Receptor
PDB id Resolution Class Description Source Keywords
2XP7 2 Å EC: 5.2.1.8 DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION HOMO SAPIENS ISOMERASE PROLINE DIRECTED KINASE CELL CYCLE ONCOGENIC TRANSFORMATION
Ref.: DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHI STRUCTURE-GUIDED FRAGMENT EVOLUTION. BIOORG.MED.CHEM.LETT. V. 20 6483 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
12P A:1165;
Invalid;
none;
submit data
546.646 C24 H50 O13 C(COC...
4F8 A:1164;
Valid;
none;
Kd = 1.7 uM
232.192 C11 H8 N2 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ITK 1.45 Å EC: 5.2.1.8 HUMAN PIN1 BOUND TO D-PEPTIDE HOMO SAPIENS PIN1 ISOMERASE WW DOMAIN ISOMERASE-ISOMERASE INHIBITOR CO
Ref.: STRUCTURAL BASIS FOR HIGH-AFFINITY PEPTIDE INHIBITI HUMAN PIN1. ACS CHEM.BIOL. V. 2 320 2007
Members (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 2ITK Ki = 20.4 nM ACE PHE D11 YCP NAL GLN NH2 n/a n/a
2 2XPB ic50 = 2 uM 4GE C19 H16 Cl N3 O3 CN(Cc1cccc....
3 3KAG ic50 = 6.6 uM 4D7 C16 H15 N3 O4 Cc1c(cco1)....
4 3KAI ic50 = 3.9 uM 4FI C24 H21 N3 O3 Cn1c(cc(n1....
5 2Q5A Ki = 507 nM ACE PHE TPO YCP NAL GLN NH2 n/a n/a
6 2XPA ic50 = 4.1 uM 4G5 C14 H14 N4 O4 CN(CC(=O)N....
7 3WH0 - O4B C12 H24 O6 C1COCCOCCO....
8 2XP3 - B21 C12 H10 O4 COc1ccccc1....
9 3ODK ic50 = 720 uM ODK C9 H7 N3 O2 c1ccnc(c1)....
10 3TDB - 3TB C24 H38 N7 O7 P [H]/N=C(N)....
11 3KAD ic50 = 7.5 uM 4C0 C19 H19 N3 O3 c1ccc(cc1)....
12 2XP4 ic50 = 180 uM G14 C10 H8 N2 O2 c1ccc(cc1)....
13 3KAB ic50 = 630 uM 4BL C10 H9 N O2 Cc1ccc2cc(....
14 3OOB Kd = 21.6 uM KDH C22 H18 O11 c1c(cc(c(c....
15 2XP5 ic50 = 360 uM 4FF C11 H10 N2 O2 Cc1c(nc([n....
16 2XP7 Kd = 1.7 uM 4F8 C11 H8 N2 O4 c1ccc(cc1)....
17 3TCZ - R2Z C16 H29 N6 O7 P [H]/N=C(N)....
18 3KAH ic50 = 0.26 uM 4DH C21 H19 N5 O3 Cn1c(cc(n1....
19 2XP6 ic50 = 20 uM 4G2 C11 H9 Cl N2 O2 Cc1c(nc([n....
20 2XP8 ic50 = 15 uM 4FY C15 H15 N3 O4 c1ccc(cc1)....
21 3KAF ic50 = 0.83 uM 4D9 C19 H15 N3 O3 S c1ccc2c(c1....
22 5UY9 - GLN ALA SER TPO PRO ARG NIT n/a n/a
23 3NTP ic50 = 12 uM RZD C20 H29 N4 O6 P CC(=O)N[C@....
24 2XP9 - 4G8 C20 H17 N3 O5 c1ccc(cc1)....
25 3KCE - 4BY C10 H9 N O2 Cc1ccc2c(c....
26 3TC5 - 3T5 C22 H30 F O8 P C[C@@H]1C[....
27 1F8A Kd = 10 uM TYR SEP PRO THR SEP PRO SER n/a n/a
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2ITK Ki = 20.4 nM ACE PHE D11 YCP NAL GLN NH2 n/a n/a
2 2XPB ic50 = 2 uM 4GE C19 H16 Cl N3 O3 CN(Cc1cccc....
3 3KAG ic50 = 6.6 uM 4D7 C16 H15 N3 O4 Cc1c(cco1)....
4 3KAI ic50 = 3.9 uM 4FI C24 H21 N3 O3 Cn1c(cc(n1....
5 2Q5A Ki = 507 nM ACE PHE TPO YCP NAL GLN NH2 n/a n/a
6 2XPA ic50 = 4.1 uM 4G5 C14 H14 N4 O4 CN(CC(=O)N....
7 3WH0 - O4B C12 H24 O6 C1COCCOCCO....
