Unnamed: 0
int64 0
38.6k
| ChEBI
int64 99
742k
| Names
stringlengths 1
732
⌀ | Count
int64 1
151k
| Role
stringclasses 6
values | Mass
float64 0
6.98k
⌀ | logP
float64 -41.67
36.8
⌀ | HBD
float64 0
100
⌀ | HBA
float64 0
119
⌀ | TPSA
float64 0
877
⌀ | RotBonds
float64 0
169
⌀ | SMILES
stringlengths 1
1.21k
⌀ | TFIDF
float64 0
667k
| Class
stringlengths 9
5.4k
⌀ | idf
float64 4.43
17.5
⌀ | logS
stringlengths 1
9
⌀ | technique
stringclasses 5
values | H_bond_donors
float64 0
29
⌀ | H_bond_acceptors
float64 0
52
⌀ | rotatable_bonds
float64 0
114
⌀ | protein_family
stringclasses 5
values | ChemicalType
stringclasses 3
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0
| 670
|
1-phenylethylamine
| 3
|
Solvent/Reagent
| 121.17968
| 1.48
| 1
| 1
| 26.02
| 1
|
CC(N)c1ccccc1
| 35.414
|
['50048', '32877', '50994', '32952', '50047', '35352', '50860', '33285', '51143', '33582', '50860', '33302', '33675', '33582', '33675', '33579', '33675', '33579', '23367', '33579', '23367', '24431', '23367', '24431', '24431']
| 11.804566
|
0.523
|
CE
| 1
| 1
| 1
|
kinase
|
solvent
|
1
| 920
|
2,4-dinitrotoluene
| 2
|
Ligand
| 182.1335
| 2.09
| 0
| 4
| 86.28
| 2
|
Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
| 23.2
|
['23822', '25566', '27024', '35716', '22712', '35715', '72695', '33836', '51143', '50860', '25367', '33659', '33598', '33302', '33582', '36357', '33655', '33832', '33597', '33675', '23367', '33595', '72695', '33579', '24431', '25367', '50860', '23367', '36357', '33582', '24431', '23367', '33675', '24431', '33579', '23367', '24431']
| 11.599772
|
3.11
|
CE
| 0
| 4
| 2
|
kinase
|
ligand
|
2
| 1,046
|
2-Chlorophenylhydrazine hydrochloride
| 1
|
Buffer
| 179.04
| 1.24
| 2
| 2
| 38.05
| 1
|
Cl.NNc1ccccc1Cl
| 16.112
|
['50860', '33582', '33675', '33579', '23367', '24431']
| 16.112004
|
0.868
|
CE
| 2
| 2
| 1
|
ion_channels
|
ligand
|
3
| 1,224
|
2-nitrofluorene
| 1
|
Ligand
| 211.2161
| 3.91
| 0
| 2
| 43.14
| 1
|
[O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1
| 12.132
|
['51132', '51129', '35716', '35715', '72695', '51143', '50860', '25367', '33302', '33582', '36357', '33675', '23367', '33579', '24431', '23367', '24431']
| 12.132323
|
5.25
|
CE
| 0
| 2
| 1
|
kinase
|
ligand
|
4
| 1,391
|
3,4-methylenedioxymethamphetamine
| 1
|
Ligand
| 193.24234
| 1.9
| 1
| 3
| 30.49
| 3
|
CNC(C)Cc1ccc2OCOc2c1
| 10.047
|
['35338', '38298', '32952', '27171', '38104', '50047', '33672', '38166', '24532', '36963', '35352', '50860', '33636', '5686', '24532', '33671', '33285', '33832', '36962', '25806', '33285', '51143', '33582', '33595', '5686', '33832', '33635', '50860', '72695', '33304', '50860', '33302', '33675', '25367', '33595', '72695', '33582', '33582', '33675', '33579', '36357', '25367', '50860', '33675', '33579', '23367', '36357', '33582', '33579', '23367', '24431', '33675', '23367', '24431', '33579', '24431', '23367', '24431']
| 10.047057
|
1.4
|
CE
| 1
| 3
| 3
|
kinase
|
ligand
|
5
| 1,457
|
3-Aminopropanesulfonate
| 1
|
Buffer/Salt
| 139.175
| -2.26
| 2
| 3
| 80.39
| 3
|
NCCCS(O)(=O)=O
| 13.761
|
['33551', '33552', '33261', '64709', '33424', '36962', '26835', '50860', '33241', '26835', '33285', '33304', '33582', '37577', '33304', '50860', '33675', '36357', '33675', '33582', '33579', '23367', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 13.760629
|
-0.162
|
CE
| 2
| 3
| 3
|
kinase
|
buffer
|
6
| 2,038
|
5-azacytidine
| 1
|
Potential Ligand
| 244.20484
| -2.11
| 4
| 9
| 143.72
| 2
|
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
| 8.964
|
['48009', '60783', '21731', '26588', '35352', '63161', '63299', '38102', '33285', '51143', '63299', '78616', '38101', '25693', '50893', '50860', '33302', '78616', '36963', '24532', '35352', '33670', '38101', '33833', '33582', '33675', '36963', '36962', '25806', '33285', '5686', '33832', '51143', '33661', '24532', '35352', '33659', '33675', '33579', '36962', '25806', '33285', '33304', '50860', '33595', '72695', '33302', '5686', '33832', '51143', '33655', '33579', '23367', '33285', '33304', '50860', '33675', '33582', '25367', '33595', '72695', '33302', '23367', '24431', '50860', '33675', '33582', '33579', '36357', '25367', '24431', '33582', '33579', '33675', '23367', '36357', '33675', '23367', '33579', '24431', '33579', '24431', '23367', '23367', '24431', '24431']
| 8.96415
|
1.4
|
CE
| 4
| 9
| 2
|
kinase
|
buffer
|
7
| 2,082
|
5-hydroxyxanthotoxin
| 1
|
Ligand
| 232.1889
| 1.57
| 1
| 5
| 72.81
| 1
|
COc1c2occc2c(O)c2ccc(=O)oc12
| 15.626
|
