Receptor
PDB id Resolution Class Description Source Keywords
3KA2 1.4 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF CHEMICALLY SYNTHESIZED 203 AMINO ACID ' DIMER' [L-ALA;GLY51']HIV-1 PROTEASE MOLECULE COMPLEXED WITHR EDUCED ISOSTERE INHIBITOR AT 1.4 A RESOLUTION - BETA-BARREL HYDROLASE-HYDROLASE INHIBITOR 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 = 0.24 uM
770.983 C35 H68 N11 O8 CCCC[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KA2 1.4 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF CHEMICALLY SYNTHESIZED 203 AMINO ACID ' DIMER' [L-ALA;GLY51']HIV-1 PROTEASE MOLECULE COMPLEXED WITHR EDUCED ISOSTERE INHIBITOR AT 1.4 A RESOLUTION - BETA-BARREL HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: PROTEIN CONFORMATIONAL DYNAMICS IN THE MECHANISM OF PROTEASE CATALYSIS. PROC.NATL.ACAD.SCI.USA V. 108 20982 2011
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4EQ0 - ALA THR ILE MET MET GLN ARG GLY n/a n/a
2 4EP3 - LYS ALA ARG VAL LEU ALA GLU ALA MET n/a n/a
3 3KA2 Kd = 0.24 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
4 3HLO Kd = 0.61 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
5 4EPJ - ALA THR ILE MET MET GLN ARG GLY n/a n/a
6 1HVC - A79 C44 H58 N8 O6 CC(C)[C@@H....
7 3NXE - 2NC C35 H68 N11 O8 CCCC[C@@H]....
8 2WHH - PPN C9 H10 N2 O4 c1cc(ccc1C....
9 3N3I - ROC C38 H50 N6 O5 CC(C)(C)NC....
10 4EQJ Kd = 2.52 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 9 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 (507)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 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 4HLA - 017 C27 H37 N3 O7 S CC(C)C[N@@....
4 3TKW - 017 C27 H37 N3 O7 S CC(C)C[N@@....
5 4COE Ki = 65 nM M17 C44 H59 N5 O6 CC(C)[C@@H....
6 1HVR Ki = 0.31 nM XK2 C41 H38 N2 O3 c1ccc(cc1)....
7 2BPV Ki = 21.2 nM 1IN C35 H51 N5 O5 C[C@H]1CC[....
8 1G35 Ki = 7.3 nM AHF C35 H40 N2 O9 S COC(c1ccc(....
9 2QI5 Ki = 0.014 nM MZ7 C29 H40 N4 O5 S2 CCCCC[N@@]....
10 4K4R - 3TL C50 H64 N6 O10 C[C@@H](C(....
11 3CKT Ki = 0.48 uM YDP C28 H37 N5 O6 S2 CC(=CCN([C....
12 2AVS Ki = 27 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
13 2IDW Ki = 1.3 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
14 2I4V Kd = 9.7 pM DJR C28 H38 N2 O8 S CC(C)C[N@@....
15 1NPV ic50 = 5.7 nM L27 C35 H37 N3 O6 c1ccc(cc1)....
16 1HIV Ki < 1 nM 1ZK C45 H62 N7 O7 CC[C@H](C)....
17 4I8Z Ki = 8.9 pM G08 C28 H37 N3 O8 S CC(C)CN(C[....
18 2F3K Kd = 0.95 nM RO1 C37 H53 N5 O7 S CC(C)(C)NC....
19 4ZIP Ki = 0.21 nM G64 C37 H46 N4 O7 S Cc1cc(cc(c....
20 3R4B - 74T C38 H53 N5 O7 S2 CC(C)C[N@@....
21 1AJV Ki = 19.1 nM NMB C32 H34 N2 O6 S c1ccc(cc1)....
22 4U7V Ki = 3.2 uM 3EN C28 H36 N4 O4 S CC(C)[C@@H....
23 1GNM Ki = 560 nM U0E C28 H52 N8 O6 CC(C)[C@H]....
24 3KDB Kd = 0.14 nM 006 C35 H41 N3 O6 S Cc1cccc(c1....
25 1B6K Ki = 1.8 nM PI5 C37 H53 N5 O7 CC[C@H](C)....
26 4DQF - 017 C27 H37 N3 O7 S CC(C)C[N@@....
27 1QBT Ki = 0.024 nM 146 C49 H44 N8 O5 c1ccc(cc1)....
28 5COO - 52Z C30 H42 N2 O10 S CC(C)CN(C[....
29 4HDF Ki = 3.2 nM G52 C30 H40 N2 O9 S CC(C)C[N@@....
30 4FM6 - TYR ASP GLN ILE ILE ILE n/a n/a
31 4FLG - GLN ILE ILE n/a n/a
32 1W5X Ki = 4 nM BE5 C38 H36 F4 N2 O8 c1ccc2c(c1....
33 4CPU Ki = 29.5 nM V78 C40 H55 N5 O6 S CC(C)[C@H]....
34 3ZPU Ki = 4.2 nM M8B C37 H52 Br N5 O6 CC(C)(C)[C....
35 1K6P Kd = 44 nM XN3 C38 H48 N4 O6 CC(C)(C)NC....
36 1Z1R Ki = 0.6 nM HBH C29 H40 N4 O7 S CC(C)CC[N@....
37 3OK9 Ki = 5.9 pM G52 C30 H40 N2 O9 S CC(C)C[N@@....
38 2IEO Ki = 3.2 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
39 3B7V - ASN LEU LNT GLN ILE n/a n/a
40 1SDU Ki = 86 pM MK1 C36 H47 N5 O4 CC(C)(C)NC....
41 1B6J Ki = 12 nM PI1 C34 H53 N7 O8 CC[C@H](C)....
42 4DQC - 017 C27 H37 N3 O7 S CC(C)C[N@@....
43 3MXE Ki = 0.097 nM K54 C32 H33 F3 N4 O6 S2 CC(C)C[N@@....
44 2HB3 Ki = 0.0045 nM GRL C29 H40 N2 O7 S CC(C)CN(C[....
45 7UPJ Ki = 3.2 nM INU C27 H29 N O5 S c1ccc(cc1)....
46 1EBZ Ki = 0.4 nM BEC C35 H43 N3 O8 CC(C)[C@@H....
47 1HBV Ki = 430 nM GAN C32 H51 N5 O5 CC(C)[C@@H....
48 1D4I Ki = 1.4 nM BEG C38 H40 N2 O7 c1ccc(cc1)....
49 5JFU Ki = 8.5 nM 6KQ C35 H46 N2 O8 S COc1ccc(cc....
50 4GZF ic50 = 142 nM ILO VAL DC0 GLU ALA NLE n/a n/a
51 2F8G Ki = 2 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
52 5IVQ - 6EH C24 H31 N3 O4 COC(=O)N[C....
53 4CPQ - 9MW C43 H58 N6 O6 CC(C)[C@@H....
54 1MT9 - ARG PRO GLY ASN PHE LEU GLN SER ARG PRO n/a n/a
55 1B6L Ki = 5 nM PI4 C28 H43 N5 O6 CC(C)(C)NC....