8 2XP3 - B21 C12 H10 O4 COc1ccccc1....
9 3ODK ic50 = 720 uM ODK C9 H7 N3 O2 c1ccnc(c1)....
10 3TDB - 3TB C24 H38 N7 O7 P [H]/N=C(N)....
11 3KAD ic50 = 7.5 uM 4C0 C19 H19 N3 O3 c1ccc(cc1)....
12 2XP4 ic50 = 180 uM G14 C10 H8 N2 O2 c1ccc(cc1)....
13 3KAB ic50 = 630 uM 4BL C10 H9 N O2 Cc1ccc2cc(....
14 3OOB Kd = 21.6 uM KDH C22 H18 O11 c1c(cc(c(c....
15 2XP5 ic50 = 360 uM 4FF C11 H10 N2 O2 Cc1c(nc([n....
16 2XP7 Kd = 1.7 uM 4F8 C11 H8 N2 O4 c1ccc(cc1)....
17 3TCZ - R2Z C16 H29 N6 O7 P [H]/N=C(N)....
18 3KAH ic50 = 0.26 uM 4DH C21 H19 N5 O3 Cn1c(cc(n1....
19 2XP6 ic50 = 20 uM 4G2 C11 H9 Cl N2 O2 Cc1c(nc([n....
20 2XP8 ic50 = 15 uM 4FY C15 H15 N3 O4 c1ccc(cc1)....
21 3KAF ic50 = 0.83 uM 4D9 C19 H15 N3 O3 S c1ccc2c(c1....
22 5UY9 - GLN ALA SER TPO PRO ARG NIT n/a n/a
23 3NTP ic50 = 12 uM RZD C20 H29 N4 O6 P CC(=O)N[C@....
24 2XP9 - 4G8 C20 H17 N3 O5 c1ccc(cc1)....
25 3KCE - 4BY C10 H9 N O2 Cc1ccc2c(c....
26 3TC5 - 3T5 C22 H30 F O8 P C[C@@H]1C[....
27 1F8A Kd = 10 uM TYR SEP PRO THR SEP PRO SER n/a n/a
28 3I6C Ki = 12 uM GIA C20 H16 F N O3 c1ccc2cc(c....
29 4TYO Ki = 0.08 uM 39X C21 H16 F N3 O3 c1ccc2cc(c....
30 3IKG - J8Z C19 H18 N O5 P S Cc1cccc(c1....
31 3KAC ic50 = 740 uM 4BX C10 H10 N2 O2 c1ccc2c(c1....
32 3JYJ Ki = 1.8 uM JZI C22 H19 N O3 c1ccc(cc1)....
33 3IKD - J9Z C18 H16 N O5 P S c1ccc(cc1)....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2ITK Ki = 20.4 nM ACE PHE D11 YCP NAL GLN NH2 n/a n/a
2 2XPB ic50 = 2 uM 4GE C19 H16 Cl N3 O3 CN(Cc1cccc....
3 3KAG ic50 = 6.6 uM 4D7 C16 H15 N3 O4 Cc1c(cco1)....
4 3KAI ic50 = 3.9 uM 4FI C24 H21 N3 O3 Cn1c(cc(n1....
5 2Q5A Ki = 507 nM ACE PHE TPO YCP NAL GLN NH2 n/a n/a
6 2XPA ic50 = 4.1 uM 4G5 C14 H14 N4 O4 CN(CC(=O)N....
7 3WH0 - O4B C12 H24 O6 C1COCCOCCO....
8 2XP3 - B21 C12 H10 O4 COc1ccccc1....
9 3ODK ic50 = 720 uM ODK C9 H7 N3 O2 c1ccnc(c1)....
10 3TDB - 3TB C24 H38 N7 O7 P [H]/N=C(N)....
11 3KAD ic50 = 7.5 uM 4C0 C19 H19 N3 O3 c1ccc(cc1)....
12 2XP4 ic50 = 180 uM G14 C10 H8 N2 O2 c1ccc(cc1)....
13 3KAB ic50 = 630 uM 4BL C10 H9 N O2 Cc1ccc2cc(....
14 3OOB Kd = 21.6 uM KDH C22 H18 O11 c1c(cc(c(c....
15 2XP5 ic50 = 360 uM 4FF C11 H10 N2 O2 Cc1c(nc([n....
16 2XP7 Kd = 1.7 uM 4F8 C11 H8 N2 O4 c1ccc(cc1)....
17 3TCZ - R2Z C16 H29 N6 O7 P [H]/N=C(N)....
18 3KAH ic50 = 0.26 uM 4DH C21 H19 N5 O3 Cn1c(cc(n1....
19 2XP6 ic50 = 20 uM 4G2 C11 H9 Cl N2 O2 Cc1c(nc([n....
