Receptor
PDB id Resolution Class Description Source Keywords
830C 1.6 Å EC: 3.4.24.- COLLAGENASE-3 (MMP-13) COMPLEXED TO A SULPHONE-BASED HYDROXAMIC ACID HOMO SAPIENS MATRIX METALLOPROTEASE
Ref.: CRYSTAL STRUCTURES OF MMP-1 AND -13 REVEAL THE STRUCTURAL BASIS FOR SELECTIVITY OF COLLAGENASE INHIBITORS. NAT.STRUCT.BIOL. V. 6 217 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:274;
B:274;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
RS1 A:1;
B:1;
Valid;
Valid;
none;
none;
Ki = 0.52 nM
425.883 C19 H20 Cl N O6 S c1cc(...
ZN A:272;
A:273;
B:272;
B:273;
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 (137)
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 4GQL Ki = 0.26 nM R47 C35 H35 Br Cl N4 O10 P c1cc(cc(c1....
25 1UTT ic50 = 24 uM CP8 C19 H20 N2 O4 S C[N@@]1c2c....
26 5I0L ic50 = 10 nM H27 C34 H42 N4 O12 S2 CC(C)[C@H]....
27 4EFS Ki = 2.5 nM E37 C22 H20 N2 O4 S c1ccc(cc1)....
28 4GR3 Ki = 15.5 nM R45 C29 H32 Br N4 O10 P c1ccc(cc1)....
29 5CZM - R47 C35 H35 Br Cl N4 O10 P c1cc(cc(c1....
30 1Y93 Kd = 8 mM HAE C2 H5 N O2 CC(=O)NO
31 3TSK - QEG C29 H32 N4 O6 S c1ccc(cc1)....
32 2W0D ic50 ~ 2 nM CGS C18 H23 N3 O5 S CC(C)[C@H]....
33 3F16 Kd = 5.91 nM HS3 C10 H12 N2 O6 S COc1ccc(cc....
34 5D3C - 56O C30 H32 Cl N5 O10 c1cc(cc(c1....
35 3NX7 Kd = 7.88 nM NHK C11 H16 N2 O6 S COc1ccc(cc....
36 3N2U - D3X C17 H26 N2 O11 S COc1ccc(cc....
37 2OXW - ILE ALA GLY n/a n/a
38 3EHY Ki = 1.4 uM TBL C10 H13 N O5 S C[C@H](C(=....
39 1UTZ ic50 = 0.014 uM PF3 C25 H20 N2 O3 S c1ccc(cc1)....
40 3LKA Kd = 1.5 mM M4S C7 H9 N O3 S COc1ccc(cc....
41 3F19 Kd = 65.1 nM HS6 C8 H7 F N2 O4 S c1cc(ccc1F....
42 5L7F Ki = 0.9 nM R47 6PJ n/a n/a
43 3EHX Ki = 25 nM BDL C18 H21 N O4 S CC(C)C[C@H....
44 2HU6 Kd = 154 uM 37A C20 H21 N3 O5 c1ccc(cc1)....
45 3N2V - JT5 C16 H18 N2 O5 S c1ccc(cc1)....
46 3F18 Kd = 29.5 nM HS5 C10 H11 F N2 O5 S c1cc(ccc1F....
47 4GR8 Ki = 14.7 nM R4C C25 H28 Br N4 O6 P C[C@@H](C(....
48 3F15 Kd = 7.88 nM HS1 C12 H16 N2 O7 S COc1ccc(cc....
49 2OXZ - ILE ALA GLY n/a n/a
50 3LIK Ki = 1.92 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
51 5D2B - 56O C30 H32 Cl N5 O10 c1cc(cc(c1....
52 2WO8 ic50 = 0.52 uM 077 C17 H18 O3 c1ccc(cc1)....
53 1OS2 - HAE C2 H5 N O2 CC(=O)NO
54 4GR0 Ki = 0.28 nM R4B C31 H31 Br Cl N4 O6 P C[C@@H](C(....
55 2WOA ic50 = 1.15 uM 576 C18 H18 O3 c1ccc-2c(c....
56 3LK8 Kd = 19.7 nM Z79 C9 H12 N2 O5 S COc1ccc(cc....
