Receptor
PDB id Resolution Class Description Source Keywords
1Y93 1.03 Å EC: 3.4.24.65 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MMP12 COM WITH ACETOHYDROXAMIC ACID AT ATOMIC RESOLUTION HOMO SAPIENS MATRIX METALLOPROTEINASE MMP12 ELASTASE COMPLEX (ELASTASEINHIBITOR) METALLO ELASTASE ACETOHYDROXAMIC ACID HYDROLA
Ref.: CONFORMATIONAL VARIABILITY OF MATRIX METALLOPROTEIN BEYOND A SINGLE 3D STRUCTURE PROC.NATL.ACAD.SCI.USA V. 102 5334 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:266;
A:267;
A:268;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
HAE A:301;
 Valid;
 none;
 Kd = 8 mM
75.067 C2 H5 N O2 CC(=O...
ZN A:264;
A:265;
 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
4GQL 1.15 Å EC: 3.4.24.65 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MMP12 IN WITH SELECTIVE PHOSPHINIC INHIBITOR RXP470.1 HOMO SAPIENS POTENT SELECTIVE PHOSPHINIC INHIBITOR METZINCIN ZINC PROTEHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: MOLECULAR DETERMINANTS OF A SELECTIVE MATRIX METALLOPROTEASE-12 INHIBITOR: INSIGHTS FROM CRYSTAL AND THERMODYNAMIC STUDIES. J.MED.CHEM. V. 56 1149 2013
Members (58)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I4O - V28 C28 H35 N5 O9 S CC(C)[C@H]....
2 4GQL Ki = 0.26 nM R47 C35 H35 Br Cl N4 O10 P c1cc(cc(c1....
3 1UTT ic50 = 24 uM CP8 C19 H20 N2 O4 S C[N@@]1c2c....
4 5I0L ic50 = 18 nM H27 C34 H42 N4 O12 S2 CC(C)[C@H]....
5 4EFS Ki = 2.5 nM E37 C22 H20 N2 O4 S c1ccc(cc1)....
6 4GR3 Ki = 15.5 nM R45 C29 H32 Br N4 O10 P c1ccc(cc1)....
7 5CZM - R47 C35 H35 Br Cl N4 O10 P c1cc(cc(c1....
8 6RLY Ki = 17.5 uM K8T C21 H20 N2 O3 c1ccc(cc1)....
9 1Y93 Kd = 8 mM HAE C2 H5 N O2 CC(=O)NO
10 6RD0 Ki = 17.7 uM K0Q C17 H17 N3 O3 c1ccc2c(c1....
11 3TSK - QEG C29 H32 N4 O6 S c1ccc(cc1)....
12 2W0D ic50 ~ 2 nM CGS C18 H23 N3 O5 S CC(C)[C@H]....
13 3F16 Kd = 5.91 nM HS3 C10 H12 N2 O6 S COc1ccc(cc....
14 5D3C - 56O C30 H32 Cl N5 O10 c1cc(cc(c1....
15 3NX7 Kd = 7.88 nM NHK C11 H16 N2 O6 S COc1ccc(cc....
16 3N2U - D3X C17 H26 N2 O11 S COc1ccc(cc....
17 2OXW - ILE ALA GLY n/a n/a
18 3EHY Ki = 1.4 uM TBL C10 H13 N O5 S C[C@H](C(=....
19 1UTZ ic50 = 0.014 uM PF3 C25 H20 N2 O3 S c1ccc(cc1)....
20 3LKA Kd = 1.5 mM M4S C7 H9 N O3 S COc1ccc(cc....
21 3F19 Kd = 65.1 nM HS6 C8 H7 F N2 O4 S c1cc(ccc1F....
22 5L7F Ki = 0.9 nM R47 6PJ n/a n/a
23 6ENM - LPW C21 H19 N O5 S COc1ccc(cc....
24 3EHX Ki = 25 nM BDL C18 H21 N O4 S CC(C)C[C@H....
25 6EOX - BKW C21 H18 O5 S COc1ccc(cc....
26 2HU6 Kd = 154 uM 37A C20 H21 N3 O5 c1ccc(cc1)....
27 3N2V - JT5 C16 H18 N2 O5 S c1ccc(cc1)....