20 2XP8 ic50 = 15 uM 4FY C15 H15 N3 O4 c1ccc(cc1)....
21 3KAF ic50 = 0.83 uM 4D9 C19 H15 N3 O3 S c1ccc2c(c1....
22 5UY9 - GLN ALA SER TPO PRO ARG NIT n/a n/a
23 3NTP ic50 = 12 uM RZD C20 H29 N4 O6 P CC(=O)N[C@....
24 2XP9 - 4G8 C20 H17 N3 O5 c1ccc(cc1)....
25 3KCE - 4BY C10 H9 N O2 Cc1ccc2c(c....
26 3TC5 - 3T5 C22 H30 F O8 P C[C@@H]1C[....
27 1F8A Kd = 10 uM TYR SEP PRO THR SEP PRO SER n/a n/a
28 3I6C Ki = 12 uM GIA C20 H16 F N O3 c1ccc2cc(c....
29 4TYO Ki = 0.08 uM 39X C21 H16 F N3 O3 c1ccc2cc(c....
30 3IKG - J8Z C19 H18 N O5 P S Cc1cccc(c1....
31 3KAC ic50 = 740 uM 4BX C10 H10 N2 O2 c1ccc2c(c1....
32 3JYJ Ki = 1.8 uM JZI C22 H19 N O3 c1ccc(cc1)....
33 3IKD - J9Z C18 H16 N O5 P S c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4F8; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 4F8 1 1
2 4FY 0.596491 0.6
3 4FF 0.595745 0.842105
4 4G5 0.578947 0.631579
5 4G8 0.52381 0.666667
6 G14 0.44 0.810811
Similar Ligands (3D)
Ligand no: 1; Ligand: 4F8; Similar ligands found: 279
No: Ligand Similarity coefficient
1 DNQ 0.9346
2 0SY 0.9333
3 5P3 0.9316
4 AVX 0.9279
5 4G2 0.9276
6 IK1 0.9251
7 DXK 0.9243
8 ZRK 0.9222
9 ZRL 0.9215
10 UAY 0.9200
11 2D2 0.9199
12 P4L 0.9193
13 8HH 0.9187
14 6TJ 0.9184
15 78Y 0.9176
16 3D8 0.9164
17 LJ3 0.9161
18 KWB 0.9160
19 RKV 0.9145
20 L3L 0.9132
21 NU3 0.9128
22 F40 0.9118
23 9JT 0.9113
24 4GU 0.9109
25 CNI 0.9101
26 BQ5 0.9080
27 CMG 0.9074
28 TR4 0.9060
29 NE2 0.9059
30 IDD 0.9047
31 BZE 0.9045
32 MUK 0.9044
33 P9I 0.9043
34 WL3 0.9043
35 BBY 0.9039
36 CFK 0.9039
37 MBP 0.9036
38 V2Z 0.9033
39 H35 0.9033
40 7L4 0.9030
41 MR6 0.9030
42 H32 0.9029
43 5F8 0.9027
44 A6W 0.9025
45 M3E 0.9025
46 AKD 0.9017
47 X6W 0.9014
48 3F4 0.8997
49 MR4 0.8992
50 6J3 0.8991
51 RGK 0.8989
52 SZ5 0.8983
53 5E4 0.8980
54 B4L 0.8976
55 5FL 0.8976
56 57D 0.8974
57 DFL 0.8971
58 553 0.8966
59 VT3 0.8960
60 Q4G 0.8955
61 AVA 0.8954
62 1FL 0.8950
63 IQQ 0.8949
64 25F 0.8942
65 HA6 0.8942
66 5WT 0.8941
67 3Y7 0.8933
68 AJD 0.8933
69 47V 0.8933
70 MR5 0.8932
71 FER 0.8932
72 9CE 0.8925
73 UN4 0.8920
74 0LO 0.8919
75 CJZ 0.8916
76 JSX 0.8914
77 L5D 0.8913
78 MMJ 0.8911
79 NW1 0.8910
80 NIY 0.8909
81 SXX 0.8907
82 ZHA 0.8905
83 2LT 0.8905
84 S1D 0.8901
85 B21 0.8901
86 WLH 0.8900
87 VBC 0.8898
88 BZC 0.8890
89 BDI 0.8885
90 MXD 0.8884
91 B23 0.8880
92 78P 0.8878
93 M3W 0.8869
94 TLF 0.8869
95 FHI 0.8866
96 LR2 0.8864
97 AH9 0.8863
98 5E1 0.8863
99 3WJ 0.8862
100 PCQ 0.8860
101 WUB 0.8859
102 U19 0.8858
103 4L2 0.8855
104 AOY 0.8854
105 5NN 0.8848
106 697 0.8844
107 2GD 0.8843
108 ID8 0.8843
109 U13 0.8843
110 B4O 0.8842
111 2QV 0.8841
112 XCG 0.8837
113 4GP 0.8834