57 5L79 Ki = 0.9 nM R47 6PJ n/a n/a
58 3F1A Kd = 61.1 nM HS7 C8 H8 N2 O4 S c1ccc(cc1)....
59 2WO9 ic50 = 0.062 uM 068 C19 H20 O4 CC(=O)c1cc....
60 3LJG Ki = 18.6 nM EEF C25 H29 N3 O7 c1ccc(cc1)....
61 5I3M - 67F C28 H38 N4 O9 S2 CC(C)[C@@H....
62 1RMZ - NGH C13 H20 N2 O5 S CC(C)C[N@]....
63 3LIL Ki = 8.3 nM EEA C28 H29 Cl N4 O8 c1cc(cc(c1....
64 4I03 - L88 C58 H66 N4 O11 S2 c1ccc(cc1)....
65 1ROS ic50 = 0.0017 uM DEO C28 H25 N O6 CCOc1ccc(c....
66 5CXA - 55L C30 H31 Cl N4 O10 c1cc(cc(c1....
67 5I2Z - V24 C34 H41 N5 O12 S CC(C)[C@H]....
68 1JK3 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
69 3LIR Ki = 119 nM EEC C22 H26 N4 O8 c1ccc(cc1)....
70 3TS4 Ki = 1.9 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
71 3KEJ Ki = 75.9 nM 3EJ C22 H17 F N6 O3 c1cc(cc(c1....
72 4L19 Ki = 0.8 uM 1UA C15 H16 N2 O S Cc1ccc(cc1....
73 5BOT ic50 = 39 uM 4UM C12 H12 N2 O3 CCOC(=O)c1....
74 3KRY Kd < 0.1 nM 3KR C22 H23 F3 N2 O7 S COCCN1CCC(....
75 1XUD ic50 = 8 nM PB4 C22 H20 F2 N4 O2 Cc1cc(ccc1....
76 3I7I ic50 = 620 nM 518 C29 H29 N3 O5 CNC(=O)[C@....
77 3WV1 ic50 = 0.0039 nM WHH C26 H22 F N3 O6 COc1cccc(c....
78 5BPA ic50 = 0.001 uM 4UF C24 H22 N4 O5 CCOC(=O)c1....
79 4JPA ic50 = 3.3 nM AZ6 C21 H23 N7 O5 S C[C@]1(C(=....
80 5B5O ic50 = 1900 nM WMM C12 H11 N5 S2 c1ccc(cc1)....
81 2OW9 ic50 = 30 nM SP6 C21 H16 N2 O4 S c1ccc(cc1)....
82 3ELM ic50 = 0.5 nM 24F C23 H30 N2 O7 S2 CCOc1ccc(c....
83 1CXV - CBP C19 H20 Cl N O6 S c1cc(ccc1O....
84 4A7B - 3W5 C27 H30 N2 O5 S c1cc(ccc1C....
85 3WV2 ic50 = 12 nM WGG C17 H15 N3 O3 COc1cccc(c....
86 4JP4 - AZ4 C19 H23 F4 N7 O5 S c1c(cnc(n1....
87 2OZR ic50 = 0.67 nM GG1 C26 H20 N2 O4 CN1c2ccc(c....
88 5UWK ic50 = 2.3 nM 8OM C25 H27 N3 O5 S2 CC(C)[C@@H....
89 1YOU ic50 = 0.87 nM PFD C20 H19 F N2 O6 CCOCCC1(C(....
90 830C Ki = 0.52 nM RS1 C19 H20 Cl N O6 S c1cc(ccc1O....
91 5BOY ic50 = 2.5 uM 4UE C15 H15 N3 O2 CCOC(=O)c1....
92 3I7G ic50 = 430 nM 732 C20 H23 Cl N2 O3 CNC(=O)[C@....
93 1XUC ic50 = 72 nM PB3 C22 H22 N4 O2 Cc1cccc(c1....
94 1ZTQ ic50 = 1.3 nM 033 C26 H24 N2 O6 S CC(C)[C@@H....
95 456C Ki = 0.17 nM CBP C19 H20 Cl N O6 S c1cc(ccc1O....
96 1XUR ic50 = 6600 nM PB5 C18 H16 N6 O2 c1cc(cnc1)....
97 2D1N Ki = 0.007 uM FA4 C24 H42 N6 O3 [H]/N=C(/N....