28 3F18 Kd = 39.5 nM HS5 C10 H11 F N2 O5 S c1cc(ccc1F....
29 4GR8 Ki = 14.7 nM R4C C25 H28 Br N4 O6 P C[C@@H](C(....
30 3F15 Kd = 7.88 nM HS1 C12 H16 N2 O7 S COc1ccc(cc....
31 6ELA - B9Z C24 H22 O5 S COc1ccc(cc....
32 5N5J - HAE C2 H5 N O2 CC(=O)NO
33 2OXZ - ILE ALA GLY n/a n/a
34 3LIK Ki = 1.92 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
35 5I43 - 67M C37 H47 N5 O13 S CC(C)[C@H]....
36 3F17 Kd = 2.36 nM HS4 C14 H14 N2 O4 S c1ccc(cc1)....
37 6EKN - B9N C24 H22 O7 S COc1ccc(cc....
38 5D2B - 56O C30 H32 Cl N5 O10 c1cc(cc(c1....
39 2WO8 ic50 = 0.52 uM 077 C17 H18 O3 c1ccc(cc1)....
40 1OS2 - HAE C2 H5 N O2 CC(=O)NO
41 4GR0 Ki = 0.28 nM R4B C31 H31 Br Cl N4 O6 P C[C@@H](C(....
42 2WOA ic50 = 1.15 uM 576 C18 H18 O3 c1ccc-2c(c....
43 3LK8 Kd = 19.7 nM Z79 C9 H12 N2 O5 S COc1ccc(cc....
44 5L79 Ki = 0.9 nM R47 6PJ n/a n/a
45 3F1A Kd = 61.1 nM HS7 C8 H8 N2 O4 S c1ccc(cc1)....
46 5N5K - HAE C2 H5 N O2 CC(=O)NO
47 2WO9 ic50 = 0.062 uM 068 C19 H20 O4 CC(=O)c1cc....
48 3LJG Ki = 18.6 nM EEF C25 H29 N3 O7 c1ccc(cc1)....
49 5I3M - 67F C28 H38 N4 O9 S2 CC(C)[C@@H....
50 1RMZ - NGH C13 H20 N2 O5 S CC(C)C[N@]....
51 3LIL Ki = 8.3 nM EEA C28 H29 Cl N4 O8 c1cc(cc(c1....
52 4I03 - L88 C58 H66 N4 O11 S2 c1ccc(cc1)....
53 1ROS ic50 = 0.0017 uM DEO C28 H25 N O6 CCOc1ccc(c....
54 5CXA - 55L C30 H31 Cl N4 O10 c1cc(cc(c1....
55 5I2Z - V24 C34 H41 N5 O12 S CC(C)[C@H]....
56 1JK3 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
57 3LIR Ki = 119 nM EEC C22 H26 N4 O8 c1ccc(cc1)....
58 3TS4 Ki = 1.9 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I4O - V28 C28 H35 N5 O9 S CC(C)[C@H]....
2 4GQL Ki = 0.26 nM R47 C35 H35 Br Cl N4 O10 P c1cc(cc(c1....
3 1UTT ic50 = 24 uM CP8 C19 H20 N2 O4 S C[N@@]1c2c....
4 5I0L ic50 = 18 nM H27 C34 H42 N4 O12 S2 CC(C)[C@H]....
5 4EFS Ki = 2.5 nM E37 C22 H20 N2 O4 S c1ccc(cc1)....
6 4GR3 Ki = 15.5 nM R45 C29 H32 Br N4 O10 P c1ccc(cc1)....
7 5CZM - R47 C35 H35 Br Cl N4 O10 P c1cc(cc(c1....
8 6RLY Ki = 17.5 uM K8T C21 H20 N2 O3 c1ccc(cc1)....
9 1Y93 Kd = 8 mM HAE C2 H5 N O2 CC(=O)NO
10 6RD0 Ki = 17.7 uM K0Q C17 H17 N3 O3 c1ccc2c(c1....
11 3TSK - QEG C29 H32 N4 O6 S c1ccc(cc1)....
12 2W0D ic50 ~ 2 nM CGS C18 H23 N3 O5 S CC(C)[C@H]....
