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Receptor
PDB id Resolution Class Description Source Keywords
3FSM 1.6 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF A CHEMICALLY SYNTHESIZED 203 AMINO ACID DIMER' [L-ALA51,D-ALA51'] HIV-1 PROTEASE MOLECULE - ASYMMETRIC DIMER COVALENT DIMER BETA-SHEET HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: PROTEIN CONFORMATIONAL DYNAMICS IN THE MECHANISM OF PROTEASE CATALYSIS. PROC.NATL.ACAD.SCI.USA V. 108 20982 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2NC A:204;
Valid;
none;
Kd = 100 nM
770.983 C35 H68 N11 O8 CCCC[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FSM 1.6 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF A CHEMICALLY SYNTHESIZED 203 AMINO ACID DIMER' [L-ALA51,D-ALA51'] HIV-1 PROTEASE MOLECULE - ASYMMETRIC DIMER COVALENT DIMER BETA-SHEET HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: PROTEIN CONFORMATIONAL DYNAMICS IN THE MECHANISM OF PROTEASE CATALYSIS. PROC.NATL.ACAD.SCI.USA V. 108 20982 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2O40 - 2NC C35 H68 N11 O8 CCCC[C@@H]....
2 3NXN - KVS C36 H66 N10 O10 [H]/N=C(\N....
3 3IAW Kd = 1.57 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
4 3FSM Kd = 100 nM 2NC C35 H68 N11 O8 CCCC[C@@H]....
5 4EP2 Kd = 4.43 uM ALA GLU THR PHE TYR VAL ASP GLY n/a n/a
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2O40 - 2NC C35 H68 N11 O8 CCCC[C@@H]....
2 3NXN - KVS C36 H66 N10 O10 [H]/N=C(\N....
3 3IAW Kd = 1.57 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
4 3FSM Kd = 100 nM 2NC C35 H68 N11 O8 CCCC[C@@H]....
5 4EP2 Kd = 4.43 uM ALA GLU THR PHE TYR VAL ASP GLY n/a n/a
6 4EQ0 - ALA THR ILE MET MET GLN ARG GLY n/a n/a
7 4EP3 - LYS ALA ARG VAL LEU ALA GLU ALA MET n/a n/a
8 3KA2 Kd = 0.24 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
9 3HLO Kd = 0.61 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
10 4EPJ - ALA THR ILE MET MET GLN ARG GLY n/a n/a
11 1HVC - A79 C44 H58 N8 O6 CC(C)[C@@H....
12 3NXE - 2NC C35 H68 N11 O8 CCCC[C@@H]....
13 2WHH - PPN C9 H10 N2 O4 c1cc(ccc1C....
14 3N3I - ROC C38 H50 N6 O5 CC(C)(C)NC....
15 4EQJ Kd = 2.52 uM ALA GLU THR PHE TYR VAL ASP GLY n/a n/a
16 3DOX - SER GLN ASN TYR n/a n/a
17 4Q5M - ROC C38 H50 N6 O5 CC(C)(C)NC....
50% Homology Family (545)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4HEG Ki = 1.2 nM G52 C30 H40 N2 O9 S CC(C)C[N@@....
2 1MER Ki = 10 nM DMQ C33 H36 N4 O3 c1ccc(cc1)....
3 6B3H - CN4 C30 H32 F3 N3 O3 S c1cc(c(c(c....
4 4HLA - 017 C27 H37 N3 O7 S CC(C)C[N@@....
5 3TKW - 017 C27 H37 N3 O7 S CC(C)C[N@@....
6 4COE Ki = 65 nM M17 C44 H59 N5 O6 CC(C)[C@@H....
7 1HVR Ki = 0.31 nM XK2 C41 H38 N2 O3 c1ccc(cc1)....
8 2BPV Ki = 21.2 nM 1IN C35 H51 N5 O5 C[C@H]1CC[....
9 1G35 Ki = 7.3 nM AHF C35 H40 N2 O9 S COC(c1ccc(....
10 2QI5 Ki = 0.014 nM MZ7 C29 H40 N4 O5 S2 CCCCC[N@@]....
11 4K4R - 3TL C50 H64 N6 O10 C[C@@H](C(....
12 3CKT Ki = 0.48 uM YDP C28 H37 N5 O6 S2 CC(=CCN([C....
13 2AVS Ki = 27 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
14 2IDW Ki = 1.3 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
15 2I4V Kd = 9.7 pM DJR C28 H38 N2 O8 S CC(C)C[N@@....
16 1NPV ic50 = 5.7 nM L27 C35 H37 N3 O6 c1ccc(cc1)....
17 1HIV Ki < 1 nM 1ZK C45 H62 N7 O7 CC[C@H](C)....
18 4I8Z Ki = 8.9 pM G08 C28 H37 N3 O8 S CC(C)CN(C[....
19 2F3K Kd = 0.95 nM RO1 C37 H53 N5 O7 S CC(C)(C)NC....
20 4ZIP Ki = 0.21 nM G64 C37 H46 N4 O7 S Cc1cc(cc(c....
21 3R4B - 74T C38 H53 N5 O7 S2 CC(C)C[N@@....
22 1AJV Ki = 19.1 nM NMB C32 H34 N2 O6 S c1ccc(cc1)....
23 4U7V Ki = 3.2 uM 3EN C28 H36 N4 O4 S CC(C)[C@@H....
24 6DJ7 Ki = 1.9 nM G10 C27 H35 F2 N3 O7 S CC(C)CN(C[....
25 1GNM Ki = 560 nM U0E C28 H52 N8 O6 CC(C)[C@H]....
26 3KDB Kd = 0.14 nM 006 C35 H41 N3 O6 S Cc1cccc(c1....
27 6DH8 Ki = 146.2 pM A60 C29 H41 N3 O7 S CCC(CC)C[N....
28 1B6K Ki = 1.8 nM PI5 C37 H53 N5 O7 CC[C@H](C)....
29 4DQF - 017 C27 H37 N3 O7 S CC(C)C[N@@....
30 1QBT Ki = 0.024 nM 146 C49 H44 N8 O5 c1ccc(cc1)....
31 5COO - 52Z C30 H42 N2 O10 S CC(C)CN(C[....
32 4HDF Ki = 3.2 nM G52 C30 H40 N2 O9 S CC(C)C[N@@....
33 4FM6 - TYR ASP GLN ILE ILE ILE n/a n/a
34 6E9A ic50 = 48.3 nM J0S C28 H37 N3 O8 S CC(C)CN(C[....
35 4FLG - GLN ILE ILE n/a n/a
36 1W5X Ki = 4 nM BE5 C38 H36 F4 N2 O8 c1ccc2c(c1....
37 6CDJ Ki = 2 pM GR8 C34 H42 F2 N4 O7 S2 CC(C)CN(C[....
38 4CPU Ki = 29.5 nM V78 C40 H55 N5 O6 S CC(C)[C@H]....
39 3ZPU Ki = 4.2 nM M8B C37 H52 Br N5 O6 CC(C)(C)[C....
40 1K6P Kd = 44 nM XN3 C38 H48 N4 O6 CC(C)(C)NC....
41 1Z1R Ki = 0.6 nM HBH C29 H40 N4 O7 S CC(C)CC[N@....
42 3OK9 Ki = 5.9 pM G52 C30 H40 N2 O9 S CC(C)C[N@@....
43 2IEO Ki = 3.2 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
44 3B7V - ASN LEU LNT GLN ILE n/a n/a
45 1SDU Ki = 86 pM MK1 C36 H47 N5 O4 CC(C)(C)NC....
46 1B6J Ki = 12 nM PI1 C34 H53 N7 O8 CC[C@H](C)....
47 4DQC - 017 C27 H37 N3 O7 S CC(C)C[N@@....
48 3MXE Ki = 0.097 nM K54 C32 H33 F3 N4 O6 S2 CC(C)C[N@@....