98 3KEC ic50 = 130 nM 3KE C24 H21 N5 O4 COc1ccc(cc....
99 5UWM ic50 = 356 nM 8OA C25 H28 N4 O4 S CC(C)[C@H]....
100 3TVC Ki = 18 nM E3P C26 H26 N2 O4 c1ccc(cc1)....
101 3ZXH - E41 C20 H28 N2 O4 S CC(C)CCN([....
102 3KEK Ki = 4.4 nM 3EK C24 H26 F N5 O3 Cc1cc(cc(n....
103 3WV3 ic50 = 24 nM WLL C15 H13 N3 O3 S COc1cccc(c....
104 2YIG ic50 = 79.4 nM 5EL C28 H27 N3 O3 c1cc(ccc1C....
105 5B5P ic50 = 0.2 nM WNN C20 H18 N6 O3 S c1ccc2c(c1....
106 3LJZ Ki = 7.3 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
107 1MNC - PLH C18 H27 N3 O4 CC(C)C[C@H....
108 3DPE ic50 = 57 nM AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
109 1I76 - BSI C22 H19 N O4 S c1ccc(cc1)....
110 1ZP5 ic50 = 1200 uM 2NI C17 H17 N3 O3 CN(CCOc1cc....
111 1JAP - PRO LEU GLY HOA n/a n/a
112 2OY2 - ILE ALA GLY n/a n/a
113 1I73 - PRO LEU PAT n/a n/a
114 3DNG ic50 = 7.4 nM AXA C22 H21 N5 O5 S c1cc2c(cc1....
115 1JAO Ki = 1.2 uM 0D3 C15 H21 N3 O3 S NULL
116 1ZS0 Ki = 0.7 uM EIN C17 H22 N O6 P S CC(C)[C@@H....
117 1BZS ic50 = 10 nM BSI C22 H19 N O4 S c1ccc(cc1)....
118 1JAQ Ki = 33 uM 01S C12 H22 N4 O5 NULL
119 1KBC - HLE RIN n/a n/a
120 1JAN - PRO LEU GLY HOA n/a n/a
121 5H8X ic50 = 3.1 uM 7FY C18 H15 N O4 S c1ccc(cc1)....
122 1MMB - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
123 3DPF - AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
124 1JJ9 ic50 = 1700 nM BBT C17 H21 N3 O4 c1ccc(cc1)....
125 1ZVX Ki = 0.6 nM FIN C17 H22 N O6 P S CC(C)[C@H]....
126 3TT4 Ki = 5.3 nM E1S C19 H22 N2 O4 S Cc1ccc(s1)....
127 1GKD - STN BUM n/a n/a
128 2OW0 - 6MR C23 H19 I N2 O4 S c1ccc2c(c1....
129 4WZV ic50 = 0.43 nM E40 C28 H29 N3 O8 S CC(C)ON([C....
130 2OVX - 4MR C24 H22 N6 O4 c1ccc(cc1)....
131 2OW1 - 7MR C16 H15 F3 N2 O5 S c1ccc(cc1)....
132 2OVZ - 5MR C30 H29 N4 O5 P c1ccc(cc1)....
133 1CGL Ki = 135 nM 0ED C33 H47 N5 O7 NULL
134 966C Ki = 23 nM RS2 C19 H21 N O6 S c1ccc(cc1)....
135 2TCL ic50 = 9 nM RO4 C19 H35 N3 O6 CCOC(=O)[C....
136 1HFC - PLH C18 H27 N3 O4 CC(C)C[C@H....
137 1Q3A - NGH C13 H20 N2 O5 S CC(C)C[N@]....
50% Homology Family (154)
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 3EHX Ki = 25 nM BDL C18 H21 N O4 S CC(C)C[C@H....
48 2HU6 Kd = 154 uM 37A C20 H21 N3 O5 c1ccc(cc1)....
49 3N2V - JT5 C16 H18 N2 O5 S c1ccc(cc1)....
50 3F18 Kd = 29.5 nM HS5 C10 H11 F N2 O5 S c1cc(ccc1F....
51 4GR8 Ki = 14.7 nM R4C C25 H28 Br N4 O6 P C[C@@H](C(....
52 3F15 Kd = 7.88 nM HS1 C12 H16 N2 O7 S COc1ccc(cc....