13 3F16 Kd = 5.91 nM HS3 C10 H12 N2 O6 S COc1ccc(cc....
14 5D3C - 56O C30 H32 Cl N5 O10 c1cc(cc(c1....
15 3NX7 Kd = 7.88 nM NHK C11 H16 N2 O6 S COc1ccc(cc....
16 3N2U - D3X C17 H26 N2 O11 S COc1ccc(cc....
17 2OXW - ILE ALA GLY n/a n/a
18 3EHY Ki = 1.4 uM TBL C10 H13 N O5 S C[C@H](C(=....
19 1UTZ ic50 = 0.014 uM PF3 C25 H20 N2 O3 S c1ccc(cc1)....
20 3LKA Kd = 1.5 mM M4S C7 H9 N O3 S COc1ccc(cc....
21 3F19 Kd = 65.1 nM HS6 C8 H7 F N2 O4 S c1cc(ccc1F....
50% Homology Family (165)
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 = 18 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 6RLY Ki = 17.5 uM K8T C21 H20 N2 O3 c1ccc(cc1)....
35 1Y93 Kd = 8 mM HAE C2 H5 N O2 CC(=O)NO
36 6RD0 Ki = 17.7 uM K0Q C17 H17 N3 O3 c1ccc2c(c1....
37 3TSK - QEG C29 H32 N4 O6 S c1ccc(cc1)....
38 2W0D ic50 ~ 2 nM CGS C18 H23 N3 O5 S CC(C)[C@H]....
39 3F16 Kd = 5.91 nM HS3 C10 H12 N2 O6 S COc1ccc(cc....
40 5D3C - 56O C30 H32 Cl N5 O10 c1cc(cc(c1....
41 3NX7 Kd = 7.88 nM NHK C11 H16 N2 O6 S COc1ccc(cc....
42 3N2U - D3X C17 H26 N2 O11 S COc1ccc(cc....
43 2OXW - ILE ALA GLY n/a n/a
44 3EHY Ki = 1.4 uM TBL C10 H13 N O5 S C[C@H](C(=....
45 1UTZ ic50 = 0.014 uM PF3 C25 H20 N2 O3 S c1ccc(cc1)....
46 3LKA Kd = 1.5 mM M4S C7 H9 N O3 S COc1ccc(cc....
47 3F19 Kd = 65.1 nM HS6 C8 H7 F N2 O4 S c1cc(ccc1F....
48 5L7F Ki = 0.9 nM R47 6PJ n/a n/a
49 6ENM - LPW C21 H19 N O5 S COc1ccc(cc....
50 3EHX Ki = 25 nM BDL C18 H21 N O4 S CC(C)C[C@H....
51 6EOX - BKW C21 H18 O5 S COc1ccc(cc....
52 2HU6 Kd = 154 uM 37A C20 H21 N3 O5 c1ccc(cc1)....
53 3N2V - JT5 C16 H18 N2 O5 S c1ccc(cc1)....
54 3F18 Kd = 39.5 nM HS5 C10 H11 F N2 O5 S c1cc(ccc1F....
55 4GR8 Ki = 14.7 nM R4C C25 H28 Br N4 O6 P C[C@@H](C(....
56 3F15 Kd = 7.88 nM HS1 C12 H16 N2 O7 S COc1ccc(cc....
57 6ELA - B9Z C24 H22 O5 S COc1ccc(cc....
58 5N5J - HAE C2 H5 N O2 CC(=O)NO
59 2OXZ - ILE ALA GLY n/a n/a
60 3LIK Ki = 1.92 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
61 5I43 - 67M C37 H47 N5 O13 S CC(C)[C@H]....
62 3F17 Kd = 2.36 nM HS4 C14 H14 N2 O4 S c1ccc(cc1)....
63 6EKN - B9N C24 H22 O7 S COc1ccc(cc....
64 5D2B - 56O C30 H32 Cl N5 O10 c1cc(cc(c1....
65 2WO8 ic50 = 0.52 uM 077 C17 H18 O3 c1ccc(cc1)....
66 1OS2 - HAE C2 H5 N O2 CC(=O)NO
67 4GR0 Ki = 0.28 nM R4B C31 H31 Br Cl N4 O6 P C[C@@H](C(....
