Receptor
PDB id Resolution Class Description Source Keywords
1O4G 1.55 Å EC: 2.7.1.112 CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH DPI59. HOMO SAPIENS SH2 DOMAIN FRAGMENT APPROACH SIGNALING PROTEIN
Ref.: REQUIREMENTS FOR SPECIFIC BINDING OF LOW AFFINITY INHIBITOR FRAGMENTS TO THE SH2 DOMAIN OF (PP60)SRC ARE IDENTICAL TO THOSE FOR HIGH AFFINITY BINDING OF FULL LENGTH INHIBITORS. J.MED.CHEM. V. 46 5184 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
I59 A:300;
 Valid;
 none;
 ic50 > 5 mM
238.176 C11 H11 O4 P c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O44 1.7 Å EC: 2.7.1.112 CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU85052 HOMO SAPIENS SH2 DOMAIN FRAGMENT APPROACH SIGNALING PROTEIN
Ref.: REQUIREMENTS FOR SPECIFIC BINDING OF LOW AFFINITY INHIBITOR FRAGMENTS TO THE SH2 DOMAIN OF (PP60)SRC ARE IDENTICAL TO THOSE FOR HIGH AFFINITY BINDING OF FULL LENGTH INHIBITORS. J.MED.CHEM. V. 46 5184 2003
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
2 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
3 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
4 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
5 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
6 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
7 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
8 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
9 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
10 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
11 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
12 1SHA - PTR VAL PRO MET LEU n/a n/a
13 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
14 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
15 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
16 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
17 1A1A - ACE PTH GLU DIP n/a n/a
18 1SHB - PTR LEU ARG VAL ALA n/a n/a
19 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
20 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
21 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
22 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
23 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
24 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
25 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
26 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
27 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
28 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
29 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
30 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
31 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
32 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
33 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
34 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
35 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
36 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
2 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
3 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
4 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
5 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
6 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
7 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
8 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
9 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
10 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
11 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
12 1SHA - PTR VAL PRO MET LEU n/a n/a
13 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
14 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
15 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
16 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
17 1A1A - ACE PTH GLU DIP n/a n/a
18 1SHB - PTR LEU ARG VAL ALA n/a n/a
19 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
20 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
21 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
22 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
23 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
24 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
25 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
26 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
27 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
28 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
29 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
30 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
31 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
32 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
33 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
34 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
35 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
36 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
37 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
38 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
39 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
40 1CWE - ACE GLN PM3 GLU GLU ILE PRO n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3C7I Ka = 440000 M^-1 TVN C21 H32 N5 O9 P CC(C)[C@@H....