['26369', '24128', '39432', '26979', '38104', '36688', '38166', '51959', '24532', '36963', '33671', '24532', '51958', '33285', '5686', '33832', '36962', '25806', '5686', '33635', '33285', '33832', '50860', '33595', '72695', '33304', '33595', '50860', '72695', '33582', '25367', '33675', '25367', '33582', '50860', '33675', '36357', '33579', '36357', '33675', '33582', '33579', '23367', '23367', '33579', '33675', '24431', '24431', '23367', '33579', '24431', '23367', '24431']
| 15.626496
|
3.11
|
CE
| 1
| 5
| 1
|
kinase
|
ligand
|
8
| 2,427
|
Acid amide
| 1
|
Solvent/Reagent
| 43.025
| -0.2904
| 1
| 1
| 29.1
| 0
|
[*]NC([*])=O
| 11.472
|
['50860', '33582', '33675', '33579', '23367', '24431']
| 11.472433
|
-
|
CE
| 1
| 1
| 0
|
kinase
|
solvent
|
9
| 2,453
|
acyclovir
| 1
|
Ligand
| 225.2046
| -1.49
| 3
| 7
| 119.05
| 4
|
Nc1nc2n(COCCO)cnc2c(=O)[nH]1
| 8.407
|
['25810', '20702', '26401', '22527', '35875', '26401', '27171', '38101', '33833', '35875', '33672', '38166', '24532', '35352', '33659', '27171', '38101', '33833', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '33655', '33672', '38166', '35352', '33659', '33595', '33285', '5686', '33832', '33635', '50860', '72695', '33302', '33636', '24532', '33671', '51143', '33655', '25367', '50860', '33595', '72695', '33582', '33675', '33285', '5686', '33832', '33635', '33302', '36357', '33582', '25367', '50860', '33675', '33579', '33595', '72695', '23367', '33675', '36357', '33582', '33579', '25367', '50860', '24431', '33579', '23367', '33675', '36357', '33582', '23367', '24431', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 8.406967
|
2.14
|
CE
| 3
| 7
| 4
|
kinase
|
buffer
|
10
| 2,504
|
aflatoxin B1
| 6
|
Ligand
| 312.27358
| 2.27
| 0
| 6
| 74.97
| 1
|
[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12
| 54.426
|
['22271', '35618', '76224', '48210', '25698', '33659', '17087', '38164', '38104', '36963', '33655', '33832', '36586', '38166', '24532', '36963', '36962', '25806', '33595', '72695', '36587', '24532', '33671', '33285', '5686', '33832', '36962', '25806', '33304', '25367', '50860', '72695', '33285', '5686', '33832', '33635', '50860', '33595', '72695', '33304', '33675', '36357', '33582', '25367', '50860', '33595', '72695', '33582', '25367', '33675', '33579', '23367', '36357', '33582', '25367', '50860', '33675', '36357', '33579', '23367', '24431', '33675', '36357', '33582', '33579', '23367', '24431', '33579', '23367', '33675', '24431', '23367', '24431', '33579', '24431', '23367', '24431']
| 9.070921
|
3.81
|
CE
| 0
| 6
| 1
|
kinase
|
ligand
|
11
| 2,511
|
agarose
| 100
|
Solvent/Reagent
| null | null | null | null | null | null | null | 521.616
|
['18154', '33694', '167559', '16646', '33839', '50860', '78616', '36357', '33582', '36963', '23367', '33675', '36962', '25806', '24431', '33579', '33285', '33304', '23367', '50860', '33675', '24431', '33582', '33579', '33675', '23367', '33579', '24431', '23367', '24431']
| 5.216161
| null |
CE
| null | null | null |
kinase
|
solvent
|
12
| 2,533
|
alachlor
| 2
|
Ligand
| 269.767
| 3.09
| 0
| 2
| 29.54
| 6
|
CCc1cccc(CC)c1N(COC)C(=O)CCl
| 22.307
|
['36683', '29347', '62733', '17792', '23117', '37622', '32988', '33659', '33285', '37578', '24471', '36963', '35352', '33256', '51143', '33655', '33832', '50860', '24471', '37577', '33675', '36962', '25806', '33285', '51143', '32988', '33302', '33595', '72695', '33582', '33675', '36357', '33579', '33285', '33304', '50860', '33302', '51143', '25367', '33675', '33579', '23367', '50860', '33582', '33302', '36357', '33579', '23367', '24431', '33582', '33675', '23367', '24431', '33675', '33579', '24431', '33579', '23367', '23367', '24431', '24431']
| 11.15354
|
2.97
|
CE
| 0
| 2
| 6
|
kinase
|
ligand
|
13
| 2,555
|
aldicarb
| 1
|
Ligand
| 190.263
| 1.1
| 1
| 4
| 50.69
| 3
|
[H]C(=NOC(=O)NC)C(C)(C)SC
| 10.955
|
['23003', '33308', '36586', '35701', '36587', '36963', '72695', '36962', '25806', '50860', '25367', '33285', '33304', '33582', '36357', '50860', '33675', '33675', '23367', '33582', '33579', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 10.955106
|
1.17
|
CE
| 1
| 4
| 3
|
kinase
|
ligand
|
14
| 2,571
|
aliphatic alcohol
| 23
|
Solvent/Reagent
| 17.007
| -0.557
| 1
| 1
| 20.23
| 0
|
O*
| 228.887
|
['30879', '33822', '24651', '50860', '25806', '33608', '37577', '33582', '33304', '33674', '36357', '33675', '33675', '33579', '23367', '33579', '23367', '24431', '23367', '24431', '24431']
| 9.951588
|
-
|
CE
| 1
| 1
| 0
|
kinase
|
solvent
|
15
| 2,586
|
Alkylamide
| 1
|
Solvent/Reagent
| 44.033
| -0.3856
| 1
| 1
| 43.09
| 0
|
NC([*])=O
| 11.965
|
['50860', '33582', '33675', '33579', '23367', '24431']
| 11.964909
|
-
|
CE
| 1
| 1
| 0
|
kinase
|
solvent
|
16
| 2,618
|
amantadine
| 4
|
Ligand
| 151.2487
| 2.42
| 1
| 1
| 26.02
| 0
|
NC12CC3CC(CC(C3)C1)C2
| 36.651
|