56 2PWC Ki = 0.27 uM G3G C30 H33 N5 O4 S2 c1ccc(cc1)....
57 2HS1 Ki = 3.3 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
58 1W5V Ki = 7.1 nM BE3 C38 H38 F2 N2 O8 c1ccc2c(c1....
59 2R5Q Ki = 2.7 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
60 3M9F ic50 = 0.007 nM 595 C35 H46 N4 O6 S C[C@@H](CC....
61 3MXD Ki = 1.47 nM K53 C31 H35 N3 O9 S CC(C)C[N@@....
62 2Q5K Ki = 0.005 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
63 4CPW - V78 C40 H55 N5 O6 S CC(C)[C@H]....
64 2AVV Ki = 0.55 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
65 4LL3 Kd = 2.7 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
66 2AOH Ki = 36.3 uM VAL SER PHE ASN FRD PRO GLN ILE THR ALA n/a n/a
67 3ZPS - EQM C36 H52 Br N5 O6 CC(C)(C)[C....
68 3D1Z Ki = 1.6 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
69 1FG6 - 2NC C35 H68 N11 O8 CCCC[C@@H]....
70 1T3R Ki = 14 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
71 3HBO Kd = 8.2 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
72 4HE9 Ki = 3.5 nM G52 C30 H40 N2 O9 S CC(C)C[N@@....
73 1BV7 Ki = 0.5 nM XV6 C41 H38 N6 O5 S2 c1ccc(cc1)....
74 1HPS Ki = 0.6 nM RUN C38 H46 N4 O5 CC(C)[C@@H....
75 2I4U Ki = 2.7 pM DJR C28 H38 N2 O8 S CC(C)C[N@@....
76 5AH9 - C7L C30 H43 N3 O9 S CC(C)CN(C[....
77 5IVR - 6EG C34 H38 N4 O4 COC(=O)N[C....
78 4EJL Kd = 7.2 uM IOP C11 H11 N O2 c1ccc2c(c1....
79 3LZS Kd = 0.0109 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
80 2NXD Kd = 2.2 uM GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA n/a n/a
81 3S56 Ki = 0.24 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
82 5COK - 52U C29 H40 N2 O8 S CC(C)CN(C[....
83 3FX5 Ki < 1 nM KNI C33 H41 N5 O6 S2 CC(C)(C)NC....
84 5JG1 Ki = 1.9 nM 6KR C33 H50 N2 O8 S CC(C)CN(C[....
85 2NNP - ROC C38 H50 N6 O5 CC(C)(C)NC....
86 3KFN - 4DX C7 H14 O C[C@H]1CCC....
87 3R0W ic50 = 30.3 uM RSY C31 H43 Cl N6 O6 CC(C)C[C@@....
88 4KB9 Ki = 0.01 nM G79 C32 H44 N2 O8 S CC(C)CN(C[....
89 1VIK Ki = 0.3 nM BAY C64 H82 N4 O10 S2 CC(C)[C@@H....
90 1XL5 Ki = 45 nM 190 C31 H37 Br F N O5 S Cc1cccc(c1....
91 2I4X Kd = 9.7 pM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
92 4HVP Ki = 0.78 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
93 2JE4 - ACE SER LEU ASN JG3 ILE VME n/a n/a
94 4OBJ - ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO n/a n/a
95 1FFI - 2NC C35 H68 N11 O8 CCCC[C@@H]....
96 4CPR Ki = 35 nM 378 C42 H57 N5 O6 S CC(C)[C@@H....
97 1C70 Ki = 0.05 nM L75 C39 H48 N4 O5 CC(C)(C)NC....
98 1B6P Ki = 3 nM PI7 C36 H53 N5 O7 CC[C@H](C)....
99 2QI0 Ki = 42 nM MZ3 C30 H31 F N2 O5 S2 Cc1c(cccc1....
100 2Q3K - MUW C34 H46 N4 O6 S CC(C)C[N@@....
101 2R3T Ki = 1.4 uM G4G C32 H33 N5 O6 S2 c1ccc(cc1)....
102 1MTR Ki = 4 nM PI6 C33 H48 N4 O6 CC[C@H](C)....
103 5KR2 Ki = 3.3 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
104 3NU5 Ki = 4.5 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
105 3JVY - 017 C27 H37 N3 O7 S CC(C)C[N@@....
106 1ZTZ Ki = 66 nM CB5 C4 H22 B18 Co [B@H]12[BH....
107 2NXM Kd = 0.54 uM GLY ALA GLN THR PHE TYR VAL ASP GLY ALA n/a n/a
108 4E43 - ASN LEU LEU GLN LYS LYS n/a n/a
109 1D4S Ki = 0.008 nM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
110 3PWM - 017 C27 H37 N3 O7 S CC(C)C[N@@....
111 2AOD Ki = 2.17 uM UNX 2NC n/a n/a
112 5COP - 53F C29 H41 N3 O9 S CC(C)CN(C[....
113 2UXZ Ki = 3.3 nM HI1 C36 H45 Br N4 O6 CC(C)(C)[C....
114 4ZLS Ki = 0.82 nM G61 C34 H46 N2 O8 S CC(C)CN(C[....
115 5BS4 Ki = 0.0099 nM 4UX C28 H40 N4 O7 S CC(C)CN(C[....
116 3EKW Kd = 10.9 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
117 3I8W Ki = 4.9 nM CB5 C4 H22 B18 Co [B@H]12[BH....
118 3OTY - GLU THR PHE TYR VAL ASP GLY n/a n/a
119 4CP7 Ki = 7.8 nM 9MW C43 H58 N6 O6 CC(C)[C@@H....
120 1MT8 - LYS ALA ARG VAL LEU ALA GLU ALA MET SER n/a n/a
121 2HS2 Ki = 4.9 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
122 4EJK Kd = 5.3 uM IOP C11 H11 N O2 c1ccc2c(c1....
123 3EL1 Kd = 0.23 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
124 3DCK - KVI C36 H66 N10 O9 [H]/N=C(/N....
125 2Z4O Ki = 0.27 nM 065 C28 H36 N2 O9 S CC(C)C[N@@....
126 4DJO Ki = 0.003 nM MK5 C27 H37 Cl2 N3 O7 S CC[C@H](C)....
127 1PRO Ki = 5 pM A88 C34 H37 N3 O6 COc1cc(ccc....
128 1QBR Ki = 0.027 nM XV6 C41 H38 N6 O5 S2 c1ccc(cc1)....
129 1T7K Ki = 1.37 nM BH0 C32 H30 N4 O6 S c1ccc(cc1)....
130 1HVI Ki = 84 pM A77 C44 H58 N8 O6 CC(C)[C@@H....
131 2BPZ Ki = 39.8 nM 3IN C37 H55 Cl N8 O5 C[C@H]1CC[....
132 4QJA - ARG PRO GLY ASN PHE LEU GLN SER ARG LEU n/a n/a
133 1MET Ki = 0.4 nM DMP C35 H38 N2 O5 c1ccc(cc1)....
134 2QHZ Ki = 53 nM MZ2 C26 H24 F6 N2 O4 S2 C/C(=CC(=O....
135 4DQH - 017 C27 H37 N3 O7 S CC(C)C[N@@....