2 3S8O Ka = 6960000 M^-1 ACE PTR 02K ASN NH2 n/a n/a
3 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
4 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
5 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
6 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
7 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
8 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
9 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
10 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
11 1JYQ Kd = 2 nM MAZ PTR PTM ASN n/a n/a
12 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
13 1BHF Kd = 42 uM ACE 1PA GLU GLU ILE n/a n/a
14 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: I59; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 I59 1 1
2 MF1 0.430769 0.604651
Similar Ligands (3D)
Ligand no: 1; Ligand: I59; Similar ligands found: 272
No: Ligand Similarity coefficient
1 M3Q 0.9674
2 QMS 0.9598
3 790 0.9474
4 IOS 0.9439
5 ZON 0.9352
6 KED 0.9325
7 VYM 0.9315
8 9UL 0.9301
9 9F8 0.9296
10 ALN 0.9277
11 NLA 0.9266
12 6DP 0.9243
13 T6Z 0.9232
14 GRX 0.9231
15 CSN 0.9230
16 8GK 0.9226
17 IOP 0.9220
18 IAC 0.9218
19 2GQ 0.9215
20 TRP 0.9214
21 PLP 0.9213
22 5JT 0.9197
23 EXL 0.9171
24 92P 0.9165
25 TSR 0.9161
26 6J9 0.9157
27 9BF 0.9151
28 4ME 0.9150
29 MAJ 0.9136
30 30G 0.9135
31 NVU 0.9134
32 CX4 0.9130
33 M5H 0.9130
34 C9E 0.9129
35 4OG 0.9119
36 DTR 0.9113
37 TWB 0.9112
38 MQB 0.9111
39 LP8 0.9109
40 KYA 0.9108
41 C2Y 0.9106
42 GTV 0.9105
43 NPA 0.9105
44 YO5 0.9105
45 2LY 0.9103
46 78U 0.9092
47 BG6 0.9078
48 YKG 0.9078
49 5WN 0.9070
50 FXH 0.9068
51 G6P 0.9065
52 XFE 0.9054
53 IBM 0.9048
54 Q5M 0.9047
55 NIY 0.9046
56 NAG 0.9045
57 1QP 0.9040
58 2O6 0.9040
59 7SX 0.9037
60 2KU 0.9031
61 M02 0.9024
62 SRO 0.9022
63 54X 0.9019
64 67Y 0.9018
65 XEN 0.9017
66 ZIQ 0.9016
67 2LB 0.9015
68 4Z9 0.9004
69 KF5 0.9004
70 CC5 0.9003
71 61M 0.9003
72 TQU 0.8994
73 L8J 0.8991
74 BK9 0.8987
75 TSS 0.8983
76 49O 0.8983
77 SKF 0.8982
78 5OF 0.8980
79 092 0.8978
80 PMP 0.8978
81 3IL 0.8977
82 5NS 0.8976
83 22L 0.8975
84 57O 0.8974
85 EXR 0.8972
86 7MX 0.8972
87 TXW 0.8971
88 P9T 0.8970
89 JR2 0.8961
90 LL1 0.8959
91 ITW 0.8958
92 GC2 0.8955
93 28S 0.8951
94 5V7 0.8949
95 B4O 0.8948
96 MP5 0.8941
97 61O 0.8933
98 L21 0.8932
99 ARP 0.8924
100 BZM 0.8923
101 NPL 0.8918
102 5WU 0.8917
103 F95 0.8915
104 M6Z 0.8914
105 7ZC 0.8909
106 G1P 0.8904
107 9KH 0.8895
108 8XL 0.8894
109 0LH 0.8891
110 EXD 0.8889
111 CTE 0.8889
112 W8G 0.8889
113 IPD 0.8888
114 MHK 0.8886
115 3EB 0.8885
116 0FR 0.8884
117 2UD 0.8881
118 APS 0.8881
119 MEX 0.8880
120 LIP 0.8876
121 MNP 0.8875
122 091 0.8875
123 0F9 0.8875
124 LTN 0.8866
125 FUJ 0.8865
126 3Y7 0.8865
127 4KL 0.8865
128 B23 0.8859
129 2SX 0.8856
130 67X 0.8853
131 RVE 0.8851
132 BB4 0.8850
133 AOJ 0.8849
134 ZYW 0.8848
135 SBK 0.8846
136 AKD 0.8845
137 DTE 0.8844
138 FWD 0.8840
139 JP2 0.8835
140 2C2 0.8834
141 EV2 0.8827
142 49N 0.8812
143 DXK 0.8810
144 M5N 0.8810
145 ZYV 0.8808
146 R8Y 0.8805
147 3SU 0.8802
148 ET0 0.8801
149 H7S 0.8797
150 OSB 0.8796
151 LZ2 0.8795
152 AC2 0.8794
153 96Z 0.8794
154 NBG 0.8794
155 F5C 0.8792
156 JV4 0.8791
157 P0P 0.8790
158 A29 0.8789
159 B2Y 0.8788
160 I4D 0.8786
161 5WY 0.8786
162 7CT 0.8784
163 3LJ 0.8780
164 PXP 0.8779
165 TR7 0.8779
166 DDU 0.8778
167 AMR 0.8777
168 SLY 0.8777
169 5AD 0.8776
170 CWD 0.8770
171 BPY 0.8769
172 DHY 0.8766
173 BIO 0.8761
174 NQH 0.8758
175 39Z 0.8755
176 MUR 0.8749
177 6VD 0.8748
178 B41 0.8744
179 KFN 0.8743
180 AVR 0.8740
181 BPS 0.8738
182 F52 0.8737
183 BGP 0.8734
184 I2E 0.8733
185 HBI 0.8730
186 PLR 0.8728
187 L07 0.8727
188 FNA 0.8721
189 SAF 0.8716
190 8DA 0.8713
191 EV3 0.8711
192 MIL 0.8706
193 2K8 0.8702
194 TOM 0.8699
195 657 0.8696
196 STT 0.8694
197 A1Y 0.8694
198 MYI 0.8693
199 4R1 0.8690
200 BWD 0.8687
201 THM 0.8687
202 JYT 0.8685
203 8XQ 0.8685
204 2DL 0.8684
205 II4 0.8683
206 QPR 0.8682
207 YTX 0.8682
208 C0W 0.8676
209 2ZQ 0.8676
210 TRF 0.8675
211 ALE 0.8674
212 ZZZ 0.8669
213 ZSP 0.8668
214 5RN 0.8667
215 NCV 0.8667
216 8U3 0.8662
217 AM1 0.8657
218 3IB 0.8655
219 CUT 0.8655
220 H4B 0.8654
221 EY7 0.8649
222 6HX 0.8649
223 7AP 0.8648
224 0OL 0.8647
225 3C4 0.8646
226 5NE 0.8641
227 IWD 0.8641
228 3D8 0.8640
229 GN6 0.8640
230 3L1 0.8635
231 GP1 0.8635
232 60Q 0.8634
233 OBP 0.8632
234 S0G 0.8630
235 GL1 0.8630
236 H2B 0.8628
237 PW1 0.8627
238 QZ8 0.8627
239 5FL 0.8615
240 XG1 0.8609
241 EYA 0.8609
242 JY2 0.8609
243 2FY 0.8607
244 977 0.8603
245 3RI 0.8603
246 25O 0.8602
247 2D3 0.8602
248 N3W 0.8602
249 QUB 0.8598
250 HA6 0.8597
251 3AK 0.8593
252 JXZ 0.8592
253 VKE 0.8589
254 HSX 0.8588
255 EYM 0.8585
256 MUX 0.8584
257 BY5 0.8581
258 ZEA 0.8580
259 S0I 0.8574
260 GLP 0.8568
261 4A1 0.8568
262 JYW 0.8567
263 S8D 0.8567
264 5WS 0.8567
265 SYR 0.8561
266 HPT 0.8558
267 9E3 0.8546
268 B86 0.8542
269 B21 0.8538
270 KDM 0.8531
271 D87 0.8526
272 MD6 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O44; Ligand: 852; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1o44.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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