53 2OXZ - ILE ALA GLY n/a n/a
54 3LIK Ki = 1.92 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
55 5I43 - 67M C37 H47 N5 O13 S CC(C)[C@H]....
56 3F17 Kd = 2.36 nM HS4 C14 H12 N2 O4 S c1ccc(cc1)....
57 5D2B - 56O C30 H32 Cl N5 O10 c1cc(cc(c1....
58 2WO8 ic50 = 0.52 uM 077 C17 H18 O3 c1ccc(cc1)....
59 1OS2 - HAE C2 H5 N O2 CC(=O)NO
60 4GR0 Ki = 0.28 nM R4B C31 H31 Br Cl N4 O6 P C[C@@H](C(....
61 2WOA ic50 = 1.15 uM 576 C18 H18 O3 c1ccc-2c(c....
62 3LK8 Kd = 19.7 nM Z79 C9 H12 N2 O5 S COc1ccc(cc....
63 5L79 Ki = 0.9 nM R47 6PJ n/a n/a
64 3F1A Kd = 61.1 nM HS7 C8 H8 N2 O4 S c1ccc(cc1)....
65 2WO9 ic50 = 0.062 uM 068 C19 H20 O4 CC(=O)c1cc....
66 3LJG Ki = 18.6 nM EEF C25 H29 N3 O7 c1ccc(cc1)....
67 5I3M - 67F C28 H38 N4 O9 S2 CC(C)[C@@H....
68 1RMZ - NGH C13 H20 N2 O5 S CC(C)C[N@]....
69 3LIL Ki = 8.3 nM EEA C28 H29 Cl N4 O8 c1cc(cc(c1....
70 4I03 - L88 C58 H66 N4 O11 S2 c1ccc(cc1)....
71 1ROS ic50 = 0.0017 uM DEO C28 H25 N O6 CCOc1ccc(c....
72 5CXA - 55L C30 H31 Cl N4 O10 c1cc(cc(c1....
73 5I2Z - V24 C34 H41 N5 O12 S CC(C)[C@H]....
74 1JK3 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
75 3LIR Ki = 119 nM EEC C22 H26 N4 O8 c1ccc(cc1)....
76 3TS4 Ki = 1.9 nM EEG C29 H31 N3 O7 S c1ccc(cc1)....
77 3KEJ Ki = 75.9 nM 3EJ C22 H17 F N6 O3 c1cc(cc(c1....
78 4L19 Ki = 0.8 uM 1UA C15 H16 N2 O S Cc1ccc(cc1....
79 5BOT ic50 = 39 uM 4UM C12 H12 N2 O3 CCOC(=O)c1....
80 3KRY Kd < 0.1 nM 3KR C22 H23 F3 N2 O7 S COCCN1CCC(....
81 1XUD ic50 = 8 nM PB4 C22 H20 F2 N4 O2 Cc1cc(ccc1....
82 3I7I ic50 = 620 nM 518 C29 H29 N3 O5 CNC(=O)[C@....
83 3WV1 ic50 = 0.0039 nM WHH C26 H22 F N3 O6 COc1cccc(c....
84 5BPA ic50 = 0.001 uM 4UF C24 H22 N4 O5 CCOC(=O)c1....
85 4JPA ic50 = 3.3 nM AZ6 C21 H23 N7 O5 S C[C@]1(C(=....
86 5B5O ic50 = 1900 nM WMM C12 H11 N5 S2 c1ccc(cc1)....
87 2OW9 ic50 = 30 nM SP6 C21 H16 N2 O4 S c1ccc(cc1)....
88 3ELM ic50 = 0.5 nM 24F C23 H30 N2 O7 S2 CCOc1ccc(c....
89 1CXV - CBP C19 H20 Cl N O6 S c1cc(ccc1O....
90 4A7B - 3W5 C27 H30 N2 O5 S c1cc(ccc1C....
91 3WV2 ic50 = 12 nM WGG C17 H15 N3 O3 COc1cccc(c....
92 4JP4 - AZ4 C19 H23 F4 N7 O5 S c1c(cnc(n1....
93 2OZR ic50 = 0.67 nM GG1 C26 H20 N2 O4 CN1c2ccc(c....