136 4Q1W Ki = 2 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
137 1N49 - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
138 1AXA - U0E C28 H52 N8 O6 CC(C)[C@H]....
139 3ZPT Ki = 3.1 nM M8Y C36 H50 Br N5 O6 CC(C)[C@H]....
140 2AZ9 ic50 = 22 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
141 1W5Y Ki = 3.3 nM BE6 C38 H36 F4 N2 O8 c1ccc2c(c1....
142 1IZI Ki = 0.26 nM Q50 C38 H47 N5 O7 CC(C)(C)OC....
143 1MRW Kd = 0.2 nM K57 C28 H37 N3 O5 S Cc1c(cccc1....
144 1Z1H Ki = 4 nM HBB C30 H43 N3 O6 S CC(C)CC[N@....
145 1K2C - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
146 1ODX - 0E8 C30 H45 N3 O6 CC(C)(C)OC....
147 4QJ9 - ARG PRO GLY ASN PHE LEU GLN SER SER PRO n/a n/a
148 1NPA ic50 = 2 nM 3NH C36 H43 N3 O7 c1ccc(cc1)....
149 3EL5 Kd = 18.9 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
150 2AOE Ki = 0.024 uM 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
151 1K6V Kd = 120 nM XN2 C39 H50 N4 O6 C[C@H](c1c....
152 3SPK ic50 = 3.02 nM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
153 2Q64 Ki = 0.07 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
154 1EBW Ki = 0.9 nM BEI C34 H50 N4 O8 CC[C@H](C)....
155 3NU4 Ki = 1.5 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
156 1WBM - BLL C40 H44 N2 O6 c1ccc(cc1)....
157 5JFP Ki = 0.48 nM 6KK C32 H48 N2 O8 S CC(C)CN(C[....
158 3D1X Ki = 2.2 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
159 1QBU Ki = 0.058 nM 846 C34 H36 N4 O4 S c1ccc(cc1)....
160 1HTF ic50 = 148 nM G26 C32 H38 N4 O4 S CC1([C@@H]....
161 2I0D Ki = 0.0008 nM MUT C33 H39 N3 O8 S CC(C)C[N@@....
162 1NPW ic50 = 2 nM LGZ C36 H39 N3 O7 c1ccc(cc1)....
163 1AJX Ki = 12.2 nM AH1 C33 H34 N2 O5 c1ccc(cc1)....
164 1GNO Ki = 20 nM U0E C28 H52 N8 O6 CC(C)[C@H]....
165 3AID Ki = 137 nM ARQ C30 H38 N3 O4 CC(C)(C)OC....
166 1D4K Ki = 0.6 nM PI8 C41 H54 N4 O6 CC[C@H](C)....
167 1FFF - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
168 4PHV ic50 = 0.67 nM VAC C39 H42 N2 O5 c1ccc(cc1)....
169 5DGW Ki = 0.009 nM 5B5 C31 H45 N3 O8 S CCN[C@H]1C....
170 1NH0 Ki ~ 0.18 nM KI2 PHE GLU GLU NH2 n/a n/a
171 1ODW Ki = 100 nM 0E8 C30 H45 N3 O6 CC(C)(C)OC....
172 2BBB ic50 = 2.4 nM HH1 C37 H41 N3 O6 c1ccc(cc1)....
173 4U7Q Ki = 180 pM 3EM C43 H51 N5 O8 S CCN(CC)c1c....
174 1BDQ Ki = 460 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
175 3OTS - GLN ASN TYR PRO ILE VAL GLN n/a n/a
176 4CPS - 1T8 C41 H54 N6 O6 CC(C)[C@H]....
177 2NMY - ROC C38 H50 N6 O5 CC(C)(C)NC....
178 2QCI Ki = 4.6 nM 065 C28 H36 N2 O9 S CC(C)C[N@@....
179 2AVQ Ki = 41 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
180 1DAZ - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
181 2AZC ic50 = 183 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
182 5CON - 52W C29 H40 N2 O9 S CC(C)CN(C[....
183 4QJ8 - ARG PRO GLY ASN PHE LEU GLN SER ARG LEU n/a n/a
184 1U8G - KI2 PHE GLU GLU NH2 n/a n/a
185 1IZH Ki = 0.02 uM Q50 C38 H47 N5 O7 CC(C)(C)OC....
186 1SH9 Ki = 932 nM RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
187 1MTB - QNC ASN HPH DIQ NTB n/a n/a
188 1FG8 - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
189 1TSU - ARG GLN ALA ASN PHE LEU GLY LYS n/a n/a
190 1C6X - 3IN C37 H55 Cl N8 O5 C[C@H]1CC[....
191 1A9M Ki = 119 nM U0E C28 H52 N8 O6 CC(C)[C@H]....
192 3EL4 Kd = 67.4 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
193 1D4H Ki = 0.1 nM BEH C36 H38 N2 O7 c1ccc(cc1)....
194 2IEN Ki = 1.3 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
195 1SP5 - TYR ASP GLN ILE LEU n/a n/a
196 5IVT ic50 = 0.8 nM 6EE C30 H30 Cl F6 N5 O4 c1cc(ccc1[....
197 2FDD ic50 = 4.8 nM 385 C33 H41 N3 O10 S2 Cc1nc(cs1)....
198 1VIJ Ki = 0.3 nM BAY C64 H82 N4 O10 S2 CC(C)[C@@H....
199 2BPY Ki = 39.8 nM 3IN C37 H55 Cl N8 O5 C[C@H]1CC[....
200 4HDP Ki = 30.9 nM G52 C30 H40 N2 O9 S CC(C)C[N@@....
201 2AVM Ki = 2 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
202 3CYX Ki = 10 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
203 1QBS Ki = 0.34 nM DMP C35 H38 N2 O5 c1ccc(cc1)....
204 1EBK - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
205 5UOV Ki = 0.025 nM 8FP C37 H44 N4 O6 S2 Cc1csc(n1)....
206 2FNS - ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN n/a n/a
207 3EKX Kd = 0.39 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
208 5UPZ Ki = 0.63 nM 8HD C35 H42 N4 O7 S Cc1coc(n1)....
209 2QI6 Ki = 0.027 nM MZ8 C28 H31 N3 O5 S2 CC(C)C[N@@....
210 1EBY Ki = 0.2 nM BEB C38 H40 N2 O8 c1ccc(cc1)....
211 3BGC Ki = 9.6 uM LJH C30 H35 N5 O4 S2 c1ccc(cc1)....
212 1CPI - ASN RTY PRO ILE VAL NH2 n/a n/a
213 1ZLF Ki = 1000 nM 0ZR C38 H50 N6 O7 CC(C)(C)OC....
214 1K1U - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
215 2I4D Ki = 2.1 pM QFI C29 H41 N2 O12 P S CC(C)C[N@@....
216 3GI6 Ki = 0.006 nM D78 C32 H36 F3 N3 O7 S CC(C)C[N@@....
217 3OUB - GLN VAL ASN PHE LEU GLY LYS n/a n/a
218 1OHR Ki = 2 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
219 3CYW Ki = 17 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
220 2A1E - IPF C50 H64 N8 O8 CC(C)[C@@H....