68 2WOA ic50 = 1.15 uM 576 C18 H18 O3 c1ccc-2c(c....
69 3LK8 Kd = 19.7 nM Z79 C9 H12 N2 O5 S COc1ccc(cc....
70 5L79 Ki = 0.9 nM R47 6PJ n/a n/a
71 3F1A Kd = 61.1 nM HS7 C8 H8 N2 O4 S c1ccc(cc1)....
72 5N5K - HAE C2 H5 N O2 CC(=O)NO
73 2WO9 ic50 = 0.062 uM 068 C19 H20 O4 CC(=O)c1cc....
74 3LJG Ki = 18.6 nM EEF C25 H29 N3 O7 c1ccc(cc1)....
75 5I3M - 67F C28 H38 N4 O9 S2 CC(C)[C@@H....
76 1RMZ - NGH C13 H20 N2 O5 S CC(C)C[N@]....
77 3LIL Ki = 8.3 nM EEA C28 H29 Cl N4 O8 c1cc(cc(c1....
78 4I03 - L88 C58 H66 N4 O11 S2 c1ccc(cc1)....
79 1ROS ic50 = 0.0017 uM DEO C28 H25 N O6 CCOc1ccc(c....
80 5CXA - 55L C30 H31 Cl N4 O10 c1cc(cc(c1....
81 5I2Z - V24 C34 H41 N5 O12 S CC(C)[C@H]....
82 1JK3 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
83 3LIR Ki = 119 nM EEC C22 H26 N4 O8 c1ccc(cc1)....
84 3TS4 Ki = 1.9 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
85 3KEJ Ki = 75.9 nM 3EJ C22 H17 F N6 O3 c1cc(cc(c1....
86 4L19 Ki = 0.8 uM 1UA C15 H16 N2 O S Cc1ccc(cc1....
87 5BOT ic50 = 39 uM 4UM C12 H12 N2 O3 CCOC(=O)c1....
88 3KRY ic50 = 0.1 nM 3KR C22 H23 F3 N2 O7 S COCCN1CCC(....
89 1XUD ic50 = 8 nM PB4 C22 H20 F2 N4 O2 Cc1cc(ccc1....
90 3I7I ic50 = 620 nM 518 C29 H29 N3 O5 CNC(=O)[C@....
91 3WV1 ic50 = 0.0039 nM WHH C26 H22 F N3 O6 COc1cccc(c....
92 5BPA ic50 = 0.001 uM 4UF C24 H22 N4 O5 CCOC(=O)c1....
93 4JPA ic50 = 3.3 nM AZ6 C21 H23 N7 O5 S C[C@]1(C(=....
94 5B5O ic50 = 1900 nM WMM C12 H11 N5 S2 c1ccc(cc1)....
95 2OW9 ic50 = 30 nM SP6 C21 H16 N2 O4 S c1ccc(cc1)....
96 3ELM Ki = 0.19 nM 24F C23 H30 N2 O7 S2 CCOc1ccc(c....
97 1CXV - CBP C19 H20 Cl N O6 S c1cc(ccc1O....
98 4A7B - 3W5 C27 H30 N2 O5 S c1cc(ccc1C....
99 3WV2 ic50 = 12 nM WGG C17 H15 N3 O3 COc1cccc(c....
100 4JP4 - AZ4 C19 H23 F4 N7 O5 S c1c(cnc(n1....
101 2OZR ic50 = 0.67 nM GG1 C26 H20 N2 O4 CN1c2ccc(c....
102 5UWK Ki = 2.3 nM 8OM C25 H27 N3 O5 S2 CC(C)[C@@H....
103 1YOU ic50 = 0.87 nM PFD C20 H19 F N2 O6 CCOCCC1(C(....
104 830C Ki = 0.52 nM RS1 C19 H20 Cl N O6 S c1cc(ccc1O....
105 5BOY ic50 = 2.5 uM 4UE C15 H15 N3 O2 CCOC(=O)c1....
106 3I7G ic50 = 430 nM 732 C20 H23 Cl N2 O3 CNC(=O)[C@....
107 1XUC ic50 = 72 nM PB3 C22 H22 N4 O2 Cc1cccc(c1....