94 5UWK ic50 = 2.3 nM 8OM C25 H27 N3 O5 S2 CC(C)[C@@H....
95 1YOU ic50 = 0.87 nM PFD C20 H19 F N2 O6 CCOCCC1(C(....
96 830C Ki = 0.52 nM RS1 C19 H20 Cl N O6 S c1cc(ccc1O....
97 5BOY ic50 = 2.5 uM 4UE C15 H15 N3 O2 CCOC(=O)c1....
98 3I7G ic50 = 430 nM 732 C20 H23 Cl N2 O3 CNC(=O)[C@....
99 1XUC ic50 = 72 nM PB3 C22 H22 N4 O2 Cc1cccc(c1....
100 1ZTQ ic50 = 1.3 nM 033 C26 H24 N2 O6 S CC(C)[C@@H....
101 456C Ki = 0.17 nM CBP C19 H20 Cl N O6 S c1cc(ccc1O....
102 1XUR ic50 = 6600 nM PB5 C18 H16 N6 O2 c1cc(cnc1)....
103 2D1N Ki = 0.007 uM FA4 C24 H42 N6 O3 [H]/N=C(/N....
104 3KEC ic50 = 130 nM 3KE C24 H21 N5 O4 COc1ccc(cc....
105 5UWM ic50 = 356 nM 8OA C25 H28 N4 O4 S CC(C)[C@H]....
106 3TVC Ki = 18 nM E3P C26 H26 N2 O4 c1ccc(cc1)....
107 3ZXH - E41 C20 H28 N2 O4 S CC(C)CCN([....
108 3KEK Ki = 4.4 nM 3EK C24 H26 F N5 O3 Cc1cc(cc(n....
109 3WV3 ic50 = 24 nM WLL C15 H13 N3 O3 S COc1cccc(c....
110 2YIG ic50 = 79.4 nM 5EL C28 H27 N3 O3 c1cc(ccc1C....
111 5B5P ic50 = 0.2 nM WNN C20 H18 N6 O3 S c1ccc2c(c1....
112 3LJZ Ki = 7.3 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
113 1MNC - PLH C18 H27 N3 O4 CC(C)C[C@H....
114 3DPE ic50 = 57 nM AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
115 1I76 - BSI C22 H19 N O4 S c1ccc(cc1)....
116 1ZP5 ic50 = 1200 uM 2NI C17 H17 N3 O3 CN(CCOc1cc....
117 1JAP - PRO LEU GLY HOA n/a n/a
118 2OY2 - ILE ALA GLY n/a n/a
119 1I73 - PRO LEU PAT n/a n/a
120 3DNG ic50 = 7.4 nM AXA C22 H21 N5 O5 S c1cc2c(cc1....
121 1JAO Ki = 1.2 uM 0D3 C15 H21 N3 O3 S NULL
122 1ZS0 Ki = 0.7 uM EIN C17 H22 N O6 P S CC(C)[C@@H....
123 1BZS ic50 = 10 nM BSI C22 H19 N O4 S c1ccc(cc1)....
124 1JAQ Ki = 33 uM 01S C12 H22 N4 O5 NULL
125 1KBC - HLE RIN n/a n/a
126 1JAN - PRO LEU GLY HOA n/a n/a
127 5H8X ic50 = 3.1 uM 7FY C18 H15 N O4 S c1ccc(cc1)....
128 1MMB - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
129 3DPF - AXB C24 H21 N5 O6 S2 c1cc2c(cc1....
130 1JJ9 ic50 = 1700 nM BBT C17 H21 N3 O4 c1ccc(cc1)....
131 1ZVX Ki = 0.6 nM FIN C17 H22 N O6 P S CC(C)[C@H]....
132 3TT4 Ki = 5.3 nM E1S C19 H22 N2 O4 S Cc1ccc(s1)....
133 1MMQ Ki = 0.03 uM RRS C25 H36 N4 O4 CC(C)C[C@H....
134 2Y6C ic50 = 50 uM TQI C18 H14 Cl F3 N2 O4 S c1ccc2c(c1....
135 1MMP Ki = 0.85 uM RSS C25 H35 N3 O4 CC(C)C[C@H....
136 1MMR Ki = 4 uM SRS C25 H39 N5 O2 S CC(C)C[C@H....