221 3JVW - DMP C35 H38 N2 O5 c1ccc(cc1)....
222 1HWR Ki = 4.7 nM 216 C25 H30 N2 O3 C=CCN1[C@@....
223 2BQV Ki = 9 nM A1A C33 H40 N4 O6 CC(C)[C@@H....
224 2AOG Ki = 0.53 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
225 1UPJ - U01 C19 H17 Br O3 CC(C)[C@@H....
226 1DW6 - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
227 1BWA Ki = 2.5 nM XV6 C41 H38 N6 O5 S2 c1ccc(cc1)....
228 2AQU Ki = 0.48 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
229 3EKQ Kd = 176 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
230 2QHY Ki = 33 nM MZ1 C26 H28 F3 N3 O5 S2 C[C@@H](C(....
231 1ZPA Ki = 4 nM A83 C37 H48 N6 O7 S CC(C)CN(C[....
232 1SDT Ki = 540 pM MK1 C36 H47 N5 O4 CC(C)(C)NC....
233 2QD6 Ki = 2.1 nM 065 C28 H36 N2 O9 S CC(C)C[N@@....
234 3NWX - KVS C36 H66 N10 O10 [H]/N=C(\N....
235 1G2K Ki = 11 nM NM1 C34 H37 N3 O7 S CNC(=O)c1c....
236 4DJP Ki = 0.028 nM M73 C28 H40 N2 O8 S CC[C@H](C)....
237 2PQZ Ki = 2.15 uM G0G C30 H31 N3 O4 S2 c1ccc(cc1)....
238 2CEN Ki = 5 nM 4AH C39 H45 N5 O6 CC(C)(C)[C....
239 2J9K - 2NC C35 H68 N11 O8 CCCC[C@@H]....
240 2PWR Ki = 0.26 uM G4G C32 H33 N5 O6 S2 c1ccc(cc1)....
241 2NPH - TYR VAL ASP GLY ALA n/a n/a
242 1HVH Ki = 11 nM Q82 C36 H38 N4 O4 c1ccc(cc1)....
243 1ZJ7 Ki = 86 nM 0ZT C38 H49 N5 O8 CC(C)(C)OC....
244 1SDV Ki = 1810 pM MK1 C36 H47 N5 O4 CC(C)(C)NC....
245 3EL0 Kd = 34.1 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
246 3HAU Kd = 0.42 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
247 3ST5 Ki = 5 pM G89 C29 H40 N2 O8 S CC(C)C[N@@....
248 5KQZ - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
249 2QI7 Ki = 0.062 nM MZ9 C28 H40 N2 O6 S CC[C@H](C)....
250 1HPX Ki = 5.5 pM KNI C33 H41 N5 O6 S2 CC(C)(C)NC....
251 3BVB Ka = 3300000 M^-1 017 C27 H37 N3 O7 S CC(C)C[N@@....
252 5KR0 Ki = 0.71 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
253 1W5W Ki = 1.6 nM BE4 C38 H36 F4 N2 O8 c1ccc2c(c1....
254 2NXL Kd = 6.2 uM GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA n/a n/a
255 4TVH - 3TL C50 H64 N6 O10 C[C@@H](C(....
256 1K6T Kd = 24 nM XN1 C37 H49 N5 O4 C[C@H](c1c....
257 2R43 Ki = 1 uM G3G C30 H33 N5 O4 S2 c1ccc(cc1)....
258 7HVP Ki = 0.24 nM ACE SER LEU ASN JG3 ILE VME n/a n/a
259 2R5P Ki = 3.3 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
260 1LZQ Ki = 4.1 nM 0ZQ C38 H49 N5 O7 CC(C)(C)OC....
261 1A94 Ki = 14 nM 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
262 1HVK Ki = 77 pM A79 C44 H58 N8 O6 CC(C)[C@@H....
263 2R38 Ki = 0.036 uM G4G C32 H33 N5 O6 S2 c1ccc(cc1)....
264 3BXS Ki = 8 uM DRS C19 H26 N2 O5 CC(C)[C@H]....
265 2QD7 Ki = 0.8 nM 065 C28 H36 N2 O9 S CC(C)C[N@@....
266 3DK1 Ki = 0.18 nM G05 C29 H40 N2 O8 S CC(C)C[N@@....
267 2BB9 ic50 = 0.44 nM AKC C36 H39 N3 O7 CCOCCOC(=O....
268 1HEG Ki = 18 nM PSI C29 H47 N5 O7 C[C@@H](C(....
269 4FL8 - GLN ILE IL0 ILE GLU ILE ALA n/a n/a
270 4Q1Y Ki = 45 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
271 2FGV Kd = 760 nM QNC ASN HPH DIQ NTB n/a n/a
272 1EC0 Ki = 3.2 nM BED C38 H38 F2 N2 O8 c1ccc2c(c1....
273 1K6C Kd = 33 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
274 1MSN Kd = 81 nM JE2 C32 H37 N3 O5 S Cc1ccccc1C....
275 2PSV Ki = 58 nM MUV C23 H31 N3 O6 S CNC(=O)CCC....
276 1DMP Ki = 0.28 nM DMQ C33 H36 N4 O3 c1ccc(cc1)....
277 2QNP Ki = 0.39 uM QN2 C30 H29 I2 N3 O4 S2 c1ccc(cc1)....
278 3S53 Ki = 0.23 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
279 1HXB Ki = 0.12 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
280 1HSG Ki = 2.45 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
281 1IIQ Ki = 33 nM 0ZR C38 H50 N6 O7 CC(C)(C)OC....
282 2AZ8 ic50 = 6 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
283 4QJ7 - ARG PRO GLY ASN PHE LEU GLN SER SER PRO n/a n/a
284 2QI1 Ki = 50 nM MZ4 C29 H30 N2 O7 S2 COc1cccc(c....
285 1RL8 - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
286 2AVO Ki = 1.4 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
287 3NU6 Ki = 0.5 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
288 3DCR ic50 = 6.3 nM KVS C36 H66 N10 O10 [H]/N=C(\N....
289 1YTG - PRO ILE VAL NH2 n/a n/a
290 4FE6 Ki < 0.3 nM 0TQ C32 H42 N4 O8 S CC(C)CN(C[....
291 5BRY Ki = 0.0015 nM 4UY C29 H41 N3 O8 S CC(C)CN(C[....
292 4DJQ Ki = 0.048 nM M86 C28 H40 N4 O7 S CC[C@H](C)....
293 1HXW Ki = 15 pM RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
294 4HDB Ki = 8.9 nM G52 C30 H40 N2 O9 S CC(C)C[N@@....
295 1T7I - 017 C27 H37 N3 O7 S CC(C)C[N@@....
296 1KJG - GLY ALA GLU THR PHE TYR VAL ASP GLY ALA n/a n/a
297 4OBG - ARG PRO GLY ASN PHE LEU GLN SER ARG PRO n/a n/a
298 1AAQ Ki = 3 nM PSI C29 H47 N5 O7 C[C@@H](C(....
299 3NU9 Ki = 0.9 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
300 2QNQ Kd = 0.77 uM QN3 C30 H29 Cl2 N3 O4 S2 c1ccc(cc1)....