49 2HB3 Ki = 0.0045 nM GRL C29 H40 N2 O7 S CC(C)CN(C[....
50 7UPJ Ki = 3.2 nM INU C27 H29 N O5 S c1ccc(cc1)....
51 1EBZ Ki = 0.4 nM BEC C35 H43 N3 O8 CC(C)[C@@H....
52 6DH5 - A60 C29 H41 N3 O7 S CCC(CC)C[N....
53 1HBV Ki = 430 nM GAN C32 H51 N5 O5 CC(C)[C@@H....
54 1D4I Ki = 1.4 nM BEG C38 H40 N2 O7 c1ccc(cc1)....
55 5JFU Ki = 8.5 nM 6KQ C35 H46 N2 O8 S COc1ccc(cc....
56 4GZF ic50 = 142 nM ILO VAL DC0 GLU ALA NLE n/a n/a
57 2F8G Ki = 2 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
58 5IVQ - 6EH C24 H31 N3 O4 COC(=O)N[C....
59 4CPQ - 9MW C43 H58 N6 O6 CC(C)[C@@H....
60 1MT9 - ARG PRO GLY ASN PHE LEU GLN SER ARG PRO n/a n/a
61 1B6L Ki = 5 nM PI4 C28 H43 N5 O6 CC(C)(C)NC....
62 6B3F - CKV C34 H34 F3 N3 O3 S C[C@H]1CN(....
63 2PWC Ki = 0.27 uM G3G C30 H33 N5 O4 S2 c1ccc(cc1)....
64 2HS1 Ki = 3.3 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
65 1W5V Ki = 7.1 nM BE3 C38 H38 F2 N2 O8 c1ccc2c(c1....
66 2R5Q Ki = 2.7 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
67 3M9F ic50 = 0.007 nM 595 C35 H46 N4 O6 S C[C@@H](CC....
68 6DGX Ki < 5 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
69 3MXD Ki = 1.47 nM K53 C31 H35 N3 O9 S CC(C)C[N@@....
70 2Q5K Ki = 0.005 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
71 4CPW - V78 C40 H55 N5 O6 S CC(C)[C@H]....
72 2AVV Ki = 0.55 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
73 4LL3 Kd = 2.7 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
74 2AOH Ki = 36.3 uM VAL SER PHE ASN FRD PRO GLN ILE THR ALA n/a n/a
75 3ZPS - EQM C36 H52 Br N5 O6 CC(C)(C)[C....
76 3D1Z Ki = 1.6 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
77 1FG6 - 2NC C35 H68 N11 O8 CCCC[C@@H]....
78 1T3R Ki = 14 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
79 3HBO Kd = 8.2 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
80 4HE9 Ki = 3.5 nM G52 C30 H40 N2 O9 S CC(C)C[N@@....
81 1BV7 Ki = 0.5 nM XV6 C41 H38 N6 O5 S2 c1ccc(cc1)....
82 1HPS Ki = 0.6 nM RUN C38 H46 N4 O5 CC(C)[C@@H....
83 2I4U Ki = 2.7 pM DJR C28 H38 N2 O8 S CC(C)C[N@@....
84 5AH9 - C7L C30 H43 N3 O9 S CC(C)CN(C[....
85 5IVR - 6EG C34 H38 N4 O4 COC(=O)N[C....
86 6DH0 Ki = 25.6 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
87 4EJL Kd = 7.2 uM IOP C11 H11 N O2 c1ccc2c(c1....
88 3LZS Kd = 0.0109 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
89 2NXD Kd = 2.2 uM GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA n/a n/a
90 3S56 Ki = 0.24 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
91 5COK - 52U C29 H40 N2 O8 S CC(C)CN(C[....
92 3FX5 Ki < 1 nM KNI C33 H41 N5 O6 S2 CC(C)(C)NC....
93 5JG1 Ki = 1.9 nM 6KR C33 H50 N2 O8 S CC(C)CN(C[....
94 2NNP - ROC C38 H50 N6 O5 CC(C)(C)NC....
95 3KFN - 4DX C7 H14 O C[C@H]1CCC....
96 3R0W ic50 = 30.3 uM RSY C31 H43 Cl N6 O6 CC(C)C[C@@....
97 4KB9 Ki = 0.01 nM G79 C32 H44 N2 O8 S CC(C)CN(C[....
98 6DV0 Ki = 0.38 nM GA8 C36 H47 N3 O7 S2 CC(C)CN(C[....
99 1VIK Ki = 0.3 nM BAY C64 H82 N4 O10 S2 CC(C)[C@@H....
100 1XL5 Ki = 45 nM 190 C31 H37 Br F N O5 S Cc1cccc(c1....
101 2I4X Kd = 9.7 pM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
102 4HVP Ki = 0.78 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
103 2JE4 - ACE SER LEU ASN JG3 ILE VME n/a n/a
104 4OBJ - ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO n/a n/a
105 1FFI - 2NC C35 H68 N11 O8 CCCC[C@@H]....
106 4CPR Ki = 35 nM 378 C42 H57 N5 O6 S CC(C)[C@@H....
107 1C70 Ki = 0.05 nM L75 C39 H48 N4 O5 CC(C)(C)NC....
108 1B6P Ki = 3 nM PI7 C36 H53 N5 O7 CC[C@H](C)....
109 2QI0 Ki = 42 nM MZ3 C30 H31 F N2 O5 S2 Cc1c(cccc1....
110 2Q3K - MUW C34 H46 N4 O6 S CC(C)C[N@@....
111 2R3T Ki = 1.4 uM G4G C32 H33 N5 O6 S2 c1ccc(cc1)....
112 1MTR Ki = 4 nM PI6 C33 H48 N4 O6 CC[C@H](C)....
113 5KR2 Ki = 3.3 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
114 3NU5 Ki = 4.5 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
115 3JVY - 017 C27 H37 N3 O7 S CC(C)C[N@@....
116 1ZTZ Ki = 66 nM CB5 C4 H22 B18 Co [B@H]12[BH....
117 2NXM Kd = 0.54 uM GLY ALA GLN THR PHE TYR VAL ASP GLY ALA n/a n/a
118 4E43 - ASN LEU LEU GLN LYS LYS n/a n/a
119 1D4S Ki = 0.008 nM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
120 3PWM - 017 C27 H37 N3 O7 S CC(C)C[N@@....
121 2AOD Ki = 2.17 uM UNX 2NC n/a n/a
122 5COP - 53F C29 H41 N3 O9 S CC(C)CN(C[....
123 2UXZ Ki = 3.3 nM HI1 C36 H45 Br N4 O6 CC(C)(C)[C....
124 4ZLS Ki = 0.82 nM G61 C34 H46 N2 O8 S CC(C)CN(C[....
125 5BS4 Ki = 0.0099 nM 4UX C28 H40 N4 O7 S CC(C)CN(C[....
126 3EKW Kd = 10.9 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
127 3I8W Ki = 4.9 nM CB5 C4 H22 B18 Co [B@H]12[BH....
128 3OTY - GLU THR PHE TYR VAL ASP GLY n/a n/a
129 6DJ5 - G52 C30 H40 N2 O9 S CC(C)C[N@@....
130 4CP7 Ki = 7.8 nM 9MW C43 H58 N6 O6 CC(C)[C@@H....
131 1MT8 - LYS ALA ARG VAL LEU ALA GLU ALA MET SER n/a n/a
132 2HS2 Ki = 4.9 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
133 4EJK Kd = 5.3 uM IOP C11 H11 N O2 c1ccc2c(c1....
134 3EL1 Kd = 0.23 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
135 3DCK - KVI C36 H66 N10 O9 [H]/N=C(/N....
136 2Z4O Ki = 0.27 nM 065 C28 H36 N2 O9 S CC(C)C[N@@....
