 3.50877
28 4ISS TAR 3.50877
29 4WOE 3S5 3.50877
30 5MTE BB2 3.64964
31 1QJI PKF 4.09357
32 1Y79 LYS TRP 4.09357
33 3S6X SIA GAL BGC 4.09357
34 2VYT MLZ 4.09357
35 3HW5 AMP 4.09357
36 3G6N MET ALA SER 4.09357
37 5L44 K26 4.09357
38 5LX6 78P 4.09357
39 6BMN PAP 4.09357
40 5WXU IAC 4.09357
41 3HSS MLA 4.09357
42 1G27 BB1 4.16667
43 3I7V B4P 4.47761
44 4JE7 BB2 4.67836
45 3B9Z CO2 4.67836
46 5NC9 8SZ 4.67836
47 3UWB BB2 5.19481
48 1Q1Y BB2 5.26316
49 4AR8 IP8 GLY PRO ALA 5.26316
50 1ZED PNP 5.26316
51 4QHP 32Q 5.26316
52 5O7E 9NB 5.26316
53 3O01 DXC 5.84795
54 5C79 PBU 5.84795
55 1UA4 AMP 5.84795
56 3CV2 COA 5.84795
57 3QXV MTX 6.34921
58 2YIV YIV 6.43275
59 5UGW GSH 6.43275
60 5JIB OIA 6.43275
61 2NV2 GLN 6.43275
62 1NE7 16G 6.43275
63 3LL9 ADP 6.43275
64 1ATL 0QI 7.01754
65 6BLD DXJ 7.01754
66 1SBR VIB 7.01754
67 5A3Y VAL LYS 7.01754
68 4TMN 0PK 7.01754
69 1J78 OLA 7.60234
70 3CQL NAG 7.60234
71 2OKL BB2 8.18713
72 4KX8 L2O VAL VAL ASP 8.18713
73 4AIG FLX 8.18713
74 1FWM CB3 8.18713
75 4X1Z FUC GAL NDG 8.18713
76 1XVB BHL BHL 8.18713
77 3HNA SAH 8.18713
78 1NU4 MLA 8.24742
79 1DCP HBI 8.65385
80 5AEW BNL 8.77193
81 1KUK PCA LYS TRP 9.35672
82 5KD8 TNR 9.35672
83 1R6N 434 9.35672
84 1BKC INN 10.5263
85 2FV5 541 10.5263
86 4B52 RDF 10.5263
87 4OGQ 2WD 10.5263
88 5LX9 OLB 10.5263
89 5JF2 SF7 11.1111
90 3TY3 GGG 11.1111
91 1WS1 BB2 11.5385
92 4WKI 3PW 11.6959
93 6A5Y 9CR 11.6959
94 2Y69 CHD 12.8571
95 5KDS A2G THR ALA PRO GLY GLY NAG SIA 12.8655
96 3ZVS MLI 13.125
97 5MZI FYK 13.4503
98 2Z9I GLY ALA THR VAL 13.4503
99 3DWB RDF 14.6199
100 5KAX RHQ 15.0602
101 1RGE 2GP 15.625
102 3KO0 TFP 15.8416
103 3E3U NVC 16.3743
104 6CGN DA 18.1287
105 2EW5 Y12 19.2982
106 6BTN E8M 19.883
107 6BSL EVV 19.883
108 6BTP E8J 19.883
109 6BSM E7D 19.883
110 6BTQ E8S 19.883
111 5W97 CHD 26.087
112 5ZCO CHD 26.087
113 5Z84 CHD 26.087
Pocket No.: 2; Query (leader) PDB : 3WV1; Ligand: WHH; Similar sites found with APoc: 29
This union binding pocket(no: 2) in the query (biounit: 3wv1.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 2VWA PTY None
2 3KIF GDL 1.88679
3 5N26 CPT 2.92398
4 4TV1 36M 2.92398
5 2HIM ASP 2.92398
6 4U60 SIA 2.92398
7 4V3I ASP LEU THR ARG PRO 3.50877
8 1B4P GPS 3.50877
9 4OB6 S2T 3.50877
10 1XZ3 ICF 4.09357
11 2XDQ MGX 4.09357
12 5KK4 44E 4.16667
13 3KP6 SAL 4.63576
14 2VAR AMP 4.67836
15 2ZL4 ALA ALA ALA ALA 5.26316
16 3AHO 3A2 5.26316
17 1USI PHE 5.84795
18 4GYS MLI 5.84795
19 2E0N SAH 6.43275
20 4ZU3 4SD 7.01754
21 5C1M OLC 7.2
22 4C2C ALA ALA ALA 7.60234
23 1GPJ CIT 8.18713
24 1V9A SAH 8.18713
25 3TDC 0EU 9.94152
26 5KDX GAL TNR 10.5263
27 5WP4 PC 12.8655
28 1ZEI CRS 13.2075
29 1NME 159 23.2877
Pocket No.: 3; Query (leader) PDB : 3WV1; Ligand: WHH; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 3wv1.bio3) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 4LNP VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 3.27869
2 4BCQ TJF 5.26316
3 4NTO 1PW 9.35672
4 3ZZH NLG 21.6374
Pocket No.: 4; Query (leader) PDB : 3WV1; Ligand: WHH; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 3wv1.bio3) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 1WLJ U5P 1.16959
2 1NML CIT 2.92398
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