301 5DGU Ki = 0.0045 nM 5B7 C30 H42 N2 O9 S CC(C)CN(C[....
302 4A6C Ki = 4.2 nM QG9 C43 H51 N5 O6 CC(C)(C)[C....
303 5KQY Ki = 0.51 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
304 1MRX Kd = 55 nM K57 C28 H37 N3 O5 S Cc1c(cccc1....
305 2UY0 Ki = 120 nM HV1 C36 H43 Br N4 O7 CC(C)(C)[C....
306 2QD8 Ki = 0.85 nM 065 C28 H36 N2 O9 S CC(C)C[N@@....
307 1HVJ Ki = 4 pM A78 C44 H60 N8 O5 CC(C)[C@@H....
308 3EKY Kd = 0.23 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
309 1T7J Ka = 17000000000 M^-1 478 C25 H35 N3 O6 S CC(C)C[N@]....
310 1MES Ki = 20 nM DMP C35 H38 N2 O5 c1ccc(cc1)....
311 3KDC Kd = 0.52 nM JZP C33 H35 Cl2 N3 O6 S CC1([C@H](....
312 3NUJ Ki = 0.41 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
313 2FLE Ki = 14 nM AI C44 H64 N8 O6 CC(C)[C@@H....
314 3HAW Kd = 1.01 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
315 3EKV Kd = 0.39 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
316 2QI4 Ki = 0.036 nM MZ6 C29 H33 N3 O5 S2 CC[C@H](C)....
317 4QJ6 - ARG PRO GLY ASN PHE PHE GLN SER ARG PRO n/a n/a
318 3GI4 Ki = 0.016 nM K60 C32 H34 F3 N3 O8 S CC(C)C[N@@....
319 4OBF - ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO n/a n/a
320 1GNN Ki = 2100 nM U0E C28 H52 N8 O6 CC(C)[C@H]....
321 2WKZ Ki = 1.7 nM 5AH C40 H47 N5 O6 CC(C)(C)[C....
322 1ZSR Ki = 0.15 nM 0ZT C38 H49 N5 O8 CC(C)(C)OC....
323 3BC4 Ki = 4.5 uM LLG C14 H15 N O2 c1ccc2c(c1....
324 2AOC Ki = 13 uM UNX 2NC n/a n/a
325 2ZGA Ki = 0.48 uM YDP C28 H37 N5 O6 S2 CC(=CCN([C....
326 3BGB Ki = 0.9 uM LJG C24 H39 N5 O4 S2 CC(C)CN(CC....
327 2PK6 Kd = 13 pM O33 C40 H45 N5 O7 S2 CC1([C@H](....
328 4A6B Ki = 12 nM QG8 C44 H52 N4 O6 CC(C)(C)[C....
329 4DJR Ki = 0.003 nM 0KJ C28 H36 N4 O6 S2 CC[C@H](C)....
330 5KQX Ki = 3.6 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
331 1A8G Ki = 7.4 nM 2Z4 C46 H59 N5 O9 CC(C)[C@@H....
332 1HIH Ki = 9 nM C20 C31 H51 N5 O5 CC(C)[C@@H....
333 1KZK Ki = 41 pM JE2 C32 H37 N3 O5 S Cc1ccccc1C....
334 4Q1X Ki = 7 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
335 2P3A Ki = 11 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
336 3OU3 - LEU ASN PHE PRO ILE SER PRO n/a n/a
337 2Q55 Ki = 2.04 nM MU0 C37 H45 N5 O6 CC(C)[C@@H....
338 1HTG ic50 = 3.8 nM G37 C42 H47 N7 O5 S CC1([C@@H]....
339 2PYN Ki = 7 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
340 2NNK - ROC C38 H50 N6 O5 CC(C)(C)NC....
341 1HPV Ki = 0.6 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
342 1D4J Ki = 4.4 nM MSC C36 H36 Cl F N2 O7 c1ccc(cc1)....
343 4DQB - 017 C27 H37 N3 O7 S CC(C)C[N@@....
344 1A8K - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
345 3NYG - 2NC C35 H68 N11 O8 CCCC[C@@H]....
346 3D20 Ki = 5 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
347 1FEJ - 2NC C35 H68 N11 O8 CCCC[C@@H]....
348 1C6Z - ROC C38 H50 N6 O5 CC(C)(C)NC....
349 2F81 Ki = 0.03 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
350 1KJ7 - PRO ALA THR ILE MET MET GLN ARG GLY ASN n/a n/a
351 3KF0 - 4DX C7 H14 O C[C@H]1CCC....
352 3EL9 Kd = 4 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
353 1K2B - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
354 1ZP8 Ki = 1.7 nM AB2 C34 H41 N5 O7 S CC(C)CN(C[....
355 3JW2 - 017 C27 H37 N3 O7 S CC(C)C[N@@....
356 2O4K Kd = 35 pM DR7 C38 H52 N6 O7 CC(C)(C)[C....
357 1HPO Ki = 0.6 nM UNI C28 H28 N2 O5 S c1cc(cc(c1....
358 3LZV Kd = 0.026 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
359 3H5B ic50 = 26 nM 031 C30 H39 N3 O8 S COc1ccc(cc....
360 1AID Ki = 15 uM THK C23 H27 Cl F N O S2 c1cc(ccc1C....
361 1EC3 Ki = 0.92 nM MS3 C42 H52 N6 O8 CC(C)[C@@H....
362 3EKP Kd = 1.3 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
363 4EJ8 Kd = 4.1 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
364 3I7E ic50 = 1.2 nM DJR C28 H38 N2 O8 S CC(C)C[N@@....
365 2O4S Kd = 31 pM AB1 C37 H48 N4 O5 Cc1cccc(c1....
366 4EJD Kd = 14.5 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
367 2Q54 Ki = 0.98 nM MU1 C37 H44 N4 O7 CC(C)[C@@H....
368 3KDD Kd = 3.45 nM JZQ C33 H35 F2 N3 O6 S CC1([C@H](....
369 2F80 Ki = 6.6 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
370 1TCX Ki = 112 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
371 5IVS ic50 = 6.1 nM 6EF C38 H42 N4 O6 COC(=O)N[C....
372 4QJ2 - ARG PRO GLY ASN PHE LEU GLN SER ARG PRO n/a n/a
373 8HVP Ki < 1 nM VAL SER GLN ASN LOV ILE VAL n/a n/a
374 3TL9 - ROC C38 H50 N6 O5 CC(C)(C)NC....
375 3TLH Ki = 1.5 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
376 2QNN Ki = 0.07 uM QN1 C34 H31 F6 N5 O6 S2 c1cc(ccc1C....
377 3KFS - 3TL C50 H64 N6 O10 C[C@@H](C(....
378 1M0B Ki = 1.53 nM 0ZQ C38 H49 N5 O7 CC(C)(C)OC....
379 2Q63 Ki = 9.9 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
380 4QGI - ROC C38 H50 N6 O5 CC(C)(C)NC....
381 1D4Y Ki = 0.008 nM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
382 5KAO - G43 C29 H39 Cl N2 O9 S CC(C)CN(C[....