108 1ZTQ ic50 = 1.3 nM 033 C26 H24 N2 O6 S CC(C)[C@@H....
109 456C Ki = 0.17 nM CBP C19 H20 Cl N O6 S c1cc(ccc1O....
110 1XUR ic50 = 6600 nM PB5 C18 H16 N6 O2 c1cc(cnc1)....
111 2D1N Ki = 0.007 uM FA4 C24 H42 N6 O3 [H]/N=C(/N....
112 3KEC ic50 = 58 nM 3KE C24 H21 N5 O4 COc1ccc(cc....
113 5UWM ic50 = 356 nM 8OA C25 H28 N4 O4 S CC(C)[C@H]....
114 3TVC Ki = 18 nM E3P C26 H26 N2 O4 c1ccc(cc1)....
115 3ZXH - E41 C20 H28 N2 O4 S CC(C)CCN([....
116 3KEK Ki = 4.4 nM 3EK C24 H26 F N5 O3 Cc1cc(cc(n....
117 3WV3 ic50 = 24 nM WLL C15 H13 N3 O3 S COc1cccc(c....
118 2YIG ic50 = 79.4 nM 5EL C28 H27 N3 O3 c1cc(ccc1C....
119 5B5P ic50 = 0.2 nM WNN C20 H18 N6 O3 S c1ccc2c(c1....
120 3LJZ Ki = 7.3 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
121 6HV2 - ILE MET ILE SER PHE n/a n/a
122 1MNC - PLH C18 H27 N3 O4 CC(C)C[C@H....
123 3DPE ic50 = 57 nM AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
124 1I76 - BSI C22 H19 N O4 S c1ccc(cc1)....
125 1ZP5 ic50 = 1200 uM 2NI C17 H17 N3 O3 CN(CCOc1cc....
126 1JAP - PRO LEU GLY HOA n/a n/a
127 2OY2 - ILE ALA GLY n/a n/a
128 1I73 - PRO LEU PAT n/a n/a
129 3DNG ic50 = 7.4 nM AXA C22 H21 N5 O5 S c1cc2c(cc1....
130 1JAO Ki = 1.2 uM 0D3 C15 H21 N3 O3 S NULL
131 1ZS0 Ki = 0.7 uM EIN C17 H22 N O6 P S CC(C)[C@@H....
132 1BZS ic50 = 10 nM BSI C22 H19 N O4 S c1ccc(cc1)....
133 1JAQ Ki = 33 uM 01S C12 H22 N4 O5 NULL
134 1KBC - HLE RIN n/a n/a
135 1JAN - PRO LEU GLY HOA n/a n/a
136 5H8X ic50 = 3.1 uM 7FY C18 H15 N O4 S c1ccc(cc1)....
137 1MMB - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
138 3DPF - AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
139 1JJ9 ic50 = 1700 nM BBT C17 H21 N3 O4 c1ccc(cc1)....
140 1ZVX Ki = 0.6 nM FIN C17 H22 N O6 P S CC(C)[C@H]....
141 3TT4 Ki = 5.3 nM E1S C19 H22 N2 O4 S Cc1ccc(s1)....
142 1MMQ Ki = 0.03 uM RRS C25 H36 N4 O4 CC(C)C[C@H....
143 2Y6C ic50 = 0.0001 M TQI C18 H14 Cl F3 N2 O4 S c1ccc2c(c1....
144 1MMP Ki = 0.85 uM RSS C25 H35 N3 O4 CC(C)C[C@H....
145 1MMR Ki = 4 uM SRS C25 H39 N5 O2 S CC(C)C[C@H....
146 4JQG - 8MC PRO LEU GLY PFF DNW ALA ARG NH2 n/a n/a
147 1GKC - NFH C15 H29 N3 O4 CC(C)C[C@H....
148 5I12 ic50 = 1200 nM H27 C34 H42 N4 O12 S2 CC(C)[C@H]....
149 1GKD - STN BUM n/a n/a
150 2OW0 - 6MR C23 H19 I N2 O4 S c1ccc2c(c1....
151 4WZV ic50 = 0.43 nM E40 C28 H29 N3 O8 S CC(C)ON([C....
