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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
pH (ITC)
Substrate or Competitor
Compound Mol. Wt.
Chemical Structure
Pathways
Source Organism
Number of Compounds
Monomer List in csv
Het List in SDF
Compound
FDA Drugs
Important Compounds
Chemical Structure
Name
SMILES
Number of Data
/
Targets
Special tools
3D Structure Series
Find My Compound's Targets
Find Compounds for My Targets
Do Virtual Screening
SCOP
Citation
Author
Journal/Citation
Institution
PubMed
PubChem BioAssay
US Patent
WIPO Patent
Special Data Sets
Coronavirus Data
D3R
Host Guest Systems
Prot-Lig Validation Sets
Other Databases
PDB
85%
100%
Seq ID
UniProtKB/Swiss-Prot
UniProtKB/TrEMBL
PubMed
Download
All Compounds & Data
Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
Enter Data
Deposition
Contribute data
Sent Comments
List of Compound Names by the Number of Data
Number of Binding Data
per Compound
Number of Compounds
1
506666
2
264975
3
96782
4
61242
5
22715
6
21785
7
7449
8
8922
9
4037
10
3220
11
1751
12
3328
13
985
14
1063
15
914
16
610
17
447
18
538
19
287
20
336
21
215
22
200
23
177
24
234
25
117
26
89
27
91
28
81
29
86
30
76
31
55
32
71
33
62
34
57
35
43
36
46
37
52
38
45
39
36
40
44
41
32
42
25
43
17
44
26
45
30
46
36
47
21
48
30
49
12
50
18
51
9
52
28
53
17
54
15
55
15
56
17
57
10
58
15
59
10
60
11
61
11
62
10
63
8
64
14
65
16
66
9
67
16
68
7
69
11
70
8
71
11
72
5
73
6
74
8
75
4
76
11
77
4
78
7
79
6
80
8
81
6
82
5
83
7
84
13
85
5
86
2
87
7
88
5
89
7
90
6
91
1
92
6
93
5
94
3
95
2
96
6
97
5
98
2
99
5
100
7
101
1
102
6
103
2
104
3
105
2
106
2
107
2
108
4
109
1
110
4
111
2
112
4
113
2
114
2
115
3
116
4
117
4
118
3
119
1
120
1
121
4
122
2
123
3
124
3
125
2
127
2
128
1
129
2
130
2
132
2
133
2
134
4
135
1
136
2
137
1
138
1
139
2
140
3
141
1
143
1
144
4
145
2
146
1
147
1
148
3
149
1
150
2
151
1
153
2
154
2
155
2
156
2
159
1
160
1
161
1
163
1
164
2
165
1
168
2
170
2
171
1
173
2
174
3
176
3
178
1
179
1
183
2
184
1
186
4
188
1
189
1
190
2
191
3
192
1
193
1
196
1
198
1
199
1
200
2
203
1
205
1
206
2
207
1
208
1
209
2
210
1
216
1
220
1
224
1
226
1
227
1
230
1
232
1
237
1
238
1
241
1
243
1
248
1
252
2
253
1
259
2
261
1
270
1
274
1
276
1
277
2
285
2
291
1
303
2
304
1
313
1
318
1
323
1
325
2
328
1
333
2
335
1
337
1
339
1
341
1
353
2
360
1
361
1
365
1
389
1
393
1
398
1
401
1
413
1
433
1
442
3
444
1
445
2
446
2
447
2
448
3
451
1
453
1
454
2
455
1
457
1
458
1
460
1
463
1
465
2
467
2
473
1
477
1
478
1
482
1
484
1
499
1
504
1
505
1
506
1
517
1
525
2
543
1
549
1
551
1
554
1
591
1
606
1
663
1
691
1
708
1
796
1
804
1
821
1
825
1
833
1
842
1
847
1
854
1
855
1
861
1
873
1
879
1
883
2
887
1
913
1
914
1
925
1
926
1
938
1
947
1
1010
1
1027
1
1050
1
1052
1
1081
1
1082
1
1102
1
1115
1
1130
1
1133
1
1206
1
1262
1
1543
1
1639
1
1903
1
2029
1