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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
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Citation
Author
Journal/Citation
Institution
PubMed
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Special Data Sets
D3R
Host Guest Systems
Prot-Lig Validation Sets
Other Databases
PDB
85%
100%
Seq ID
UniProtKB/Swiss-Prot
UniProtKB/TrEMBL
PubMed
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All Compounds & Data
Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
Enter Data
Deposition
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Compound Name:
Compounds Sorted by Binding Data per Compound
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
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38
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42
43
44
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46
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48
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51
52
53
54
55
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57
58
59
60
61
62
63
64
65
66
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72
73
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76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
109
110
111
112
113
114
118
119
120
121
122
123
124
125
126
127
128
130
131
134
136
137
138
139
140
141
146
147
148
150
152
153
154
156
157
158
159
160
161
162
163
164
165
166
168
169
171
172
173
179
185
186
188
190
194
195
199
205
207
208
212
219
221
222
223
224
225
226
233
241
243
255
261
277
285
291
293
303
305
307
324
326
330
333
335
336
337
341
357
360
366
386
389
411
442
443
444
445
446
447
448
450
453
454
456
458
459
460
461
463
465
467
469
482
496
505
511
515
516
526
529
539
555
581
773
790
804
821
824
831
837
839
847
849
853
855
868
871
880
913
922
923
931
938
960
965
989
995
997
1013
1027
1054
1096
1125
1196
1353
1429
1598
Compounds Sorted Alphabetically
Compound Name
(alphabetical)
Enz. Inhib. Data
ITC Data
Binding Targets
Alternate Compound Names
Ki
IC50
Kd
EC50
K
off
K
on
Other
BDBM11
0
1
2
0
0
0
0
0
Breakpoint cluster region protein /Tyrosine-protein kinase ABL
Tyrosine-protein kinase ABL2
beta-cyclodextrin
betadex