137 4JQG - 8MC PRO LEU GLY PFF DNW ALA ARG NH2 n/a n/a
138 1GKC - NFH C15 H29 N3 O4 CC(C)C[C@H....
139 5I12 ic50 = 1200 nM H27 C34 H42 N4 O12 S2 CC(C)[C@H]....
140 1GKD - STN BUM n/a n/a
141 2OW0 - 6MR C23 H19 I N2 O4 S c1ccc2c(c1....
142 4WZV ic50 = 0.43 nM E40 C28 H29 N3 O8 S CC(C)ON([C....
143 2OVX - 4MR C24 H22 N6 O4 c1ccc(cc1)....
144 4JIJ - 8MC PRO LEU GLY PHI DNW ALA ARG NH2 n/a n/a
145 4XCT ic50 = 6.7 nM N73 C20 H26 N2 O5 S CC(C)[C@H]....
146 2OW1 - 7MR C16 H15 F3 N2 O5 S c1ccc(cc1)....
147 2OVZ - 5MR C30 H29 N4 O5 P c1ccc(cc1)....
148 1CGL Ki = 135 nM 0ED C33 H47 N5 O7 NULL
149 966C Ki = 23 nM RS2 C19 H21 N O6 S c1ccc(cc1)....
150 2TCL ic50 = 9 nM RO4 C19 H35 N3 O6 CCOC(=O)[C....
151 1HFC - PLH C18 H27 N3 O4 CC(C)C[C@H....
152 5UE4 Kd = 3.3 uM 5XQ C16 H16 N4 O2 S2 Cc1c(sc(n1....
153 1RM8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
154 1Q3A - NGH C13 H20 N2 O5 S CC(C)C[N@]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RS1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 RS1 1 1
2 3BW 0.561644 0.855072
3 CBP 0.506494 0.971831
4 294 0.4125 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WV1; Ligand: WHH; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 3wv1.bio2) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4I67 G G G RPC 0.005721 0.45174 None
2 3DGY 2GP 0.01111 0.4488 None
3 3W9F I3P 0.04154 0.4225 None
4 2CB8 MYA 0.03216 0.42136 None
5 4DR9 BB2 0.000118 0.5217 1.16959
6 3G5K BB2 0.001369 0.46969 1.16959
7 2H92 C5P 0.03988 0.40078 2.33918
8 1LNX URI 0.01661 0.43935 2.46914
9 1RL4 BRR 0.0001758 0.54427 2.92398
10 1S17 GNR 0.00006726 0.52264 2.92398
11 1LQY BB2 0.0003671 0.49272 2.92398
12 3F5A SIA GAL NAG 0.04854 0.4225 2.92398
13 1GPM AMP 0.03198 0.41778 2.92398
14 1NML CIT 0.04073 0.41431 2.92398
15 4OAS 2SW 0.03138 0.40607 3.125
16 4GAA BES 0.001673 0.46543 3.50877
17 2ZXG S23 0.001693 0.43616 3.50877
18 4ISS TAR 0.03621 0.41951 3.50877
19 2UZI GTP 0.01306 0.40121 3.50877
20 1QJI PKF 0.0002705 0.50409 4.09357
21 1Y79 LYS TRP 0.004582 0.46158 4.09357
22 1D8C SOR 0.006428 0.43889 4.09357
23 3HW5 AMP 0.01674 0.43715 4.09357
24 3G6N MET ALA SER 0.0226 0.42853 4.09357
25 5L44 K26 0.009582 0.42833 4.09357
26 3HSS MLA 0.01003 0.40824 4.09357
27 1G27 BB1 0.0001077 0.51306 4.16667
28 3I7V B4P 0.01333 0.40942 4.47761
29 1GMN IDS SGN IDS SGN IDS 0.04875 0.41175 4.67836
30 4KVG GTP 0.01004 0.40613 4.67836
31 3UWB BB2 0.004346 0.42771 5.19481
32 1Q1Y BB2 0.00035 0.50381 5.26316
33 4AR8 IP8 GLY PRO ALA 0.0004456 0.49351 5.26316
34 4QHP 32Q 0.01025 0.41401 5.26316
35 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.04097 0.41153 5.26316
36 3AHO 3A2 0.01262 0.40185 5.26316
37 3IA4 MTX 0.0442 0.40164 5.55556
38 1A8U BEZ 0.006971 0.45748 5.84795