383 1SGU Ki = 4235 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
384 1A30 Ki = 50 uM GLU ASP LEU n/a n/a
385 2QI3 Ki = 0.063 nM MZ5 C27 H37 N3 O5 S2 CC[C@H](C)....
386 4EYR ic50 = 237 nM RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
387 3D1Y Ki = 6 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
388 2PYM Ki = 18 nM 1UN C32 H45 N3 O4 S Cc1c(cccc1....
389 4U8W Ki = 0.0058 nM G10 C27 H35 F2 N3 O7 S CC(C)CN(C[....
390 2A4F - AAU C36 H39 N3 O8 COc1cc(ccc....
391 3B80 - ASN LEU LNT GLN ILE n/a n/a
392 4DQE - 017 C27 H37 N3 O7 S CC(C)C[N@@....
393 5KR1 Ki = 0.32 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
394 2I4W Ki = 2.6 pM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
395 3OUA - GLY ASN PHE LEU GLN SER ARG n/a n/a
396 2R3W Ki = 0.128 uM G3G C30 H33 N5 O4 S2 c1ccc(cc1)....
397 3TKG - ROC C38 H50 N6 O5 CC(C)(C)NC....
398 3GI5 Ki = 0.006 nM K62 C33 H37 N3 O9 S CC(C)C[N@@....
399 1BWB Ki = 3.8 nM 146 C49 H44 N8 O5 c1ccc(cc1)....
400 4K4Q - 06B C9 H9 Br O4 COc1ccc(c(....
401 1WBK - 568 C34 H40 N2 O9 c1ccc(cc1)....
402 3EKT Kd = 0.026 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
403 1C6Y Ki = 0.31 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
404 2O4L Kd = 608 pM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
405 3OXC Ki = 0.8 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
406 3BVA Ka = 31.7 M^-1 2NC C35 H68 N11 O8 CCCC[C@@H]....
407 1MSM Kd = 33 pM JE2 C32 H37 N3 O5 S Cc1ccccc1C....
408 2AZB ic50 = 64 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
409 4I8W Ki = 12.7 pM G07 C28 H36 N2 O9 S CC(C)CN(C[....
410 2CEM Ki = 12 nM 2AH C39 H45 N5 O6 CC(C)(C)[C....
411 4CPX - V78 C40 H55 N5 O6 S CC(C)[C@H]....
412 4GYE - ILO VAL PUK GLU ALA NLE n/a n/a
413 1B6M Ki = 4 nM PI6 C33 H48 N4 O6 CC[C@H](C)....
414 5ULT Ki = 0.014 nM 8FM C30 H40 N2 O8 S CC(C)CN(C[....
415 2WL0 Ki = 16 nM 5AH C40 H47 N5 O6 CC(C)(C)[C....
416 1HEF Ki = 1 nM ALA ALA PJJ VAL VME n/a n/a
417 4TVG - IVA VAL VAL STA ALA STA n/a n/a
418 1F7A - LYS ALA ARG VAL LEU ALA GLU ALA MET SER n/a n/a
419 3LZU Kd = 0.087 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
420 4OBK - ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO n/a n/a
421 3TH9 Ki = 20 nM 9Y9 C25 H33 F N2 O5 S C[C@H]1Cc2....
422 3NUO Ki = 0.16 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
423 3KFP - 3TL C50 H64 N6 O10 C[C@@H](C(....
424 2O4P Kd = 19 pM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
425 3A2O Ki = 0.83 nM KNJ C30 H40 N4 O5 S Cc1cc(cc(c....
426 1BV9 Ki = 1.1 nM XV6 C41 H38 N6 O5 S2 c1ccc(cc1)....
427 1HVL Ki = 1000 pM A76 C44 H58 N8 O6 CC(C)[C@@H....
428 3OUC - THR ILE MET MET GLN ARG GLY n/a n/a
429 1K1T - 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
430 1XL2 Ki = 1.5 uM 189 C33 H43 N3 O4 S Cc1cccc(c1....
431 1ODY Ki = 8 nM LP1 C45 H58 N6 O7 CC[C@@H](C....
432 2PK5 Kd = 20 pM 075 C40 H45 N5 O9 S2 CC1([C@H](....
433 2CEJ Ki = 2.4 nM 1AH C34 H41 Br N4 O6 CC(C)(C)[C....
434 3PWR - ROC C38 H50 N6 O5 CC(C)(C)NC....
435 1FF0 - 2NC C35 H68 N11 O8 CCCC[C@@H]....
436 4OBD - ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO n/a n/a
437 3I6O ic50 = 7 nM GR6 C32 H42 N2 O9 S COc1ccc2c(....
438 1TSQ - ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN n/a n/a
439 1MEU Ki = 0.8 uM DMP C35 H38 N2 O5 c1ccc(cc1)....
440 2FXE - DR7 C38 H52 N6 O7 CC(C)(C)[C....
441 1HOS Ki = 2.8 nM PHP C42 H51 N4 O8 P CC(C)[C@@H....
442 1MT7 - VAL SER GLN ASN TYR PRO ILE VAL GLN ASN n/a n/a
443 1HVS Ki = 50 pM A77 C44 H58 N8 O6 CC(C)[C@@H....
444 3R0Y ic50 = 14.53 uM RSZ C34 H39 N5 O5 CC(C)[C@@H....
445 1FGC - 2NC C35 H68 N11 O8 CCCC[C@@H]....
446 4CPT Ki = 20 nM 1T8 C41 H54 N6 O6 CC(C)[C@H]....
447 1DIF Ki = 22 pM A85 C44 H56 F2 N8 O6 CC(C)[C@@H....
448 1D4L Ki = 1.7 nM PI9 C32 H48 N4 O6 S CC(C)CC[N@....
449 4OBH - ARG PRO GLY ASN PHE PHE GLN SER ARG PRO n/a n/a
450 3KFR - 3TL C50 H64 N6 O10 C[C@@H](C(....
451 2I0A Ki = 0.004 nM MUI C33 H39 N3 O8 S CC(C)C[N@@....
452 1EC1 Ki = 1.2 nM BEE C40 H50 N4 O8 S2 CC(C)[C@@H....
453 1ZSF Ki = 0.12 nM 0ZS C38 H49 N5 O8 CC(C)(C)OC....
454 2FGU Kd = 0.66 nM QNC ASN HPH DIQ NTB n/a n/a
455 3NU3 Ki = 0.15 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
456 2FNT - ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN n/a n/a
457 1KJH - ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE n/a n/a
458 3S54 Ki = 0.23 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
459 2PSU Ki = 24 nM MUU C26 H35 N3 O6 S CNC(=O)CCC....
460 4K4P - 3TL C50 H64 N6 O10 C[C@@H](C(....
461 2AID Ki = 15 uM THK C23 H27 Cl F N O S2 c1cc(ccc1C....
462 5AH7 - C7J C27 H36 Cl N3 O7 S CC(C)CN(CC....
463 3GGA - GGW C39 H53 N5 O7 CC(C)(C)[C....
464 3BXR Ki = 0.8 uM DRR C37 H51 N5 O7 CC[C@H](C)....
465 1KJF - ARG PRO GLY ASN PHE LEU GLN SER ARG PRO n/a n/a
466 1SBG Ki = 18 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
467 2NMZ - ROC C38 H50 N6 O5 CC(C)(C)NC....