['17062', '51339', '32877', '35294', '50994', '32952', '33598', '35295', '50047', '33597', '33832', '33635', '35352', '50860', '33595', '72695', '33285', '51143', '33582', '25367', '50860', '50860', '33302', '33675', '36357', '33582', '33582', '33675', '33579', '23367', '33675', '33579', '23367', '24431', '33579', '23367', '24431', '23367', '24431', '24431']
| 9.162747
|
1.62
|
CE
| 1
| 1
| 0
|
kinase
|
ligand
|
17
| 2,619
|
amantadine hydrochloride
| 1
|
Buffer
| 187.70936
| 2.42
| 1
| 0
| 27.64
| 0
|
[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2
| 11.785
|
['36807', '36094', '23114', '51069', '33958', '23117', '24868', '24866', '37578', '24471', '37577', '24471', '33675', '36357', '33675', '33579', '23367', '33579', '24431', '23367', '24431']
| 11.784566
|
1.62
|
CE
| 1
| 0
| 0
|
ion_channels
|
ligand
|
18
| 2,631
|
amentoflavone
| 19
|
Ligand
| 538.4579
| 4.72
| 6
| 10
| 181.8
| 3
|
Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(=O)c4c(O)cc(O)cc4o3)c2o1
| 221.303
|
['50128', '24698', '36820', '72720', '24043', '33822', '33595', '72544', '38443', '26004', '47916', '192499', '24651', '50860', '25367', '50860', '25806', '22727', '33659', '72544', '47916', '33608', '37577', '33582', '36357', '33582', '33304', '38104', '38166', '33655', '33832', '50860', '25806', '72544', '33674', '36357', '33675', '23367', '33675', '24532', '36963', '33671', '33595', '72695', '33582', '33304', '50860', '25806', '33579', '23367', '24431', '33579', '33285', '5686', '33832', '36962', '25806', '33635', '25367', '50860', '33675', '33582', '33304', '23367', '24431', '23367', '50860', '33595', '72695', '33285', '33304', '36357', '33582', '33579', '33675', '24431', '24431', '33582', '25367', '50860', '33675', '23367', '33579', '33675', '36357', '33582', '33579', '24431', '23367', '33579', '23367', '33675', '24431', '23367', '24431', '33579', '24431', '23367', '24431']
| 11.647534
|
5.75
|
CE
| 6
| 10
| 3
|
proteases
|
ligand
|
19
| 2,634
|
amidine
| 4
|
Solvent/Reagent
| null | null | null | null | null | null | null | 40.648
|
['51143', '33302', '33675', '33579', '23367', '24431']
| 10.162013
| null |
CE
| null | null | null |
kinase
|
solvent
|
20
| 2,636
|
amifostine
| 2
|
Ligand
| 214.22404
| -1.86
| 4
| 4
| 95.58
| 7
|
NCCCNCCSP(O)(O)=O
| 20.866
|
['23666', '37512', '88061', '25703', '37511', '37734', '25716', '50047', '26020', '26079', '25710', '35701', '26835', '35352', '50860', '26079', '36359', '26082', '33285', '36963', '33304', '33285', '51143', '33582', '36359', '33241', '36360', '33302', '50860', '36962', '25806', '33675', '50860', '33302', '33675', '33241', '36360', '37577', '26082', '33582', '33285', '33304', '33579', '33582', '33675', '33579', '37577', '26082', '36357', '33302', '50860', '23367', '33675', '33579', '23367', '36357', '33302', '33582', '24431', '33579', '23367', '24431', '33675', '23367', '24431', '33579', '24431', '23367', '24431']
| 10.433112
|
-0.571
|
CE
| 4
| 4
| 7
|
kinase
|
buffer
|
21
| 2,637
|
amikacin
| 13
|
Potential Ligand
| 585.60272
| -2.21
| 13
| 17
| 331.94
| 10
|
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
| 105.617
|
['22390', '47779', '37622', '22479', '35436', '60979', '24400', '63299', '36963', '35352', '33256', '23451', '24278', '63161', '78616', '36962', '25806', '33285', '51143', '32988', '26191', '35313', '63299', '36963', '33285', '33304', '50860', '33302', '51143', '33822', '24400', '78616', '36962', '25806', '50860', '33675', '33582', '33302', '24651', '63161', '36963', '33285', '33304', '33582', '33579', '33675', '25806', '33608', '37577', '63299', '36962', '25806', '50860', '33675', '23367', '33579', '33304', '33674', '36357', '78616', '33285', '33304', '33582', '33579', '24431', '23367', '33675', '36963', '50860', '33675', '23367', '24431', '33579', '36962', '25806', '33582', '33579', '24431', '23367', '33285', '33304', '33675', '23367', '24431', '50860', '33675', '33579', '24431', '33582', '33579', '23367', '33675', '23367', '24431', '33579', '24431', '23367', '24431']
| 8.124352
|
0.5
|
CE
| 13
| 17
| 10
|
proteases
|
buffer
|
22
| 2,663
|
amiodarone
| 1
|
Potential Ligand
| 645.3116
| 7.11
| 0
| 4
| 42.68
| 11
|
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
| 8.382
|
['38830', '37142', '76224', '50996', '35259', '17792', '24860', '17087', '50047', '38104', '38166', '33285', '37578', '24471', '36586', '35352', '50860', '24532', '36963', '33671', '50860', '24471', '37577', '33675', '36587', '33285', '51143', '33582', '33285', '5686', '33832', '36962', '25806', '33635', '33582', '33675', '36357', '33579', '72695', '50860', '33302', '50860', '33595', '72695', '33285', '33304', '33675', '33579', '23367', '25367', '33582', '33582', '25367', '50860', '33675', '33579', '23367', '24431', '36357', '33675', '36357', '33582', '33579', '23367', '24431', '33579', '23367', '33675', '24431', '23367', '24431', '33579', '24431', '23367', '24431']