39 3B6C SDN 0.0192 0.43246 5.84795
40 5C79 PBU 0.04739 0.40967 5.84795
41 4DVQ 1CA 0.04857 0.40629 5.84795
42 5UGW GSH 0.008394 0.4343 6.43275
43 3LL9 ADP 0.01885 0.41387 6.43275
44 1ATL 0QI 0.00000001614 0.4798 7.01754
45 1TV5 N8E 0.007813 0.46528 7.01754
46 5EE7 5MV 0.02591 0.42499 7.01754
47 5A3Y VAL LYS 0.04514 0.41437 7.01754
48 4TMN 0PK 0.01132 0.40649 7.01754
49 3CQL NAG 0.03986 0.41479 7.60234
50 1QD0 RR6 0.02263 0.42039 7.8125
51 5CHR 4NC 0.04488 0.40462 8.0292
52 2OKL BB2 0.0008043 0.47642 8.18713
53 4KX8 L2O VAL VAL ASP 0.002716 0.44362 8.18713
54 3HNA SAH 0.008172 0.43547 8.18713
55 3SWC SAH 0.008338 0.43129 8.18713
56 1FWM CB3 0.01973 0.41625 8.18713
57 1NU4 MLA 0.0102 0.43406 8.24742
58 3TDC 0EU 0.000842 0.55395 9.94152
59 4MDB RLT 0.02524 0.43473 9.94152
60 2FV5 541 0.0000001912 0.58017 10.5263
61 1BKC INN 0.0000001104 0.41599 10.5263
62 4G86 BNT 0.0473 0.41481 10.5263
63 5JF2 SF7 0.000791 0.47242 11.1111
64 3TY3 GGG 0.04171 0.41194 11.1111
65 1WS1 BB2 0.0003908 0.49629 11.5385
66 4WKI 3PW 0.0000003641 0.66139 11.6959
67 5FJJ MAN 0.03048 0.41881 11.6959
68 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.0003435 0.49903 12.8655
69 3ZVS MLI 0.000001507 0.646 13.125
70 2Z9I GLY ALA THR VAL 0.03091 0.42563 13.4503
71 5T0K SAM 0.0138 0.41722 14.0351
72 5JIY SAM 0.01695 0.41615 14.0351
73 3DWB RDF 0.00792 0.44013 14.6199
74 5KAX RHQ 0.04532 0.41171 15.0602
75 3IX9 MTX 0.01899 0.41372 15.2047
76 1RGE 2GP 0.01358 0.44358 15.625
77 3KO0 TFP 0.001147 0.50972 15.8416
78 3E3U NVC 0.0004009 0.50087 16.3743
Pocket No.: 2; Query (leader) PDB : 3WV1; Ligand: WHH; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 3wv1.bio1) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PRG BRL 0.03005 0.40257 1.16959
2 5WSY 7UC 0.03828 0.4136 1.75439
3 3KIF GDL 0.04746 0.41223 1.88679
4 4U60 SIA GAL NGA 0.03778 0.4145 2.92398
5 4V3I ASP LEU THR ARG PRO 0.01744 0.44164 3.50877
6 1A8S PPI 0.0277 0.42109 3.50877
7 4HDO GNP 0.01341 0.40005 4.19162
8 4XPL ACO 0.0296 0.40289 4.90798
9 2ZL4 ALA ALA ALA ALA 0.02372 0.43101 5.26316
10 4ZGM 32M 0.04454 0.41568 6.55738
11 4ZU3 4SD 0.04249 0.4153 7.01754
12 4C2C ALA ALA ALA 0.02746 0.43034 7.60234
13 5LWY OLA 0.02186 0.40633 11.7647
14 1DKF OLA 0.03662 0.40433 13.4503
15 1GC5 ADP 0.02725 0.41426 17.5439
Pocket No.: 3; Query (leader) PDB : 3WV1; Ligand: WHH; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 3wv1.bio3) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BCQ TJF 0.04074 0.41292 5.26316
2 3W54 RNB 0.03456 0.40041 9.94152
Pocket No.: 4; Query (leader) PDB : 3WV1; Ligand: WHH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3wv1.bio3) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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