137 4DJO Ki = 0.003 nM MK5 C27 H37 Cl2 N3 O7 S CC[C@H](C)....
138 1PRO Ki = 5 pM A88 C34 H37 N3 O6 COc1cc(ccc....
139 1QBR Ki = 0.027 nM XV6 C41 H38 N6 O5 S2 c1ccc(cc1)....
140 1T7K Ki = 1.37 nM BH0 C32 H30 N4 O6 S c1ccc(cc1)....
141 1HVI Ki = 84 pM A77 C44 H58 N8 O6 CC(C)[C@@H....
142 2BPZ Ki = 39.8 nM 3IN C37 H55 Cl N8 O5 C[C@H]1CC[....
143 4QJA - ARG PRO GLY ASN PHE LEU GLN SER ARG LEU n/a n/a
144 1MET Ki = 0.4 nM DMP C35 H38 N2 O5 c1ccc(cc1)....
145 2QHZ Ki = 53 nM MZ2 C26 H24 F6 N2 O4 S2 C/C(=CC(=O....
146 6B36 - CKD C33 H32 F3 N3 O3 S c1ccc(cc1)....
147 4DQH - 017 C27 H37 N3 O7 S CC(C)C[N@@....
148 4Q1W Ki = 2 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
149 1N49 - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
150 1AXA - U0E C28 H52 N8 O6 CC(C)[C@H]....
151 6DGY Ki < 5 pM K13 C28 H39 N3 O7 S CC[C@H](C)....
152 3ZPT Ki = 3.1 nM M8Y C36 H50 Br N5 O6 CC(C)[C@H]....
153 2AZ9 ic50 = 22 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
154 1W5Y Ki = 3.3 nM BE6 C38 H36 F4 N2 O8 c1ccc2c(c1....
155 1IZI Ki = 0.26 nM Q50 C38 H47 N5 O7 CC(C)(C)OC....
156 1MRW Kd = 0.2 nM K57 C28 H37 N3 O5 S Cc1c(cccc1....
157 1Z1H Ki = 4 nM HBB C30 H43 N3 O6 S CC(C)CC[N@....
158 1K2C - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
159 1ODX - 0E8 C30 H45 N3 O6 CC(C)(C)OC....
160 4QJ9 - ARG PRO GLY ASN PHE LEU GLN SER SER PRO n/a n/a
161 1NPA ic50 = 2 nM 3NH C36 H43 N3 O7 c1ccc(cc1)....
162 3EL5 Kd = 18.9 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
163 2AOE Ki = 0.024 uM 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
164 1K6V Kd = 120 nM XN2 C39 H50 N4 O6 C[C@H](c1c....
165 3SPK ic50 = 3.02 nM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
166 6DJ2 Ki = 4.5 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
167 6BZ2 Ki = 14 pM 7OA C33 H40 F2 N4 O7 S2 CC(C)CN(C[....
168 2Q64 Ki = 0.07 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
169 1EBW Ki = 0.9 nM BEI C34 H50 N4 O8 CC[C@H](C)....
170 3NU4 Ki = 1.5 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
171 1WBM - BLL C40 H44 N2 O6 c1ccc(cc1)....
172 5JFP Ki = 0.48 nM 6KK C32 H48 N2 O8 S CC(C)CN(C[....
173 3D1X Ki = 2.2 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
174 1QBU Ki = 0.058 nM 846 C34 H36 N4 O4 S c1ccc(cc1)....
175 1HTF ic50 = 148 nM G26 C32 H38 N4 O4 S CC1([C@@H]....
176 2I0D Ki = 0.0008 nM MUT C33 H39 N3 O8 S CC(C)C[N@@....
177 1NPW ic50 = 2 nM LGZ C36 H39 N3 O7 c1ccc(cc1)....
178 1AJX Ki = 12.2 nM AH1 C33 H34 N2 O5 c1ccc(cc1)....
179 1GNO Ki = 20 nM U0E C28 H52 N8 O6 CC(C)[C@H]....
180 3AID Ki = 137 nM ARQ C30 H38 N3 O4 CC(C)(C)OC....
181 1D4K Ki = 0.6 nM PI8 C41 H54 N4 O6 CC[C@H](C)....
182 1FFF - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
183 4PHV ic50 = 0.67 nM VAC C39 H42 N2 O5 c1ccc(cc1)....
184 5DGW Ki = 0.009 nM 5B5 C31 H45 N3 O8 S CCN[C@H]1C....
185 1NH0 Ki ~ 0.18 nM KI2 PHE GLU GLU NH2 n/a n/a
186 1ODW Ki = 100 nM 0E8 C30 H45 N3 O6 CC(C)(C)OC....
187 2BBB ic50 = 2.4 nM HH1 C37 H41 N3 O6 c1ccc(cc1)....
188 4U7Q Ki = 180 pM 3EM C43 H51 N5 O8 S CCN(CC)c1c....
189 1BDQ Ki = 460 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
190 3OTS - GLN ASN TYR PRO ILE VAL GLN n/a n/a
191 6DIL Ki = 7.6 nM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
192 4CPS - 1T8 C41 H54 N6 O6 CC(C)[C@H]....
193 2NMY - ROC C38 H50 N6 O5 CC(C)(C)NC....
194 2QCI Ki = 4.6 nM 065 C28 H36 N2 O9 S CC(C)C[N@@....
195 2AVQ Ki = 41 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
196 1DAZ - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
197 5CON - 52W C29 H40 N2 O9 S CC(C)CN(C[....
198 4QJ8 - ARG PRO GLY ASN PHE LEU GLN SER ARG LEU n/a n/a
199 1U8G - KI2 PHE GLU GLU NH2 n/a n/a
200 1IZH Ki = 0.02 uM Q50 C38 H47 N5 O7 CC(C)(C)OC....
201 1SH9 Ki = 932 nM RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
202 1MTB - QNC ASN HPH DIQ NTB n/a n/a
203 1FG8 - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
204 1TSU - ARG GLN ALA ASN PHE LEU GLY LYS n/a n/a
205 1C6X - 3IN C37 H55 Cl N8 O5 C[C@H]1CC[....
206 1A9M Ki = 119 nM U0E C28 H52 N8 O6 CC(C)[C@H]....
207 3EL4 Kd = 67.4 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
208 1D4H Ki = 0.1 nM BEH C36 H38 N2 O7 c1ccc(cc1)....
209 6DV4 Ki = 1.6 nM GA5 C37 H49 N3 O8 S CC(C)CN(C[....
210 2IEN Ki = 1.3 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
211 6DH2 Ki = 12.8 pM A60 C29 H41 N3 O7 S CCC(CC)C[N....
212 1SP5 - TYR ASP GLN ILE LEU n/a n/a
213 5IVT ic50 = 0.8 nM 6EE C30 H30 Cl F6 N5 O4 c1cc(ccc1[....
214 6C8X Ki = 0.5 pM BVR C27 H36 B N2 O9 S B(=O)(c1cc....
215 2FDD ic50 = 4.8 nM 385 C33 H41 N3 O10 S2 Cc1nc(cs1)....
216 1VIJ Ki = 0.3 nM BAY C64 H82 N4 O10 S2 CC(C)[C@@H....
217 2BPY Ki = 39.8 nM 3IN C37 H55 Cl N8 O5 C[C@H]1CC[....
218 4HDP Ki = 30.9 nM G52 C30 H40 N2 O9 S CC(C)C[N@@....
219 6E7J ic50 = 436 nM HWY C34 H41 N3 O8 S CC(C)CN(C[....
220 2AVM Ki = 2 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
221 3CYX Ki = 10 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
222 1QBS Ki = 0.34 nM DMP C35 H38 N2 O5 c1ccc(cc1)....
223 1EBK - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
224 5UOV Ki = 0.025 nM 8FP C37 H44 N4 O6 S2 Cc1csc(n1)....