| 8.382269
|
7.77
|
CE
| 0
| 4
| 11
|
proteases
|
ligand
|
23
| 2,666
|
amitriptyline
| 1
|
Ligand
| 277.40336
| 4.91
| 0
| 1
| 3.24
| 3
|
CN(C)CCC=C1c2ccccc2CCc2ccccc12
| 8.742
|
['32876', '51959', '50996', '32952', '51958', '50047', '33832', '33635', '35352', '50860', '72695', '33595', '33285', '51143', '33582', '50860', '25367', '50860', '33302', '33675', '33582', '36357', '33582', '33675', '33579', '23367', '33675', '33579', '23367', '24431', '33579', '23367', '24431', '23367', '24431', '24431']
| 8.74201
|
4.53
|
CE
| 0
| 1
| 3
|
kinase
|
ligand
|
24
| 2,668
|
amlodipine
| 14
|
Ligand
| 408.876
| 3.33
| 2
| 7
| 99.88
| 8
|
CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC
| 205.729
|
['50075', '83403', '23990', '25248', '50994', '26421', '23132', '33308', '50047', '25693', '38101', '22712', '36683', '36586', '35701', '35352', '50860', '24532', '33670', '35352', '33836', '17792', '23117', '36587', '36963', '33285', '51143', '33582', '33285', '5686', '33832', '33661', '51143', '33659', '33598', '37578', '24471', '72695', '36962', '25806', '50860', '33302', '33675', '50860', '33595', '72695', '33302', '33655', '33832', '33597', '24471', '37577', '33675', '25367', '33285', '33304', '33582', '33579', '33582', '25367', '50860', '33675', '33595', '72695', '36357', '33579', '23367', '33675', '36357', '33582', '33579', '25367', '50860', '23367', '24431', '33579', '23367', '33675', '36357', '33582', '24431', '23367', '24431', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 14.694938
|
3.28
|
CE
| 2
| 7
| 8
|
kinase
|
ligand
|
25
| 2,669
|
amlodipine benzenesulfonate
| 1
|
Ligand
| 567.051
| 3.33
| 3
| 9
| 154.25
| 9
|
OS(=O)(=O)c1ccccc1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC
| 8.781
|
['64382', '24868', '33261', '24866', '36962', '26835', '37577', '33285', '33304', '36357', '50860', '33675', '23367', '33582', '33579', '24431', '33675', '23367', '33579', '24431', '23367', '24431']
| 8.781026
|
3.28
|
CE
| 3
| 9
| 9
|
proteases
|
ligand
|
26
| 2,676
|
amoxicillin
| 2
|
Ligand
| 365.404
| -1.8
| 4
| 6
| 132.96
| 4
|
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O
| 15.182
|
['17334', '88187', '25865', '17334', '35992', '33575', '25865', '27933', '27171', '38101', '38106', '36586', '35605', '64709', '35992', '33575', '35627', '25558', '33672', '38166', '24532', '35352', '33261', '36587', '36963', '24833', '50860', '27933', '27171', '38101', '38106', '36586', '35605', '64709', '24995', '24531', '38101', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '36962', '26835', '72695', '25806', '24651', '33582', '35627', '25558', '33672', '38166', '35352', '33261', '36587', '36963', '24833', '50860', '23443', '38101', '37622', '24532', '35352', '33595', '33285', '5686', '33832', '33635', '50860', '72695', '33302', '33304', '25367', '25806', '33608', '37577', '33675', '24995', '24531', '33636', '33671', '51143', '36962', '26835', '24651', '33582', '32988', '24532', '35352', '36963', '33256', '33285', '5686', '33832', '51143', '25367', '50860', '33595', '72695', '33582', '33675', '36357', '33304', '33674', '33579', '23443', '38101', '37622', '33635', '33302', '25806', '33608', '37577', '51143', '33285', '5686', '33832', '36962', '25806', '32988', '50860', '33595', '72695', '33302', '36357', '33582', '25367', '33675', '33579', '23367', '24532', '35352', '36963', '33256', '33304', '33674', '33302', '50860', '33595', '72695', '33285', '33304', '51143', '33582', '25367', '33675', '23367', '36357', '33579', '24431', '5686', '33832', '36962', '25806', '32988', '33675', '33582', '25367', '50860', '33302', '36357', '33579', '24431', '23367', '33595', '72695', '33285', '33304', '51143', '33579', '33675', '36357', '33582', '23367', '24431', '25367', '50860', '33302', '23367', '33579', '33675', '24431', '36357', '33582', '24431', '23367', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 7.590819
|
1.99
|
CE
| 4
| 6
| 4
|
kinase
|
buffer
|
27
| 2,679
|
amphetamine
| 17
|
Solvent/Reagent
| 135.207
| null | null | null | null | null | null | 237.03
|
['35338', '60911', '32952', '60004', '50047', '59999', '35352', '50860', '24431', '33285', '51143', '33582', '50860', '33302', '33675', '33582', '33675', '33579', '33675', '33579', '23367', '33579', '23367', '24431', '23367', '24431', '24431']
| 13.942951
| null |
CE
| null | null | null |
kinase
|
solvent
|
28
| 2,682
|
amphotericin B
| 3
|
Potential Ligand
| 924.079
| -1.18
| 12
| 17
| 319.61
| 3
|
[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