468 3DJK Ki = 26 pM G55 C27 H38 N2 O8 S CC(C)C[N@@....
469 4DFG Ki = 1.8 pM 0JV C31 H43 N3 O9 S CC(C)CN(C[....
470 1EC2 Ki = 0.1 nM BEJ C42 H52 N6 O8 CC(C)[C@@H....
471 1YTH - ACE SER LEU ASN PHE n/a n/a
472 3HDK Kd = 17.5 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
473 4M8X Ki = 0.063 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
474 2RKG Ki = 8.2 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
475 4M8Y Ki = 0.11 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
476 2RKF Ki = 0.83 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
477 3IAW Kd = 1.57 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
478 3FSM Kd = 100 nM 2NC C35 H68 N11 O8 CCCC[C@@H]....
479 4EP2 Kd = 4.43 uM ALA GLU THR PHE TYR VAL ASP GLY n/a n/a
480 4J55 - 031 C30 H39 N3 O8 S COc1ccc(cc....
481 4YHQ Ki = 1.7 nM G10 C27 H35 F2 N3 O7 S CC(C)CN(C[....
482 4YE3 Ki = 4.3 nM G04 C29 H40 N2 O9 S CC(C)C[N@@....
483 4J5J Ka = 5610000 M^-1 478 C25 H35 N3 O6 S CC(C)C[N@]....
484 3UFN Kd = 930 nM ROC C38 H50 N6 O5 CC(C)(C)NC....
485 4J54 - G52 C30 H40 N2 O9 S CC(C)C[N@@....
486 3UCB Kd = 41 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
487 3UHL - 2NC C35 H68 N11 O8 CCCC[C@@H]....
488 2P3C Ki = 24 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
489 3NWQ - 2NC C35 H68 N11 O8 CCCC[C@@H]....
490 5T2Z - 017 C27 H37 N3 O7 S CC(C)C[N@@....
491 4EP3 - LYS ALA ARG VAL LEU ALA GLU ALA MET n/a n/a
492 3KA2 Kd = 0.24 uM 2NC C35 H68 N11 O8 CCCC[C@@H]....
493 1HVC - A79 C44 H58 N8 O6 CC(C)[C@@H....
494 3NXE - 2NC C35 H68 N11 O8 CCCC[C@@H]....
495 2WHH - PPN C9 H10 N2 O4 c1cc(ccc1C....
496 3N3I - ROC C38 H50 N6 O5 CC(C)(C)NC....
497 4EQJ Kd = 2.52 uM ALA GLU THR PHE TYR VAL ASP GLY n/a n/a
498 4NPT - 017 C27 H37 N3 O7 S CC(C)C[N@@....
499 4NJS - G08 C28 H37 N3 O8 S CC(C)CN(C[....
500 4NJT - 017 C27 H37 N3 O7 S CC(C)C[N@@....
501 4NJU - TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
502 4NJV - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
503 3DOX - SER GLN ASN TYR n/a n/a
504 4Q5M - ROC C38 H50 N6 O5 CC(C)(C)NC....
505 3T3C Ki = 0.059 nM 017 C27 H37 N3 O7 S CC(C)C[N@@....
506 3U7S Ki = 3700 pM 017 C27 H37 N3 O7 S CC(C)C[N@@....
507 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: 4
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 0.442623 0.928571
4 KVS 0.430769 0.912281
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KA2; Ligand: 2NC; Similar sites found: 165
This union binding pocket(no: 1) in the query (biounit: 3ka2.bio1) has 99 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YZN 4K5 0.005175 0.43064 None
2 2VZ6 FEF 0.02025 0.42871 None
3 1U5R ATP 0.01095 0.42807 None
4 4XLI 1N1 0.01295 0.42784 None
5 4I6H 1C8 0.01207 0.42599 None
6 5M06 ADP 0.01848 0.42349 None
7 4WB6 ATP 0.004809 0.42339 None
8 4TR1 GSH 0.03831 0.42327 None
9 5A7C 5D4 0.04131 0.42279 None
10 1WAP TRP 0.02954 0.41301 None
11 4KU7 PCG 0.04047 0.40914 None
12 1DZK PRZ 0.04762 0.40228 None
13 2PYW SR1 0.0372 0.42298 0.985222
14 3FHI ANP 0.002229 0.43775 1.2987
15 3PNA CMP 0.04988 0.41107 1.2987
16 5VEO AMP 0.02184 0.41646 1.47783
17 4H4D 10E 0.04032 0.40603 1.47783
18 5TA6 79D 0.01193 0.40398 1.47783
19 5I35 ANP 0.03995 0.40322 1.47783
20 1QY1 PRZ 0.02401 0.40289 1.72414
21 4GGZ BTN 0.03615 0.41173 1.73913
22 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.00004959 0.47643 1.97044
23 2YKL NLD 0.008733 0.44405 1.97044
24 4XH0 ADP 0.01641 0.44272 1.97044
25 3SLS ANP 0.005079 0.43413 1.97044
26 1VAY AZA 0.02903 0.42942 1.97044
27 3IDB ANP 0.00708 0.42447 1.97044
28 4JR7 GNP 0.01618 0.41974 1.97044
29 3HMO STU 0.02931 0.41003 1.97044
30 4DCM SAM 0.03076 0.40897 1.97044
31 5MY8 RXZ 0.01309 0.40712 1.97044
32 5KOD IAC 0.0402 0.40438 1.97044
33 3SJK LYS PRO VAL LEU ARG THR ALA 0.02119 0.43669 2.10526
34 2HY0 306 0.04937 0.40455 2.17391
35 1UPR 4IP 0.009396 0.44252 2.43902
36 5W0N UPU 0.006533 0.46444 2.46305
37 4CYI ATP 0.003781 0.44004 2.46305
38 5T8O 76Z 0.006313 0.43295 2.46305
39 5L8N 6RQ 0.03516 0.4241 2.46305
40 1V0O INR 0.01184 0.42317 2.46305
41 4BCM T7Z 0.01856 0.42002 2.46305
42 2YAB AMP 0.01412 0.41948 2.46305
43 2RIO ADP 0.02452 0.41393 2.46305
44 5W3Y ACO 0.04511 0.41313 2.46305
45 4BCN T9N 0.03801 0.41058 2.46305
46 4AUA 4AU 0.02869 0.4105 2.46305
47 3UIM ANP 0.03044 0.40621 2.46305
48 4CFU 2WC 0.04244 0.40488 2.46305
49 4N14 WR7 0.03351 0.40044 2.46305
50 4RDH AMP 0.04579 0.40021 2.46305
51 2W68 SIA GAL BGC 0.01935 0.43047 2.5641
52 4USI ATP 0.01573 0.41143 2.5974