225 2FNS - ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN n/a n/a
226 3EKX Kd = 0.39 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
227 5UPZ Ki = 0.63 nM 8HD C35 H42 N4 O7 S Cc1coc(n1)....
228 2QI6 Ki = 0.027 nM MZ8 C28 H31 N3 O5 S2 CC(C)C[N@@....
229 1EBY Ki = 0.2 nM BEB C38 H40 N2 O8 c1ccc(cc1)....
230 3BGC Ki = 9.6 uM LJH C30 H35 N5 O4 S2 c1ccc(cc1)....
231 1CPI - ASN RTY PRO ILE VAL NH2 n/a n/a
232 1ZLF Ki = 1000 nM 0ZR C38 H50 N6 O7 CC(C)(C)OC....
233 1K1U - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
234 2I4D Ki = 2.1 pM QFI C29 H41 N2 O12 P S CC(C)C[N@@....
235 3GI6 Ki = 0.006 nM D78 C32 H36 F3 N3 O7 S CC(C)C[N@@....
236 3OUB - GLN VAL ASN PHE LEU GLY LYS n/a n/a
237 1OHR Ki = 2 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
238 3CYW Ki = 17 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
239 2A1E - IPF C50 H64 N8 O8 CC(C)[C@@H....
240 3JVW - DMP C35 H38 N2 O5 c1ccc(cc1)....
241 1HWR Ki = 4.7 nM 216 C25 H30 N2 O3 C=CCN1[C@@....
242 2BQV Ki = 9 nM A1A C33 H40 N4 O6 CC(C)[C@@H....
243 2AOG Ki = 0.53 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
244 1UPJ - U01 C19 H17 Br O3 CC(C)[C@@H....
245 1DW6 - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
246 1BWA Ki = 2.5 nM XV6 C41 H38 N6 O5 S2 c1ccc(cc1)....
247 2AQU Ki = 0.48 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
248 3EKQ Kd = 176 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
249 2QHY Ki = 33 nM MZ1 C26 H28 F3 N3 O5 S2 C[C@@H](C(....
250 1ZPA Ki = 4 nM A83 C37 H48 N6 O7 S CC(C)CN(C[....
251 1SDT Ki = 540 pM MK1 C36 H47 N5 O4 CC(C)(C)NC....
252 2QD6 Ki = 2.1 nM 065 C28 H36 N2 O9 S CC(C)C[N@@....
253 3NWX - KVS C36 H66 N10 O10 [H]/N=C(\N....
254 1G2K Ki = 11 nM NM1 C34 H37 N3 O7 S CNC(=O)c1c....
255 4DJP Ki = 0.028 nM M73 C28 H40 N2 O8 S CC[C@H](C)....
256 2PQZ Ki = 2.15 uM G0G C30 H31 N3 O4 S2 c1ccc(cc1)....
257 2CEN Ki = 5 nM 4AH C39 H45 N5 O6 CC(C)(C)[C....
258 2J9K - 2NC C35 H68 N11 O8 CCCC[C@@H]....
259 2PWR Ki = 0.26 uM G4G C32 H33 N5 O6 S2 c1ccc(cc1)....
260 2NPH - TYR VAL ASP GLY ALA n/a n/a
261 1HVH Ki = 11 nM Q82 C36 H38 N4 O4 c1ccc(cc1)....
262 1ZJ7 Ki = 86 nM 0ZT C38 H49 N5 O8 CC(C)(C)OC....
263 1SDV Ki = 1810 pM MK1 C36 H47 N5 O4 CC(C)(C)NC....
264 3EL0 Kd = 34.1 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
265 3HAU Kd = 0.42 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
266 3ST5 Ki = 5 pM G89 C29 H40 N2 O8 S CC(C)C[N@@....
267 5KQZ - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
268 2QI7 Ki = 0.062 nM MZ9 C28 H40 N2 O6 S CC[C@H](C)....
269 1HPX Ki = 5.5 pM KNI C33 H41 N5 O6 S2 CC(C)(C)NC....
270 3BVB Ka = 3300000 M^-1 017 C27 H37 N3 O7 S CC(C)C[N@@....
271 5KR0 Ki = 0.71 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
272 1W5W Ki = 1.6 nM BE4 C38 H36 F4 N2 O8 c1ccc2c(c1....
273 2NXL Kd = 6.2 uM GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA n/a n/a
274 4TVH - 3TL C50 H64 N6 O10 C[C@@H](C(....
275 1K6T Kd = 24 nM XN1 C37 H49 N5 O4 C[C@H](c1c....
276 2R43 Ki = 1 uM G3G C30 H33 N5 O4 S2 c1ccc(cc1)....
277 7HVP Ki = 0.24 nM ACE SER LEU ASN JG3 ILE VME n/a n/a
278 2R5P Ki = 3.3 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
279 1LZQ Ki = 4.1 nM 0ZQ C38 H49 N5 O7 CC(C)(C)OC....
280 1A94 Ki = 14 nM 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
281 1HVK Ki = 77 pM A79 C44 H58 N8 O6 CC(C)[C@@H....
282 6DH1 Ki = 26.1 pM K13 C28 H39 N3 O7 S CC[C@H](C)....
283 2R38 Ki = 0.036 uM G4G C32 H33 N5 O6 S2 c1ccc(cc1)....
284 3BXS Ki = 8 uM DRS C19 H26 N2 O5 CC(C)[C@H]....
285 2QD7 Ki = 0.8 nM 065 C28 H36 N2 O9 S CC(C)C[N@@....
286 6B3C - CKS C34 H34 F3 N3 O3 S C[C@@H]1CN....
287 3DK1 Ki = 0.18 nM G05 C29 H40 N2 O8 S CC(C)C[N@@....
288 2BB9 ic50 = 0.44 nM AKC C36 H39 N3 O7 CCOCCOC(=O....
289 1HEG Ki = 18 nM PSI C29 H47 N5 O7 C[C@@H](C(....
290 4FL8 - GLN ILE IL0 ILE GLU ILE ALA n/a n/a
291 4Q1Y Ki = 45 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
292 2FGV Kd = 760 nM QNC ASN HPH DIQ NTB n/a n/a
293 1EC0 Ki = 3.2 nM BED C38 H38 F2 N2 O8 c1ccc2c(c1....
294 1K6C Kd = 33 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
295 1MSN Kd = 81 nM JE2 C32 H37 N3 O5 S Cc1ccccc1C....
296 6DGZ Ki < 5 pM A60 C29 H41 N3 O7 S CCC(CC)C[N....
297 2PSV Ki = 58 nM MUV C23 H31 N3 O6 S CNC(=O)CCC....
298 1DMP Ki = 0.28 nM DMQ C33 H36 N4 O3 c1ccc(cc1)....
299 2QNP Ki = 0.39 uM QN2 C30 H29 I2 N3 O4 S2 c1ccc(cc1)....
300 3S53 Ki = 0.23 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
301 1HXB Ki = 0.12 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
302 1HSG Ki = 2.45 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
303 1IIQ Ki = 33 nM 0ZR C38 H50 N6 O7 CC(C)(C)OC....
304 2AZ8 ic50 = 6 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
305 4QJ7 - ARG PRO GLY ASN PHE LEU GLN SER SER PRO n/a n/a
306 5TYR ic50 = 0.26 nM 7O7 C33 H42 N4 O7 S2 CC(C)CN(C[....
307 2QI1 Ki = 50 nM MZ4 C29 H30 N2 O7 S2 COc1cccc(c....
308 1RL8 - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
309 2AVO Ki = 1.4 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
310 6B4N ic50 = 6.2 nM G53 C32 H39 N3 O10 S CC(C)CN(C[....
311 3NU6 Ki = 0.5 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
312 3DCR ic50 = 6.3 nM KVS C36 H66 N10 O10 [H]/N=C(\N....