| 38.979
|
['25105', '26177', '87113', '25106', '33822', '86478', '26188', '63944', '24651', '50860', '33285', '36963', '25000', '51026', '25806', '33608', '37577', '33582', '50860', '36962', '25806', '33308', '38104', '35701', '33595', '33304', '33674', '36357', '33675', '33582', '33285', '33304', '36586', '35701', '24532', '36963', '25367', '33675', '33579', '23367', '50860', '33675', '36587', '36963', '33285', '5686', '33832', '36962', '25806', '36357', '33579', '23367', '24431', '33582', '33579', '72695', '36962', '25806', '50860', '33595', '33285', '33304', '23367', '24431', '33675', '23367', '50860', '25367', '33285', '33304', '33582', '24431', '33579', '24431', '33582', '36357', '50860', '33675', '23367', '33675', '33582', '33579', '24431', '33579', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 12.992949
|
2.74
|
CE
| 12
| 17
| 3
|
proteases
|
ligand
|
29
| 2,696
|
Anacardic acid
| 2
|
Potential Ligand
| 348.52
| 8.05
| 2
| 2
| 57.53
| 15
|
CCCCCCCCCCCCCCCc1cccc(O)c1C(O)=O
| 22.794
|
['24676', '35868', '33853', '22723', '25384', '24669', '33659', '33822', '22712', '33859', '33575', '33655', '33832', '24651', '50860', '33836', '33575', '33659', '36586', '35605', '64709', '33595', '72695', '25806', '33608', '37577', '33582', '33659', '33598', '36586', '35605', '64709', '33655', '33832', '36587', '36963', '24833', '50860', '25367', '50860', '33304', '33674', '36357', '33675', '33655', '33832', '33597', '36587', '36963', '24833', '33595', '72695', '36962', '25806', '24651', '33582', '36357', '33582', '33675', '33579', '23367', '33595', '72695', '36962', '25806', '24651', '25367', '50860', '33285', '33304', '33608', '37577', '23367', '33675', '33579', '24431', '25367', '50860', '33285', '33304', '25806', '33608', '37577', '36357', '33582', '33674', '24431', '33579', '23367', '36357', '33582', '50860', '33675', '33304', '33674', '23367', '24431', '33675', '33582', '33579', '24431', '33579', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 11.396859
|
6.61
|
CE
| 2
| 2
| 15
|
kinase
|
ligand
|
30
| 2,786
|
Apotransferrin
| 2
|
Solvent/Reagent
| null | null | null | null | null | null | null | 22.145
|
['13850', '38560', '36080', '33695', '33694', '33839', '50860', '36357', '33582', '23367', '33675', '24431', '33579', '23367', '24431']
| 11.07262
| null |
CE
| null | null | null |
kinase
|
solvent
|
31
| 2,862
|
Arylamide
| 1
|
Solvent/Reagent
| 120.129
| 1.7678
| 1
| 1
| 29.1
| 1
|
[*]C(=O)Nc1ccccc1
| 11.567
|
['50860', '33582', '33675', '33579', '23367', '24431']
| 11.567381
|
-
|
CE
| 1
| 1
| 1
|
kinase
|
solvent
|
32
| 2,904
|
atenolol
| 4
|
Ligand
| 266.3361
| 0.299
| 3
| 4
| 84.58
| 8
|
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
| 69.993
|
['23981', '29347', '35533', '22478', '37622', '30879', '50047', '36963', '35352', '33256', '33822', '35352', '50860', '36962', '25806', '33285', '51143', '32988', '24651', '50860', '33285', '51143', '33582', '33304', '33302', '25806', '33608', '37577', '33582', '50860', '33302', '33675', '33304', '33674', '36357', '33675', '33582', '33579', '33675', '33579', '23367', '33579', '23367', '24431', '23367', '24431', '24431']
| 17.498299
|
0.779
|
CE
| 3
| 4
| 8
|
kinase
|
ligand
|
33
| 2,950
|
azelastine
| 1
|
Ligand
| 381.898
| 3.88
| 0
| 4
| 38.13
| 3
|
CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
| 0
|
['38768', '50996', '83403', '27171', '38101', '50047', '23132', '33672', '38166', '24532', '35352', '50860', '22712', '36683', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '33582', '33836', '17792', '23117', '33595', '33285', '5686', '33832', '33635', '50860', '72695', '33302', '33675', '33659', '33598', '37578', '24471', '25367', '50860', '33595', '72695', '33582', '33675', '33579', '33655', '33832', '33597', '24471', '37577', '36357', '33582', '25367', '50860', '33675', '33579', '23367', '33595', '72695', '23367', '33675', '36357', '33582', '33579', '24431', '25367', '50860', '24431', '33579', '23367', '33675', '36357', '33582', '23367', '24431', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| null |
3.7
|
CE
| 0
| 4
| 3
|
kinase
|
ligand
|
34
| 2,979
|
baicalein
| 10
|
Ligand
| 270.24
| 3.16
| 3
| 5
| 90.9
| 1
|
Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
| 130.977
|
['27116', '24698', '24043', '33822', '47916', '192499', '24651', '50860', '72544', '47916', '25806', '33608', '37577', '33582', '50860', '25806', '72544', '33304', '33674', '36357', '33675', '33582', '33304', '50860', '25806', '33675', '33579', '23367', '33675', '33582', '33304', '33579', '23367', '24431', '33579', '33675', '23367', '24431', '23367', '33579', '24431', '24431', '23367', '24431']