152 2OVX - 4MR C24 H22 N6 O4 c1ccc(cc1)....
153 6ESM - B9Z C24 H22 O5 S COc1ccc(cc....
154 4JIJ - 8MC PRO LEU GLY PHI DNW ALA ARG NH2 n/a n/a
155 4XCT ic50 = 6.7 nM N73 C20 H24 N2 O5 S CC(C)[C@H]....
156 2OW1 - 7MR C16 H15 F3 N2 O5 S c1ccc(cc1)....
157 2OVZ - 5MR C30 H29 N4 O5 P c1ccc(cc1)....
158 1CGL Ki = 135 nM 0ED C33 H47 N5 O7 NULL
159 966C Ki = 23 nM RS2 C19 H21 N O6 S c1ccc(cc1)....
160 2TCL ic50 = 9 nM RO4 C19 H35 N3 O6 CCOC(=O)[C....
161 1HFC - PLH C18 H27 N3 O4 CC(C)C[C@H....
162 5UE4 Kd = 3.3 uM 5XQ C16 H16 N4 O2 S2 Cc1c(sc(n1....
163 1RM8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
164 1Q3A - NGH C13 H20 N2 O5 S CC(C)C[N@]....
165 5H0U - HIS HIS HIS HIS HIS HIS n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HAE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HAE 1 1
2 NHY 0.466667 0.633333
Similar Ligands (3D)
Ligand no: 1; Ligand: HAE; Similar ligands found: 237
No: Ligand Similarity coefficient
1 NMU 1.0000
2 ALA 1.0000
3 F3V 1.0000
4 2A3 1.0000
5 J3K 1.0000
6 2A1 1.0000
7 61G 1.0000
8 FAH 1.0000
9 GOA 1.0000
10 GLY 1.0000
11 PPI 1.0000
12 MGX 1.0000
13 TSZ 1.0000
14 AGU 1.0000
15 AKR 1.0000
16 F50 1.0000
17 GLV 1.0000
18 NIE 1.0000
19 HVB 0.9964
20 ATO 0.9886
21 R3W 0.9860
22 BRP 0.9856
23 1BP 0.9839
24 CP2 0.9835
25 TCV 0.9819
26 GOL 0.9776
27 BXA 0.9746
28 GXV 0.9711
29 OXL 0.9691
30 3GR 0.9690
31 MEU 0.9664
32 LAC 0.9650
33 OXM 0.9648
34 HGY 0.9630
35 MMU 0.9615
36 BU4 0.9594
37 2HA 0.9592
38 DAL 0.9592
39 PYR 0.9589
40 GBL 0.9587
41 3MT 0.9583
42 ACT 0.9580
43 PXO 0.9578
44 1CB 0.9576
45 OXD 0.9575
46 NIS 0.9575
47 6SP 0.9570
48 3OH 0.9563
49 AOA 0.9563
50 HBS 0.9557
51 HBR 0.9545
52 MZY 0.9544
53 BAQ 0.9539
54 CYS 0.9537
55 2OP 0.9528
56 ABA 0.9524
57 PYM 0.9515
58 ATQ 0.9507
59 BUO 0.9501
60 ACM 0.9497
61 3TR 0.9497
62 AMT 0.9497
63 HOW 0.9484
64 ALQ 0.9481
65 4MZ 0.9479
66 1MZ 0.9479
67 BUA 0.9478
68 2AI 0.9474
69 2MZ 0.9473
70 SEY 0.9471
71 MR3 0.9468
72 AXO 0.9468
73 5Y9 0.9462
74 NAK 0.9459
75 5MP 0.9456
76 CRD 0.9448
77 SAR 0.9445
78 5KX 0.9442
79 JZ6 0.9433
80 BAL 0.9427
81 AF3 0.9415
82 9A4 0.9414
83 EGD 0.9413
84 BMD 0.9407
85 ETF 0.9392
86 D2P 0.9392
87 BEF 0.9389
88 3ZS 0.9385
89 BYZ 0.9369
90 EDO 0.9366
91 13D 0.9362
92 TRI 0.9359
93 IPA 0.9356
94 3CL 0.9346
95 PZO 0.9342
96 ALF 0.9341
97 2PO 0.9341
98 78T 0.9341
99 ES3 0.9339
100 IMD 0.9327
101 HUH 0.9320