313 1YTG - PRO ILE VAL NH2 n/a n/a
314 4FE6 Ki < 0.3 nM 0TQ C32 H42 N4 O8 S CC(C)CN(C[....
315 5BRY Ki = 0.0015 nM 4UY C29 H41 N3 O8 S CC(C)CN(C[....
316 4DJQ Ki = 0.048 nM M86 C28 H40 N4 O7 S CC[C@H](C)....
317 1HXW Ki = 15 pM RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
318 4HDB Ki = 8.9 nM G52 C30 H40 N2 O9 S CC(C)C[N@@....
319 1T7I - 017 C27 H37 N3 O7 S CC(C)C[N@@....
320 1KJG - GLY ALA GLU THR PHE TYR VAL ASP GLY ALA n/a n/a
321 4OBG - ARG PRO GLY ASN PHE LEU GLN SER ARG PRO n/a n/a
322 1AAQ Ki = 3 nM PSI C29 H47 N5 O7 C[C@@H](C(....
323 3NU9 Ki = 0.9 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
324 2QNQ Kd = 0.77 uM QN3 C30 H29 Cl2 N3 O4 S2 c1ccc(cc1)....
325 5DGU Ki = 0.0045 nM 5B7 C30 H42 N2 O9 S CC(C)CN(C[....
326 4A6C Ki = 4.2 nM QG9 C43 H51 N5 O6 CC(C)(C)[C....
327 5KQY Ki = 0.51 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
328 1MRX Kd = 55 nM K57 C28 H37 N3 O5 S Cc1c(cccc1....
329 2UY0 Ki = 120 nM HV1 C36 H43 Br N4 O7 CC(C)(C)[C....
330 2QD8 Ki = 0.85 nM 065 C28 H36 N2 O9 S CC(C)C[N@@....
331 1HVJ Ki = 4 pM A78 C44 H60 N8 O5 CC(C)[C@@H....
332 3EKY Kd = 0.23 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
333 1T7J Ka = 17000000000 M^-1 478 C25 H35 N3 O6 S CC(C)C[N@]....
334 6B3G - CKY C34 H34 F3 N3 O3 S C[C@H]1CNC....
335 1MES Ki = 20 nM DMP C35 H38 N2 O5 c1ccc(cc1)....
336 6DIF Ki = 0.019 nM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
337 3KDC Kd = 0.52 nM JZP C33 H35 Cl2 N3 O6 S CC1([C@H](....
338 3NUJ Ki = 0.41 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
339 2FLE Ki = 14 nM AI C44 H64 N8 O6 CC(C)[C@@H....
340 3HAW Kd = 1.01 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
341 3EKV Kd = 0.39 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
342 2QI4 Ki = 0.036 nM MZ6 C29 H33 N3 O5 S2 CC[C@H](C)....
343 4QJ6 - ARG PRO GLY ASN PHE PHE GLN SER ARG PRO n/a n/a
344 5YOK - 8Z0 C41 H48 N4 O8 S Cc1cccc(c1....
345 6B38 - CKM C34 H34 F3 N3 O3 S C[C@@H]1CN....
346 3GI4 Ki = 0.016 nM K60 C32 H34 F3 N3 O8 S CC(C)C[N@@....
347 4OBF - ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO n/a n/a
348 1GNN Ki = 2100 nM U0E C28 H52 N8 O6 CC(C)[C@H]....
349 2WKZ Ki = 1.7 nM 5AH C40 H47 N5 O6 CC(C)(C)[C....
350 5YOJ - 8Z0 C41 H48 N4 O8 S Cc1cccc(c1....
351 1ZSR Ki = 0.15 nM 0ZT C38 H49 N5 O8 CC(C)(C)OC....
352 6DH7 Ki = 131.3 pM K13 C28 H39 N3 O7 S CC[C@H](C)....
353 3BC4 Ki = 4.5 uM LLG C14 H15 N O2 c1ccc2c(c1....
354 2AOC Ki = 13 uM UNX 2NC n/a n/a
355 2ZGA Ki = 0.48 uM YDP C28 H37 N5 O6 S2 CC(=CCN([C....
356 3BGB Ki = 0.9 uM LJG C24 H39 N5 O4 S2 CC(C)CN(CC....
357 2PK6 Kd = 13 pM O33 C40 H45 N5 O7 S2 CC1([C@H](....
358 4A6B Ki = 12 nM QG8 C44 H52 N4 O6 CC(C)(C)[C....
359 4DJR Ki = 0.003 nM 0KJ C28 H36 N4 O6 S2 CC[C@H](C)....
360 5KQX Ki = 3.6 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
361 1A8G Ki = 7.4 nM 2Z4 C46 H59 N5 O9 CC(C)[C@@H....
362 1HIH Ki = 9 nM C20 C31 H51 N5 O5 CC(C)[C@@H....
363 1KZK Ki = 41 pM JE2 C32 H37 N3 O5 S Cc1ccccc1C....
364 4Q1X Ki = 7 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
365 6BRA - SER GLY ILE PHE LEU GLU THR SER n/a n/a
366 2P3A Ki = 11 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
367 3OU3 - LEU ASN PHE PRO ILE SER PRO n/a n/a
368 2Q55 Ki = 2.04 nM MU0 C37 H45 N5 O6 CC(C)[C@@H....
369 1HTG ic50 = 3.8 nM G37 C42 H47 N7 O5 S CC1([C@@H]....
370 2PYN Ki = 7 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
371 2NNK - ROC C38 H50 N6 O5 CC(C)(C)NC....
372 1HPV Ki = 0.6 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
373 1D4J Ki = 4.4 nM MSC C36 H36 Cl F N2 O7 c1ccc(cc1)....
374 4DQB - 017 C27 H37 N3 O7 S CC(C)C[N@@....
375 1A8K - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
376 3NYG - 2NC C35 H68 N11 O8 CCCC[C@@H]....
377 3D20 Ki = 5 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
378 1FEJ - 2NC C35 H68 N11 O8 CCCC[C@@H]....
379 1C6Z - ROC C38 H50 N6 O5 CC(C)(C)NC....
380 5TYS ic50 = 0.019 nM 7OA C33 H40 F2 N4 O7 S2 CC(C)CN(C[....
381 2F81 Ki = 0.03 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
382 1KJ7 - PRO ALA THR ILE MET MET GLN ARG GLY ASN n/a n/a
383 3KF0 - 4DX C7 H14 O C[C@H]1CCC....
384 6DH4 Ki < 5 pM K13 C28 H39 N3 O7 S CC[C@H](C)....
385 3EL9 Kd = 4 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
386 1K2B - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
387 1ZP8 Ki = 1.7 nM AB2 C34 H41 N5 O7 S CC(C)CN(C[....
388 6DJ1 Ki = 0.031 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
389 3JW2 - 017 C27 H37 N3 O7 S CC(C)C[N@@....
390 2O4K Kd = 35 pM DR7 C38 H52 N6 O7 CC(C)(C)[C....
391 1HPO Ki = 0.6 nM UNI C28 H28 N2 O5 S c1cc(cc(c1....
392 3LZV Kd = 0.026 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
393 6DH3 Ki < 5 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
394 3H5B ic50 = 26 nM 031 C30 H39 N3 O8 S COc1ccc(cc....
395 1AID Ki = 15 uM THK C23 H27 Cl F N O S2 c1cc(ccc1C....
396 1EC3 Ki = 0.92 nM MS3 C42 H52 N6 O8 CC(C)[C@@H....
397 3EKP Kd = 1.3 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
398 4EJ8 Kd = 4.1 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
399 3I7E ic50 = 1.2 nM DJR C28 H38 N2 O8 S CC(C)C[N@@....
400 2O4S Kd = 31 pM AB1 C37 H48 N4 O5 Cc1cccc(c1....
401 4EJD Kd = 14.5 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
402 2Q54 Ki = 0.98 nM MU1 C37 H44 N4 O7 CC(C)[C@@H....