| 13.097696
|
3.76
|
CE
| 3
| 5
| 1
|
kinase
|
ligand
|
35
| 2,981
|
baicalin
| 6
|
Ligand
| 446.364
| 0.797
| 6
| 10
| 187.12
| 4
|
O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
| 100.831
|
['24302', '50018', '38686', '63367', '35314', '63436', '24043', '24400', '24698', '63299', '24400', '63299', '47916', '192499', '63161', '24043', '33822', '78616', '63161', '78616', '72544', '47916', '63299', '192499', '24651', '50860', '36963', '63299', '36963', '50860', '25806', '72544', '78616', '47916', '33608', '37577', '33582', '36962', '78616', '36962', '25806', '33582', '33304', '50860', '36963', '72544', '33674', '36357', '33675', '33285', '36963', '33285', '33304', '33675', '33582', '36962', '25806', '50860', '33579', '23367', '36962', '25806', '50860', '33675', '33579', '33285', '33304', '33582', '23367', '24431', '33285', '33304', '33582', '33579', '23367', '50860', '33675', '24431', '50860', '33675', '23367', '24431', '33582', '33579', '33582', '33579', '24431', '33675', '23367', '33675', '23367', '33579', '24431', '33579', '24431', '23367', '23367', '24431', '24431']
| 16.805151
|
4.14
|
CE
| 6
| 10
| 4
|
kinase
|
ligand
|
36
| 3,020
|
benzalkonium chloride
| 3
|
Buffer
| 170.659
| -1.2687
| 0
| 0
| 0
| 2
|
[Cl-].C[N+](C)([*])Cc1ccccc1
| 29.001
|
['35273', '36094', '46850', '26469', '23114', '51069', '35276', '35352', '33958', '23117', '24868', '51143', '33285', '24866', '37578', '24471', '33302', '50860', '37577', '24471', '33675', '33675', '33582', '36357', '33579', '33579', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 9.66688
|
-
|
CE
| 0
| 0
| 2
|
ion_channels
|
buffer
|
37
| 3,077
|
betamethasone
| 4
|
Ligand
| 392.4611
| 1.9
| 3
| 5
| 94.83
| 2
|
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
| 37.116
|
['24261', '36885', '35344', '35342', '50830', '35346', '77166', '139590', '139592', '36699', '35789', '35350', '36838', '35341', '37143', '36841', '20156', '47909', '139588', '15734', '26878', '26764', '50858', '17087', '35341', '33822', '35350', '51958', '18059', '17792', '24062', '47788', '51689', '52396', '30879', '35341', '36586', '51958', '18059', '24651', '50860', '33822', '33832', '33635', '33285', '37578', '24471', '3992', '35789', '51721', '78840', '52395', '51958', '18059', '36587', '36963', '33832', '33635', '50860', '25806', '33608', '37577', '33582', '24651', '72695', '33595', '24471', '33675', '17087', '35341', '33832', '33635', '50860', '72695', '36962', '25806', '33595', '33582', '33304', '33674', '36357', '33675', '33608', '37577', '25367', '33579', '36586', '51958', '18059', '72695', '33595', '33582', '50860', '25367', '33285', '33304', '33675', '33579', '23367', '33674', '36357', '36587', '36963', '33832', '33635', '50860', '25367', '33675', '33582', '36357', '33579', '23367', '24431', '72695', '36962', '25806', '33595', '33582', '36357', '33579', '33675', '23367', '24431', '50860', '25367', '33285', '33304', '33675', '23367', '33579', '24431', '33582', '36357', '50860', '33579', '24431', '23367', '33675', '33582', '23367', '24431', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 9.279107
|
3.7
|
CE
| 3
| 5
| 2
|
kinase
|
ligand
|
38
| 3,082
|
betaxolol
| 1
|
Ligand
| 307.4278
| 2.89
| 2
| 4
| 50.72
| 11
|
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
| 11.036
|
['35533', '22478', '30879', '50047', '33822', '35352', '50860', '24651', '50860', '33285', '51143', '33582', '25806', '33608', '37577', '33582', '50860', '33302', '33675', '33304', '33674', '36357', '33675', '33582', '33579', '33675', '33579', '23367', '33579', '23367', '24431', '23367', '24431', '24431']
| 11.036049
|
2.93
|
CE
| 2
| 4
| 11
|
kinase
|
ligand
|
39
| 3,086
|
betulin
| 18
|
Potential Ligand
| 442.7168
| 6.94
| 2
| 2
| 40.46
| 2
|
[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]
| 198.635
|
['25872', '23824', '36615', '51958', '26191', '26873', '33832', '33635', '33822', '24913', '72695', '33595', '24651', '50860', '18059', '50860', '25367', '25806', '33608', '37577', '33582', '50860', '33582', '36357', '33304', '33674', '33675', '33582', '33675', '23367', '33579', '33675', '33579', '24431', '23367', '33579', '23367', '24431', '23367', '24431', '24431']
| 11.035269
|
6.94
|
CE
| 2
| 2
| 2
|
kinase
|
ligand
|
40
| 3,087
|
betulinic acid
| 19
|
Potential Ligand
| 456.7003
| 7.28
| 2
| 2
| 57.53
| 2
|
[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O
| 194.638
|