114 5B2 0.8834
115 AGI 0.8832
116 MUR 0.8830
117 20D 0.8827
118 4K2 0.8825
119 NKI 0.8824
120 1V1 0.8818
121 QME 0.8817
122 3GX 0.8817
123 HFT 0.8815
124 ZME 0.8813
125 C4E 0.8810
126 LU2 0.8810
127 28B 0.8803
128 NE1 0.8801
129 A73 0.8798
130 FYR 0.8797
131 6NZ 0.8796
132 FF2 0.8793
133 AUV 0.8793
134 6ZW 0.8788
135 QR2 0.8785
136 X48 0.8783
137 XIF XYP 0.8782
138 XYP XIF 0.8782
139 CHQ 0.8777
140 3JC 0.8775
141 AYS 0.8774
142 8M5 0.8767
143 F2W 0.8767
144 BP7 0.8766
145 3DE 0.8765
146 KLV 0.8765
147 6DQ 0.8761
148 5WM 0.8761
149 A5H 0.8759
150 38E 0.8758
151 TMG 0.8753
152 6QT 0.8752
153 833 0.8751
154 BGU 0.8750
155 8UY 0.8750
156 OCZ 0.8745
157 S60 0.8745
158 AH3 0.8741
159 Q2S 0.8738
160 2GQ 0.8738
161 5E5 0.8734
162 3Q0 0.8733
163 X11 0.8730
164 JF8 0.8729
165 AH6 0.8726
166 CWE 0.8723
167 B2T 0.8722
168 6PB 0.8721
169 ITE 0.8720
170 IMK 0.8719
171 PIQ 0.8718
172 1SF 0.8717
173 FY8 0.8716
174 8G6 0.8715
175 ELH 0.8715
176 0DF 0.8714
177 08C 0.8713
178 7EH 0.8711
179 91F 0.8710
180 YEX 0.8709
181 AJ4 0.8709
182 DX7 0.8709
183 F18 0.8708
184 F5C 0.8708
185 H2W 0.8708
186 IKY 0.8707
187 9KQ 0.8707
188 X0W 0.8705
189 WVV 0.8704
190 ZAR 0.8703
191 JTA 0.8702
192 28A 0.8702
193 JO8 0.8701
194 G6P 0.8701
195 7VF 0.8698
196 JNW 0.8698
197 H4B 0.8694
198 HRM 0.8694
199 DT7 0.8692
200 7ZL 0.8692
201 UN3 0.8691
202 6H2 0.8687
203 E9L 0.8687
204 9F8 0.8685
205 2WU 0.8685
206 5F5 0.8683
207 H2B 0.8682
208 W8L 0.8682
209 53X 0.8681
210 MIL 0.8679
211 M1Z 0.8678
212 DFV 0.8678
213 0K7 0.8678
214 XYP XYP 0.8674
215 YE6 0.8672
216 CDJ 0.8672
217 1ER 0.8672
218 U4J 0.8670
219 HRX 0.8670
220 ZYQ 0.8667
221 S98 0.8667
222 DDC 0.8665
223 1Q4 0.8662
224 XYP XDN 0.8654
225 0OK 0.8653
226 7I2 0.8652
227 VM1 0.8651
228 FZM 0.8650
229 1V3 0.8650
230 5DE 0.8650
231 1ZC 0.8649
232 15Q 0.8647
233 XIL 0.8646
234 ZIP 0.8645
235 GAT 0.8644
236 97K 0.8642
237 ZEA 0.8641
238 NAR 0.8638
239 2LX 0.8636
240 2QU 0.8634
241 5V7 0.8633
242 GNV 0.8632
243 IIH 0.8624
244 3C5 0.8623
245 LJ1 0.8620
246 XDN XYP 0.8616
247 JP2 0.8616
248 A63 0.8613
249 W29 0.8611
250 AB3 0.8610
251 6GP 0.8610
252 CC6 0.8603
253 6BK 0.8601
254 1V4 0.8599
255 SSY 0.8593
256 K48 0.8593
257 26C 0.8590
258 PP1 0.8579
259 7M5 0.8577
260 KMP 0.8576
261 92O 0.8574
262 7M2 0.8574
263 WCU 0.8572
264 O9Q 0.8571
265 1HP 0.8569
266 3WL 0.8567
267 36I 0.8559
268 GZ2 0.8556
269 5E2 0.8554
270 FBC 0.8551
271 YE7 0.8550
272 BG6 0.8545
273 NTF 0.8540
274 X8E 0.8539
275 7A9 0.8539
276 4CN 0.8538
277 KF5 0.8529
278 O9T 0.8528
279 2J1 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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