53 2I74 MAN MAN MAN MAN 0.01465 0.44575 2.6455
54 5IDB BMA 0.01252 0.43476 2.8169
55 5IDB MAN 0.01252 0.43476 2.8169
56 5HZX 2GE 0.03316 0.4172 2.84091
57 4WNP 3RJ 0.02009 0.42515 2.95567
58 2QS8 MET 0.03419 0.42017 2.95567
59 5A3Y VAL LYS 0.04547 0.41804 2.95567
60 4JDI ANP 0.02225 0.40713 2.95567
61 5DMZ ADP 0.02701 0.40589 2.95567
62 5L77 GUX 0.02776 0.40532 2.95567
63 3FW3 ETS 0.0352 0.4003 2.95567
64 5G1X ADP 0.002045 0.46783 3.1746
65 5H9Q TD2 0.01275 0.44551 3.22581
66 1J71 THR ILE THR SER 0.002796 0.48677 3.44828
67 4BFM ANP 0.005443 0.43598 3.44828
68 3ALN ANP 0.007499 0.42943 3.44828
69 4OAV ACP 0.01696 0.42198 3.44828
70 3C0G 3AM 0.012 0.41687 3.44828
71 3PLS ANP 0.02178 0.41652 3.44828
72 2P4S DIH 0.03105 0.41521 3.44828
73 4IZY 1J2 0.01845 0.41098 3.44828
74 2B8W ALF 5GP 0.01828 0.40318 3.44828
75 3D91 REM 0.0001345 0.40183 3.44828
76 4Y85 499 0.005648 0.44585 3.91566
77 1WKR IVA VAL VAL STA ALA STA 0.00002409 0.53612 3.94089
78 2GSU AMP 0.01067 0.42862 3.94089
79 4Y0X ADP 0.02361 0.41802 3.94089
80 5DA3 58V 0.0351 0.41586 3.94089
81 4L8F MTX 0.04326 0.41508 3.94089
82 2F57 23D 0.03453 0.40952 3.94089
83 4GA6 AMP 0.02729 0.40855 3.94089
84 3DAK ANP 0.03945 0.40652 3.94089
85 2Z7R STU 0.00307 0.44421 4.4335
86 3QVI K95 0.009174 0.44294 4.4335
87 2VN9 GVD 0.01469 0.44032 4.4335
88 4BHN BH9 0.008793 0.42618 4.4335
89 5UOX 8GY 0.006543 0.42602 4.4335
90 5KJW 53C 0.04834 0.41807 4.4335
91 3DRW AMP 0.03383 0.41673 4.4335
92 4QTB 38Z 0.005405 0.416 4.4335
93 2OO0 PLP 0.04112 0.40258 4.4335
94 5N53 8NB 0.02185 0.43583 4.61538
95 1QRP HH0 0.00002027 0.52541 4.92611
96 3ZKN WZV 0.0006516 0.52021 4.92611
97 3ZKI WZV 0.0002474 0.50839 4.92611
98 3ZLQ 6T9 0.0005344 0.48329 4.92611
99 4CKU P2F 0.0001775 0.46154 4.92611
100 1VG0 GER 0.04292 0.40778 4.92611
101 4OWK NGA 0.0435 0.4064 5.07246
102 4JNJ BTN 0.04607 0.40303 5.21739
103 3OYW TDG 0.03077 0.4267 5.22388
104 1GZW GAL BGC 0.01583 0.40972 5.22388
105 1P0Z FLC 0.01697 0.44123 5.34351
106 3FV3 IVA VAL VAL STA ALA STA 0.0000541 0.50304 5.41872
107 1IZE IVA VAL VAL STA ALA STA 0.0003409 0.48017 5.41872
108 3M2W L8I 0.00948 0.44219 5.41872
109 4F9C 0SX 0.03674 0.40506 5.41872
110 4X7Q 3YR 0.00339 0.45296 5.91133
111 1BXO PP7 0.0003341 0.45097 5.91133
112 5TE1 7A2 0.0352 0.41947 5.91133
113 1XJD STU 0.01627 0.41652 5.91133
114 2XG5 EC5 0.04383 0.41517 5.91133
115 2XG5 EC2 0.04383 0.41517 5.91133
116 5HVJ ANP 0.04452 0.41451 5.91133
117 4OH4 ANP 0.02428 0.41106 5.91133
118 4L9I 8PR 0.03477 0.40628 5.91133
119 3E2M E2M 0.01701 0.4021 5.94595
120 1LYB IVA VAL VAL STA ALA STA 0.00003347 0.5078 6.18557
121 4FG8 ATP 0.01007 0.4234 6.34921
122 5LI9 ACP 0.008132 0.431 6.40394
123 2BJU IH4 0.004055 0.4212 6.40394
124 2PZI AXX 0.03671 0.41138 6.40394
125 3GGF GVD 0.03988 0.40628 6.40394
126 5LPZ ADP 0.03075 0.40599 6.40394
127 4UX9 ANP 0.007066 0.43065 6.89655
128 2Z9I GLY ALA THR VAL 0.03896 0.41608 6.89655
129 1U59 STU 0.02004 0.41517 6.89655
130 1QKQ MAN 0.005415 0.42719 7.04225
131 3EMY IVA VAL VAL STA ALA STA 0.00008215 0.52646 7.38916
132 1UNH IXM 0.02012 0.42512 7.38916
133 5W3X ACO 0.04014 0.42186 7.5
134 2OKL BB2 0.03736 0.4018 7.56757
135 5B19 TLA 0.02755 0.42535 7.88177
136 4K7O EKZ 0.00813 0.46379 8.86699
137 4GID 0GH 0.0001326 0.42268 8.86699
138 3O9L LPN 0.002241 0.40413 9.03614
139 3CY2 MB9 0.01084 0.41606 9.35961
140 3HQP OXL 0.02909 0.41054 9.35961
141 5HCT 61P 0.0003104 0.51933 9.85222
142 4ER2 IVA VAL VAL STA ALA STA 0.0004544 0.43298 9.85222
143 4FL3 ANP 0.01235 0.41629 10.3448
144 3OCP CMP 0.02929 0.4201 10.7914
145 1NJJ GET 0.009993 0.4555 11.33
146 1FQ5 0GM 0.00003204 0.50858 11.8227
147 5JZJ AN2 0.003291 0.45754 13.3005
148 4ITH RCM 0.02903 0.40165 13.3005
149 4BJ8 BTN 0.03883 0.40385 13.4921
150 4ZL4 4PK 0.00006645 0.50326 13.7931
151 2WMC MGP 0.02428 0.43145 14.0449
152 2QZX IVA VAL VAL STA ALA STA 0.0001085 0.50657 14.2857
153 2VOH CIT 0.01716 0.43026 14.6497
154 1BW9 PPY 0.04433 0.4039 14.7783
155 1SLT NDG GAL 0.02417 0.41077 14.9254
156 5AIG VPR 0.04836 0.41182 15.2
157 1ZAP A70 0.00008597 0.48712 16.2562
158 2B9J ADP 0.01746 0.42134 16.7488
159 2B9F ADP 0.01706 0.4186 16.7488
160 2B9I ADP 0.01939 0.41588 16.7488
161 3WSJ MK1 0.00000000001642 0.74655 17.2414
162 5L8L ADP 0.03094 0.41882 19.6581
163 5LVP ATP 0.009534 0.44206 33.3333
164 1BAI 0Q4 0.0000000000008731 0.82288 38.7097
165 3SM2 478 0.0000000001241 0.67382 39.3939
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