Receptor
PDB id Resolution Class Description Source Keywords
3DPE 1.6 Å EC: 3.4.24.7 CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN MMP-8 AND A NON-ZIN CHELATING INHIBITOR HOMO SAPIENS HYDROLASE SELECTIVE INHIBITION NON-ZINC CHELATING INHIBITOCALCIUM COLLAGEN DEGRADATION EXTRACELLULAR MATRIX GLYCOPMETAL-BINDING METALLOPROTEASE POLYMORPHISM PROTEASE SECZINC ZYMOGEN
Ref.: EXTRA BINDING REGION INDUCED BY NON-ZINC CHELATING INHIBITORS INTO THE S(1)' SUBSITE OF MATRIX METALLOPROTEINASE 8 (MMP-8) J.MED.CHEM. V. 52 1040 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AXB A:1;
 Valid;
 none;
 ic50 = 57 nM
539.583 C24 H21 N5 O6 S2 c1cc2...
CA A:996;
A:997;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
ZN A:998;
A:999;
 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
1ZVX 1.87 Å EC: 3.4.24.7 CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN MMP-8 AND A PHOSPHO INHIBITOR (R-ENANTIOMER) HOMO SAPIENS STEREOSELECTIVE INHIBITION PHOSPHONIC INHIBITORS HYDROLASESULFONAMIDE JUNCTION
Ref.: STRUCTURAL INSIGHT INTO THE STEREOSELECTIVE INHIBIT MMP-8 BY ENANTIOMERIC SULFONAMIDE PHOSPHONATES. J.MED.CHEM. V. 49 923 2006
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1MNC - PLH C18 H27 N3 O4 CC(C)C[C@H....
2 3DPE ic50 = 57 nM AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
3 1I76 - BSI C22 H19 N O4 S c1ccc(cc1)....
4 1ZP5 ic50 = 1200 uM 2NI C17 H17 N3 O3 CN(CCOc1cc....
5 1JAP - PRO LEU GLY HOA n/a n/a
6 2OY2 - ILE ALA GLY n/a n/a
7 1I73 - PRO LEU PAT n/a n/a
8 3DNG ic50 = 7.4 nM AXA C22 H21 N5 O5 S c1cc2c(cc1....
9 1JAO Ki = 1.2 uM 0D3 C15 H21 N3 O3 S NULL
10 1ZS0 Ki = 0.7 uM EIN C17 H22 N O6 P S CC(C)[C@@H....
11 1BZS ic50 = 10 nM BSI C22 H19 N O4 S c1ccc(cc1)....
12 1JAQ Ki = 33 uM 01S C12 H22 N4 O5 NULL
13 1KBC - HLE RIN n/a n/a
14 1JAN - PRO LEU GLY HOA n/a n/a
15 5H8X ic50 = 3.1 uM 7FY C18 H15 N O4 S c1ccc(cc1)....
16 1MMB - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
17 3DPF - AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
18 1JJ9 ic50 = 1700 nM BBT C17 H21 N3 O4 c1ccc(cc1)....
19 1ZVX Ki = 0.6 nM FIN C17 H22 N O6 P S CC(C)[C@H]....
20 3TT4 Ki = 5.3 nM E1S C19 H22 N2 O4 S Cc1ccc(s1)....
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 = 39.5 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 ic50 = 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 Ki = 0.19 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 Ki = 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 = 58 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 (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: AXB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AXB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: AXB; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZVX; Ligand: FIN; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1zvx.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1BKC INN 7.97546
2 1YP1 LYS ASN LEU 13.4969
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