['25872', '35868', '36615', '51958', '25384', '24669', '26873', '33832', '33635', '33575', '33822', '24913', '72695', '33595', '36586', '35605', '64709', '24651', '50860', '18059', '50860', '25367', '36587', '36963', '24833', '25806', '33608', '37577', '33582', '50860', '33582', '36357', '72695', '36962', '25806', '24651', '33304', '33674', '33675', '33582', '33675', '23367', '50860', '25367', '33285', '33304', '25806', '33608', '37577', '33579', '33675', '33579', '24431', '33582', '36357', '50860', '33304', '33674', '23367', '33579', '23367', '33675', '33582', '24431', '23367', '24431', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 10.244121
|
6.68
|
CE
| 2
| 2
| 2
|
kinase
|
ligand
|
41
| 3,098
|
bile acid
| 2
|
Solvent/Reagent
| null | null | null | null | null | null | null | 14.548
|
['24663', '138366', '36248', '33822', '36078', '35350', '25384', '36278', '136889', '24651', '50860', '35341', '33822', '33575', '47891', '36078', '35341', '25806', '33608', '37577', '33582', '51958', '18059', '24651', '50860', '36586', '35605', '64709', '35341', '64709', '51958', '18059', '33304', '33674', '36357', '33675', '33832', '33635', '50860', '25806', '33608', '37577', '33582', '36587', '36963', '24833', '51958', '18059', '50860', '33832', '33635', '33675', '33579', '23367', '72695', '33595', '33582', '33304', '33674', '36357', '36962', '25806', '24651', '33832', '33635', '50860', '33582', '72695', '33595', '33579', '23367', '24431', '25367', '33675', '33285', '33304', '25806', '33608', '37577', '72695', '33595', '33582', '33675', '50860', '25367', '23367', '24431', '36357', '33579', '33304', '33674', '50860', '25367', '33675', '33579', '33582', '36357', '24431', '23367', '33582', '36357', '33579', '23367', '33675', '24431', '33675', '23367', '24431', '33579', '33579', '24431', '23367', '23367', '24431', '24431']
| 7.273996
| null |
CE
| null | null | null |
kinase
|
solvent
|
42
| 3,127
|
bisoprolol
| 1
|
Ligand
| 325.44308
| 2.27
| 2
| 5
| 59.95
| 12
|
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
| 9.859
|
['35681', '32863', '30879', '50995', '32952', '33822', '50047', '24651', '50860', '35352', '25806', '33608', '37577', '33582', '33285', '51143', '33304', '33674', '36357', '33675', '50860', '33302', '33675', '33579', '23367', '33582', '33579', '23367', '24431', '33675', '23367', '24431', '33579', '24431', '23367', '24431']
| 9.858656
|
2.18
|
CE
| 2
| 5
| 12
|
kinase
|
ligand
|
43
| 3,139
|
bleomycin A2
| 2
|
Potential Ligand
| 1,415.55544
| -0.976
| 20
| 31
| 627.07
| 35
|
[H][C@](C)(NC(=O)[C@@]([H])(NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](O)[C@H](C)C(=O)N[C@]([H])(C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCC[S+](C)C)[C@@]([H])(C)O
| 15.884
|
['22907', '23089', '24396', '25903', '16670', '63299', '16670', '37622', '50047', '78616', '37622', '50047', '36963', '35352', '33256', '50860', '36963', '35352', '33256', '50860', '36962', '25806', '33285', '51143', '32988', '33582', '36962', '25806', '33285', '51143', '32988', '33582', '33304', '50860', '33302', '33675', '33285', '33304', '50860', '33302', '51143', '33675', '33582', '33579', '50860', '33675', '33582', '33302', '33579', '23367', '33582', '33579', '33675', '23367', '24431', '33675', '23367', '33579', '24431', '33579', '24431', '23367', '23367', '24431', '24431']
| 7.942031
|
3.54
|
CE
| 20
| 31
| 35
|
proteases
|
ligand
|
44
| 3,176
|
brinzolamide
| 1
|
Ligand
| 383.507
| -0.462
| 2
| 7
| 118.8
| 7
|
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
| 11.447
|
['35358', '46977', '33552', '33256', '33261', '27171', '38101', '38106', '33424', '32988', '36962', '26835', '33672', '38166', '24532', '35352', '33261', '33241', '26835', '51143', '33285', '33304', '33636', '5686', '24532', '33671', '33832', '36962', '37577', '33304', '33302', '50860', '33675', '33595', '33285', '5686', '33832', '33635', '72695', '36357', '33675', '33582', '33579', '25367', '50860', '33595', '72695', '23367', '33579', '33675', '36357', '33582', '25367', '50860', '24431', '23367', '33579', '33675', '36357', '33582', '24431', '23367', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 11.447387
|
2.58
|
CE
| 2
| 7
| 7
|
kinase
|
ligand
|
45
| 3,181
|
bromocriptine
| 3
|
Ligand
| 654.5947
| 4.2
| 3
| 6
| 118.21
| 5
|
[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34
| 27.186
|
['38958', '22315', '35352', '33285', '51143', '50860', '33302', '33582', '33675', '33675', '33579', '33579', '23367', '23367', '24431', '24431']
| 9.061882
|
5.03
|
CE
| 3
| 6
| 5
|
proteases
|
ligand
|
46
| 3,183
|
brompheniramine
| 4
|
Ligand
| 319.239
| 3.88
| 0
| 2
| 16.13
| 5
|
CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
| 50.299
|
['26421', '37141', '25693', '38101', '17792', '22928', '24532', '33670', '35352', '33285', '37578', '24471', '33285', '5686', '33832', '33661', '51143', '50860', '24471', '37577', '33675', '50860', '33595', '72695', '33302', '33582', '33675', '36357', '33579', '33582', '25367', '50860', '33675', '33579', '23367', '33675', '36357', '33582', '33579', '23367', '24431', '33579', '23367', '33675', '24431', '23367', '24431', '33579', '24431', '23367', '24431']