403 3KDD Kd = 3.45 nM JZQ C33 H35 F2 N3 O6 S CC1([C@H](....
404 2F80 Ki = 6.6 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
405 1TCX Ki = 112 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
406 5IVS ic50 = 6.1 nM 6EF C38 H42 N4 O6 COC(=O)N[C....
407 4QJ2 - ARG PRO GLY ASN PHE LEU GLN SER ARG PRO n/a n/a
408 8HVP Ki < 1 nM VAL SER GLN ASN LOV ILE VAL n/a n/a
409 3TL9 - ROC C38 H50 N6 O5 CC(C)(C)NC....
410 3TLH Ki = 1.5 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
411 2QNN Ki = 0.07 uM QN1 C34 H31 F6 N5 O6 S2 c1cc(ccc1C....
412 3KFS - 3TL C50 H64 N6 O10 C[C@@H](C(....
413 6CDL Ki = 0.012 nM GR5 C34 H42 F2 N4 O7 S2 CC(C)CN(C[....
414 1M0B Ki = 1.53 nM 0ZQ C38 H49 N5 O7 CC(C)(C)OC....
415 2Q63 Ki = 9.9 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
416 4QGI - ROC C38 H50 N6 O5 CC(C)(C)NC....
417 1D4Y Ki = 0.008 nM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
418 6C8Y - BVR C27 H36 B N2 O9 S B(=O)(c1cc....
419 5KAO - G43 C29 H39 Cl N2 O9 S CC(C)CN(C[....
420 1SGU Ki = 4235 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
421 1A30 Ki = 50 uM GLU ASP LEU n/a n/a
422 2QI3 Ki = 0.063 nM MZ5 C27 H37 N3 O5 S2 CC[C@H](C)....
423 4EYR ic50 = 237 nM RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
424 3D1Y Ki = 6 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
425 2PYM Ki = 18 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
426 4U8W Ki = 0.0058 nM G10 C27 H35 F2 N3 O7 S CC(C)CN(C[....
427 2A4F - AAU C36 H39 N3 O8 COc1cc(ccc....
428 3B80 - ASN LEU LNT GLN ILE n/a n/a
429 4DQE - 017 C27 H37 N3 O7 S CC(C)C[N@@....
430 5KR1 Ki = 0.32 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
431 2I4W Ki = 2.6 pM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
432 5WLO ic50 = 46 nM GR7 C32 H42 N2 O9 S COc1ccc2c(....
433 3OUA - GLY ASN PHE LEU GLN SER ARG n/a n/a
434 2R3W Ki = 0.128 uM G3G C30 H33 N5 O4 S2 c1ccc(cc1)....
435 3TKG - ROC C38 H50 N6 O5 CC(C)(C)NC....
436 3GI5 Ki = 0.006 nM K62 C33 H37 N3 O9 S CC(C)C[N@@....
437 1BWB Ki = 3.8 nM 146 C49 H44 N8 O5 c1ccc(cc1)....
438 4K4Q - 06B C9 H9 Br O4 COc1ccc(c(....
439 1WBK - 568 C34 H40 N2 O9 c1ccc(cc1)....
440 3EKT Kd = 0.026 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
441 1C6Y Ki = 0.31 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
442 2O4L Kd = 608 pM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
443 3OXC Ki = 0.8 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
444 3BVA Ka = 31.7 M^-1 2NC C35 H68 N11 O8 CCCC[C@@H]....
445 1MSM Kd = 33 pM JE2 C32 H37 N3 O5 S Cc1ccccc1C....
446 2AZB ic50 = 64 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
447 4I8W Ki = 12.7 pM G07 C28 H36 N2 O9 S CC(C)CN(C[....
448 2CEM Ki = 12 nM 2AH C39 H45 N5 O6 CC(C)(C)[C....
449 4CPX - V78 C40 H55 N5 O6 S CC(C)[C@H]....
450 4GYE - ILO VAL PUK GLU ALA NLE n/a n/a
451 1B6M Ki = 4 nM PI6 C33 H48 N4 O6 CC[C@H](C)....
452 5ULT Ki = 0.014 nM 8FM C30 H40 N2 O8 S CC(C)CN(C[....
453 2WL0 Ki = 16 nM 5AH C40 H47 N5 O6 CC(C)(C)[C....
454 1HEF Ki = 1 nM ALA ALA PJJ VAL VME n/a n/a
455 4TVG - IVA VAL VAL STA ALA STA n/a n/a
456 1F7A - LYS ALA ARG VAL LEU ALA GLU ALA MET SER n/a n/a
457 3LZU Kd = 0.087 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
458 4OBK - ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO n/a n/a
459 3TH9 Ki = 20 nM 9Y9 C25 H33 F N2 O5 S C[C@H]1Cc2....
460 3NUO Ki = 0.16 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
461 3KFP - 3TL C50 H64 N6 O10 C[C@@H](C(....
462 2O4P Kd = 19 pM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
463 3A2O Ki = 0.83 nM KNJ C30 H40 N4 O5 S Cc1cc(cc(c....
464 1BV9 Ki = 1.1 nM XV6 C41 H38 N6 O5 S2 c1ccc(cc1)....
465 1HVL Ki = 1000 pM A76 C44 H58 N8 O6 CC(C)[C@@H....
466 3OUC - THR ILE MET MET GLN ARG GLY n/a n/a
467 1K1T - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
468 1XL2 Ki = 1.5 uM 189 C33 H43 N3 O4 S Cc1cccc(c1....
469 1ODY Ki = 8 nM LP1 C45 H58 N6 O7 CC[C@@H](C....
470 2PK5 Kd = 20 pM 075 C40 H45 N5 O9 S2 CC1([C@H](....
471 2CEJ Ki = 2.4 nM 1AH C34 H41 Br N4 O6 CC(C)(C)[C....
472 3PWR - ROC C38 H50 N6 O5 CC(C)(C)NC....
473 1FF0 - 2NC C35 H68 N11 O8 CCCC[C@@H]....
474 4OBD - ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO n/a n/a
475 3I6O ic50 = 7 nM GR6 C32 H42 N2 O9 S COc1ccc2c(....
476 1TSQ - ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN n/a n/a
477 1MEU Ki = 0.8 uM DMP C35 H38 N2 O5 c1ccc(cc1)....
478 2FXE - DR7 C38 H52 N6 O7 CC(C)(C)[C....
479 1HOS Ki = 2.8 nM PHP C42 H51 N4 O8 P CC(C)[C@@H....
480 1MT7 - VAL SER GLN ASN TYR PRO ILE VAL GLN ASN n/a n/a
481 1HVS Ki = 50 pM A77 C44 H58 N8 O6 CC(C)[C@@H....
482 3R0Y ic50 = 14.53 uM RSZ C34 H39 N5 O5 CC(C)[C@@H....
483 1FGC - 2NC C35 H68 N11 O8 CCCC[C@@H]....
484 4CPT Ki = 20 nM 1T8 C41 H54 N6 O6 CC(C)[C@H]....
485 1DIF Ki = 22 pM A85 C44 H56 F2 N8 O6 CC(C)[C@@H....
486 1D4L Ki = 1.7 nM PI9 C32 H48 N4 O6 S CC(C)CC[N@....
487 4OBH - ARG PRO GLY ASN PHE PHE GLN SER ARG PRO n/a n/a
488 3KFR - 3TL C50 H64 N6 O10 C[C@@H](C(....
489 2I0A Ki = 0.004 nM MUI C33 H39 N3 O8 S CC(C)C[N@@....
490 1EC1 Ki = 1.2 nM BEE C40 H50 N4 O8 S2 CC(C)[C@@H....
491 6DH6 Ki = 117.2 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
492 1ZSF Ki = 0.12 nM 0ZS C38 H49 N5 O8 CC(C)(C)OC....