102 NOE 0.9310
103 OSM 0.9294
104 VSO 0.9289
105 PYZ 0.9289
106 3BB 0.9271
107 KCS 0.9264
108 TF4 0.9260
109 9A7 0.9253
110 2KT 0.9247
111 BRJ 0.9244
112 XAP 0.9230
113 XIX 0.9222
114 HYN 0.9212
115 HSW 0.9208
116 FW5 0.9200
117 BBU 0.9183
118 TAN 0.9182
119 THR 0.9178
120 MTG 0.9167
121 MB3 0.9162
122 SER 0.9155
123 SLP 0.9155
124 25T 0.9148
125 24T 0.9147
126 03W 0.9141
127 DGY 0.9141
128 8FH 0.9138
129 DSN 0.9135
130 DE2 0.9133
131 HIU 0.9130
132 DCE 0.9129
133 HUI 0.9125
134 3PY 0.9123
135 2RA 0.9120
136 CNH 0.9113
137 DXX 0.9107
138 P1R 0.9107
139 SMB 0.9107
140 DBB 0.9105
141 A3B 0.9105
142 KG7 0.9105
143 A2Q 0.9097
144 0PY 0.9095
145 B20 0.9092
146 BUB 0.9092
147 CEJ 0.9088
148 TB0 0.9081
149 MMZ 0.9076
150 BNZ 0.9068
151 E60 0.9064
152 QPT 0.9061
153 MZ0 0.9053
154 1AC 0.9052
155 CYH 0.9052
156 CXL 0.9052
157 3BR 0.9044
158 HAI 0.9040
159 4AX 0.9036
160 1DH 0.9027
161 7EX 0.9022
162 BXO 0.9020
163 0CL 0.9018
164 HSL 0.9017
165 PHZ 0.9009
166 KSW 0.9001
167 L60 0.8989
168 39J 0.8987
169 MBN 0.8986
170 DTI 0.8985
171 V1L 0.8983
172 9PO 0.8982
173 DMI 0.8979
174 MMQ 0.8976
175 LGA 0.8970
176 2IM 0.8969
177 HVK 0.8967
178 MCH 0.8965
179 2AP 0.8965
180 3AP 0.8965
181 93B 0.8962
182 4AP 0.8960
183 HRZ 0.8958
184 CHT 0.8957
185 VN4 0.8956
186 ETX 0.8954
187 C2N 0.8950
188 MSF 0.8950
189 IPH 0.8932
190 PRI 0.8929
191 WOT 0.8924
192 DCY 0.8923
193 NVI 0.8919
194 GXE 0.8916
195 MLI 0.8915
196 1SP 0.8914
197 DMG 0.8910
198 PUT 0.8905
199 TMO 0.8895
200 PIH 0.8892
201 ITU 0.8891
202 8CL 0.8886
203 BVG 0.8880
204 BVC 0.8866
205 HVQ 0.8866
206 2EZ 0.8852
207 FPO 0.8845
208 HV2 0.8841
209 HHN 0.8839
210 03S 0.8836
211 CB0 0.8824
212 FJO 0.8823
213 C5J 0.8823
214 ETM 0.8821
215 TTO 0.8813
216 MTD 0.8809
217 2HP 0.8801
218 TBU 0.8790
219 XPO 0.8788
220 MLA 0.8772
221 HGW 0.8770
222 TAY 0.8753
223 DSS 0.8752
224 8X3 0.8750
225 PPF 0.8749
226 TAU 0.8749
227 PO4 0.8746
228 2HE 0.8727
229 BF4 0.8713
230 HLT 0.8706
231 GB 0.8702
232 2PA 0.8676
233 3HL 0.8672
234 3HR 0.8672
235 P2D 0.8665
236 73M 0.8625
237 FUS 0.8594
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GQL; Ligand: R47; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4gql.bio1) has 69 residues
No: Leader PDB Ligand Sequence Similarity
1 4DD8 BAT 8.1761
2 4DD8 BAT 8.1761
3 1YP1 LYS ASN LEU 10.6918
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