493 2FGU Kd = 0.66 nM QNC ASN HPH DIQ NTB n/a n/a
494 3NU3 Ki = 0.15 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
495 2FNT - ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN n/a n/a
496 1KJH - ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE n/a n/a
497 3S54 Ki = 0.23 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
498 2PSU Ki = 24 nM MUU C26 H35 N3 O6 S CNC(=O)CCC....
499 4K4P - 3TL C50 H64 N6 O10 C[C@@H](C(....
500 2AID Ki = 15 uM THK C23 H27 Cl F N O S2 c1cc(ccc1C....
501 5AH7 - C7J C27 H36 Cl N3 O7 S CC(C)CN(CC....
502 3GGA - GGW C39 H53 N5 O7 CC(C)(C)[C....
503 3BXR Ki = 0.8 uM DRR C37 H51 N5 O7 CC[C@H](C)....
504 1KJF - ARG PRO GLY ASN PHE LEU GLN SER ARG PRO n/a n/a
505 1SBG Ki = 18 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
506 2NMZ - ROC C38 H50 N6 O5 CC(C)(C)NC....
507 3DJK Ki = 26 pM G55 C27 H38 N2 O8 S CC(C)C[N@@....
508 4DFG Ki = 1.8 pM 0JV C31 H43 N3 O9 S CC(C)CN(C[....
509 1EC2 Ki = 0.1 nM BEJ C42 H52 N6 O8 CC(C)[C@@H....
510 1YTH - ACE SER LEU ASN PHE n/a n/a
511 3HDK Kd = 17.5 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
512 4M8X Ki = 0.063 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
513 2RKG Ki = 8.2 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
514 4M8Y Ki = 0.11 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
515 2RKF Ki = 0.83 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
516 3IAW Kd = 1.57 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
517 3FSM Kd = 100 nM 2NC C35 H68 N11 O8 CCCC[C@@H]....
518 4EP2 Kd = 4.43 uM ALA GLU THR PHE TYR VAL ASP GLY n/a n/a
519 4YHQ Ki = 1.7 nM G10 C27 H35 F2 N3 O7 S CC(C)CN(C[....
520 4YE3 Ki = 4.3 nM G04 C29 H40 N2 O9 S CC(C)C[N@@....
521 4J5J Ka = 5610000 M^-1 478 C25 H35 N3 O6 S CC(C)C[N@]....
522 3UFN Kd = 930 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
523 4J54 - G52 C30 H40 N2 O9 S CC(C)C[N@@....
524 3UCB Kd = 41 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
525 3UHL - 2NC C35 H68 N11 O8 CCCC[C@@H]....
526 2P3C Ki = 24 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
527 5T2Z - 017 C27 H37 N3 O7 S CC(C)C[N@@....
528 4EP3 - LYS ALA ARG VAL LEU ALA GLU ALA MET n/a n/a
529 3KA2 Kd = 0.24 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
530 3HLO Kd = 0.61 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
531 4EPJ - ALA THR ILE MET MET GLN ARG GLY n/a n/a
532 1HVC - A79 C44 H58 N8 O6 CC(C)[C@@H....
533 3NXE - 2NC C35 H68 N11 O8 CCCC[C@@H]....
534 2WHH - PPN C9 H10 N2 O4 c1cc(ccc1C....
535 3N3I - ROC C38 H50 N6 O5 CC(C)(C)NC....
536 4EQJ Kd = 2.52 uM ALA GLU THR PHE TYR VAL ASP GLY n/a n/a
537 4NPT - 017 C27 H37 N3 O7 S CC(C)C[N@@....
538 4NJS - G08 C28 H37 N3 O8 S CC(C)CN(C[....
539 4NJT - 017 C27 H37 N3 O7 S CC(C)C[N@@....
540 4NJU - TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
541 4NJV - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
542 3DOX - SER GLN ASN TYR n/a n/a
543 4Q5M - ROC C38 H50 N6 O5 CC(C)(C)NC....
544 3U7S Ki = 3700 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
545 3GGU Ki = 170 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2NC; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 2NC 1 1
2 KVI 0.54386 0.981132
3 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.521739 0.928571
4 THR ILE MET MET GLN ARG GLY 0.462185 0.912281
5 ILE GLN GLN SER ILE GLU ARG ILE 0.438017 0.890909
6 THR ARG ARG GLU THR GLN LEU 0.432203 0.875
7 KVS 0.430769 0.912281
8 ALA ARG THR ALY GLN THR ALA 0.428571 0.909091
9 UNX 2NC 0.425197 0.87931
10 ACE GLU ALA GLN THR ARG LEU 0.422764 0.857143
11 ARG ARG ARG GLU THR GLN VAL 0.413793 0.857143
12 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.412214 0.813559
13 GLU ALA GLN THR ARG LEU 0.408 0.872727
14 ALA ARG THR M3L GLN THR ALA 0.404959 0.809524
15 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.404959 0.809524
16 SAC ARG GLY THR GLN THR GLU 0.404762 0.842105
17 ACE GLN THR ALA ARG PRK SER THR 0.403101 0.927273
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FSM; Ligand: 2NC; Similar sites found with APoc: 267
This union binding pocket(no: 1) in the query (biounit: 3fsm.bio1) has 67 residues
No: Leader PDB Ligand Sequence Similarity
1 5EZU MYR None
2 5GLT BGC GAL NAG GAL None
3 4FLP JQ1 None
4 4TR1 GSH None
5 2QQC AG2 None
6 3WUD GLC GAL None
7 2CHT TSA None
8 4ZU4 4TG None
9 5TPV TYD None
10 3DUV KDO None
11 2Y2B AH0 None
12 4WG0 CHD None
13 6AYI C3G None
14 4KU7 PCG None
15 4USF 6UI None
16 1UNQ 4IP None
17 1WBI BTN None
18 1H8P PC None
19 2Y7I ARG None
20 5KEW 6SB None
21 5TDC NMM ILE PHE SER None
22 3ZW2 NAG GAL FUC None
23 5D3X 4IP None
24 4CSD MFU None
25 3NIM ARG ARG ALA ALA None
26 4BCS BTN None
27 4Y4V DAL None
28 1KTG AMP None
29 2J5S KTA None
30 4YZN 4K5 None
31 4HIA FMN None
32 4WB6 ATP None
33 5EPQ OLA None
34 4Y85 499 0.985222
35 3BOF HCS 0.985222
36 1VR0 3SL 0.985222
37 1K3A ACP 0.985222
38 1VG0 GER 0.985222
39 2PYW SR1 0.985222
40 2P4S DIH 0.985222
41 3N8K D1X 1.16279
42 3QRC SCR 1.27389
43 3FHI ANP 1.2987
44 3PNA CMP 1.2987
45 4A3R CIT 1.47783
46 4XDA ADP 1.47783
47 5VEO AMP 1.47783
48 1HSL HIS 1.47783
49 4CZ1 VNJ 1.47783
50 4CNO 9PY 1.47783
51 2PSJ CEI 1.47783
52 5MHB PBG 1.47783
53 6BXI ANP 1.47783
54 4H4D 10E 1.47783
55 3B1Q NOS 1.47783
56 1I06 TZL 1.66667
57 4BQS K2Q 1.70455
58 4K7O EKZ 1.78571
59 6HT0 GQ8 1.93548
60 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 1.97044
61 1W0O SIA 1.97044
62 1VAY AZA 1.97044
63 5T52 A2G 1.97044
64 5T52 NGA 1.97044
65 3SLS ANP 1.97044
66 5KOD IAC 1.97044
67 3NJQ NJQ 2.07254
68 1A78 TDG 2.23881
69 3KPB SAM 2.45902
70 5W0N UPU 2.46305
71 5UN9 NHT 2.46305
72 4KYS VIB 2.46305
73 2EB5 OXL 2.46305
74 4FL0 PLP 2.46305
75 1UP7 G6P 2.46305
76 1E4E PHY 2.46305
77 1DMH MCT 2.46305
78 1XDY MTE 2.46305
79 5W3Y ACO 2.46305
80 2HJR CIT 2.46305
81 4RDL FUC GAL NDG FUC 2.46305
82 4URN NOV 2.46305
83 1QMG DMV 2.46305
84 2YAB AMP 2.46305
85 2BOY BHO 2.46305
86 2W68 SIA GAL BGC 2.5641
87 4RYV ZEA 2.58065
88 2I74 MAN MAN MAN MAN 2.6455
89 5IDB MAN 2.8169
90 5IDB BMA 2.8169
91 2H6T IVA VAL VAL STA ALA STA 2.95567
92 4WNP 3RJ 2.95567
93 5TBS ADE 2.95567
94 3VV5 SLZ 2.95567
95 4W9N TCL 2.95567
96 1O8B ABF 2.95567
97 3B8Y ADA ADA ADA ADA 2.95567
98 5L77 GUX 2.95567
99 4K37 SAM 2.95567
100 3N75 G4P 2.95567
101 2F6U CIT 2.95567
102 4B5W PYR 2.95567
103 5DNK SAH 2.95567
104 2QS8 MET 2.95567
105 1OFZ FUL 2.95567
106 4RKC PMP 2.95567
107 2QL9 CIT 3.09278
108 5I8T LAC 3.35196
109 1J71 THR ILE THR SER 3.44828
110 3D91 REM 3.44828
111 3P3N AKG 3.44828
112 1H2K OGA 3.44828
113 2XUM OGA 3.44828
114 5JWP AKG 3.44828
115 1V1A ADP 3.44828
116 6EOM ALA LYS 3.44828
117 1V1A KDG 3.44828
118 5DZT AMP 3.44828
119 1NC4 DOF 3.44828
120 5WNL STU 3.44828
121 3PMA SCR 3.44828
122 1NC2 DOE 3.44828
123 2WW4 ADP 3.44828
124 4O1P ANP 3.44828
125 2V7Q ADP 3.44828
126 3LGG CFE 3.44828
127 2O2C G6Q 3.44828
128 3B8I OXL 3.44828
129 3NV6 CAM 3.44828
130 2CXS F6P 3.44828
131 5NQR 958 3.44828
132 3ZXE PGZ 3.7594
133 5L8N 6RQ 3.90625
134 1WKR IVA VAL VAL STA ALA STA 3.94089
135 2GSU AMP 3.94089
136 3SRV S19 3.94089
137 4L8F MTX 3.94089
138 1PHK ATP 3.94089
139 4E03 ADP 3.94089
140 3K5X P8D 3.94089
141 3H22 B53 3.94089
142 5V2L ATP 3.94089
143 4TQK NAG 3.94089
144 2VAR AMP 3.94089
145 2VEG PMM 4.14013
146 6HQD SRT 4.4335
147 3DRW AMP 4.4335
148 5OFW 9TW 4.4335
149 5ME4 HP4 4.4335
150 2Z7R STU 4.4335
151 5JDA AMP 4.4335
152 3QVI K95 4.4335
153 5N53 8NB 4.61538
154 2HKA C3S 4.61538
155 1TMX BEZ 4.77816
156 4XMF HSM 4.8913
157 5C8W PCG 4.8951
158 3ZKN WZV 4.92611
159 1QRP HH0 4.92611
160 3ZLQ 6T9 4.92611
161 3ZKI WZV 4.92611
162 3VKX T3 4.92611
163 5YIC 8VO 4.92611
164 3UDG TMP 4.92611
165 4LRZ ADP 4.92611
166 4XOE KGM 4.92611
167 4D52 GXL 4.92611
168 3S5W ONH 4.92611
169 5ETJ IM5 4.92611
170 2FVV IHP 5.15464
171 3OYW TDG 5.22388
172 1ULE GLA GAL NAG 5.33333
173 2QJY UQ2 5.34759
174 2Y7P SAL 5.41872
175 3FV3 IVA VAL VAL STA ALA STA 5.41872
176 4BAE RWX 5.41872
177 5OKT 9XK 5.41872
178 1GPJ CIT 5.41872
179 4F9C 0SX 5.41872
180 2QCS ANP 5.41872
181 1IZE IVA VAL VAL STA ALA STA 5.41872
182 4WOE 3S5 5.41872
183 5AB1 BCD TA5 HP6 MAN 5.41872
184 4BFM ANP 5.41872
185 5D85 FLC 5.41872
186 2CH5 NAG 5.41872
187 1NE6 SP1 5.41872
188 3A76 SPD 5.68182
189 2VOH CIT 5.73248
190 4FHT DHB 5.73248
191 6FOG OXL 5.91133
192 1Y0L HAN 5.91133
193 5MB4 NDG 5.91133
194 1LYB IVA VAL VAL STA ALA STA 6.18557
195 5HCT 61P 6.40394
196 4ER2 IVA VAL VAL STA ALA STA 6.40394
197 2PZI AXX 6.40394
198 3OF1 CMP 6.40394
199 2BJU IH4 6.40394
200 5LPZ ADP 6.40394
201 2W8Q SIN 6.40394
202 6B9T 2HE 6.40394
203 3WGC PLG 6.40394
204 2PTM CMP 6.56566
205 5HZ9 5M8 6.66667
206 3SHR CMP 6.89655
207 5OLK DTP 6.89655
208 4UP4 GAL NAG 6.89655
209 4UX9 ANP 6.89655
210 5ENZ UDP 6.89655
211 1KOJ PAN 6.89655
212 4PQG NAG 6.89655
213 3LGS SAH 6.89655
214 1G2O IMH 7.38916
215 3EMY IVA VAL VAL STA ALA STA 7.38916
216 5VAD PRO 7.38916
217 4QDF 30Q 7.38916
218 2FUE M1P 7.38916
219 3EW2 BTN 7.40741
220 5W3X ACO 7.5
221 2ZL4 ALA ALA ALA ALA 7.65306
222 1CZI PRO PHI SMC NOR 7.88177
223 1JJ7 ADP 7.88177
224 1XHL TNE 7.88177
225 3T03 3T0 7.88177
226 2H5Z CTO 8.19672
227 6B4H IHP 8.37438
228 6FXR AKG 8.37438
229 5OD2 5ID 8.37438
230 4GID 0GH 8.86699
231 6EJ2 B7E 8.86699
232 1BYG STU 8.86699
233 4G2R H1L 8.86699
234 1C1D PHE 8.86699
235 3O9L LPN 9.03614
236 4JX1 CAH 9.35961
237 2B6N ALA PRO THR 9.35961
238 4MZU TYD 9.35961
239 4XZ9 G3P 9.35961
240 3ZIA ADP 9.83607
241 5VE5 GSH 9.85222
242 1SQI 869 9.85222
243 5CLO NS8 10.1695
244 1DMY AZM 10.3448
245 3OCP CMP 10.7914
246 5EXK MET 10.8374
247 5YZ2 AMP 11.1111
248 1SQL GUN 11.6438
249 1FQ5 0GM 11.8227
250 2F2U M77 11.8227
251 4BE9 7P9 11.8227
252 1DCP HBI 12.5
253 5JZJ AN2 13.3005
254 4C2W ANP 13.4615
255 4BJ8 BTN 13.4921
256 4ZL4 4PK 13.7931
257 3T3Z 9PL 13.7931
258 2QZX IVA VAL VAL STA ALA STA 14.2857
259 5AIG VPR 15.2
260 1QS8 IVA VAL VAL STA ALA STA 15.7635
261 1ZAP A70 16.2562
262 3WSJ MK1 17.2414
263 5KWY C3S 17.2932
264 3NB0 G6P 20.6897
265 5LVP ATP 33.3333
266 1BAI 0Q4 38.7097
267 3SM2 478 39.3939
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