| 12.574675
|
2.78
|
CE
| 0
| 2
| 5
|
kinase
|
ligand
|
47
| 3,215
|
bupivacaine
| 7
|
Ligand
| 288.428
| null | null | null | null | null | null | 57.846
|
['60911', '60004', '59999', '24431']
| 8.263754
| null |
CE
| null | null | null |
kinase
|
ligand
|
48
| 3,216
|
buprenorphine
| 2
|
Ligand
| 467.6401
| 4.57
| 2
| 5
| 62.16
| 4
|
[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2N(CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C
| 16.309
|
['25418', '24921', '22315', '35352', '33285', '51143', '50860', '33302', '33582', '33675', '33675', '33579', '33579', '23367', '23367', '24431', '24431']
| 8.154258
|
4.03
|
CE
| 2
| 5
| 4
|
kinase
|
ligand
|
49
| 3,219
|
bupropion
| 3
|
Ligand
| 239.74086
| 3.37
| 1
| 2
| 29.1
| 3
|
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
| 26.555
|
['50995', '83403', '76224', '50047', '23132', '17087', '35352', '50860', '22712', '36683', '36586', '33285', '51143', '33582', '33836', '17792', '23117', '36587', '36963', '50860', '33302', '33675', '33659', '33598', '33285', '37578', '24471', '72695', '36962', '25806', '33582', '33675', '33579', '33655', '33832', '33597', '50860', '24471', '37577', '25367', '33285', '33304', '33675', '33579', '23367', '33595', '72695', '33582', '36357', '50860', '33579', '23367', '24431', '25367', '50860', '33675', '33582', '23367', '24431', '36357', '33582', '33579', '33675', '24431', '23367', '33675', '33579', '24431', '33579', '23367', '23367', '24431', '24431']
| 8.851745
|
3.33
|
CE
| 1
| 2
| 3
|
kinase
|
ligand
|
50
| 3,223
|
buspirone
| 4
|
Ligand
| 385.504
| 2.58
| 0
| 6
| 69.64
| 6
|
C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O
| 38.972
|
['35624', '39447', '46848', '46845', '48589', '38166', '33599', '38101', '38313', '26144', '50996', '33860', '26151', '36963', '24532', '33671', '33635', '24532', '35352', '25693', '38101', '50047', '33659', '36962', '25806', '33285', '5686', '33832', '33595', '33285', '5686', '33832', '51143', '24532', '33670', '35352', '50860', '33655', '33304', '72695', '25367', '50860', '33595', '72695', '33302', '33285', '5686', '33832', '33661', '51143', '33582', '33675', '36357', '33582', '25367', '50860', '33675', '33595', '72695', '33302', '33579', '23367', '33675', '36357', '33582', '33579', '25367', '50860', '24431', '33579', '23367', '33675', '36357', '33582', '23367', '24431', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 9.74296
|
2.68
|
CE
| 0
| 6
| 6
|
kinase
|
ligand
|
51
| 3,230
|
butachlor
| 1
|
Ligand
| 311.847
| 4.48
| 0
| 2
| 29.54
| 9
|
C1=CC=C(C(=C1CC)N(COCCCC)C(CCl)=O)CC
| 12.254
|
['62733', '36683', '140326', '32988', '33659', '17792', '23117', '37622', '51143', '33655', '33832', '33285', '37578', '24471', '36963', '35352', '33256', '33302', '33595', '72695', '50860', '24471', '37577', '33675', '36962', '25806', '33285', '51143', '32988', '33675', '25367', '50860', '33582', '36357', '33579', '33285', '33304', '33302', '51143', '33579', '36357', '33582', '33675', '23367', '50860', '33302', '23367', '33675', '33579', '24431', '33582', '24431', '33579', '23367', '33675', '23367', '24431', '33579', '24431', '23367', '24431']
| 12.25391
|
4.22
|
CE
| 0
| 2
| 9
|
kinase
|
ligand
|
52
| 3,237
|
butein
| 1
|
Ligand
| 272.2528
| 2.19
| 4
| 5
| 97.99
| 3
|
Oc1ccc(C(=O)\\C=C\\c2ccc(O)c(O)c2)c(O)c1
| 11.844
|
['23086', '26195', '72544', '51689', '76224', '33853', '50860', '25806', '51721', '78840', '17087', '33659', '33822', '33582', '33304', '17087', '50860', '36586', '33655', '33832', '24651', '33675', '36586', '33582', '36587', '36963', '33595', '72695', '25806', '33608', '37577', '33579', '36587', '36963', '33675', '72695', '36962', '25806', '25367', '50860', '33304', '33674', '36357', '23367', '72695', '36962', '25806', '33579', '50860', '25367', '33285', '33304', '36357', '33582', '33675', '24431', '50860', '25367', '33285', '33304', '23367', '33582', '36357', '33675', '33579', '33582', '36357', '50860', '33675', '24431', '23367', '33579', '33675', '23367', '33582', '33579', '24431', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 11.844057
|
3.51
|
CE
| 4
| 5
| 3
|
kinase
|
ligand
|
53
| 3,245
|
butyl acrylate
| 2
|
Solvent/Reagent
| 128.16898
| 2.23
| 0
| 2
| 26.3
| 4
|
CCCCOC(=O)C=C
| 22.213
|
['50424', '51702', '51737', '78840', '33308', '50860', '36586', '35701', '33582', '36587', '36963', '33675', '72695', '36962', '25806', '33579', '50860', '25367', '33285', '33304', '23367', '33582', '36357', '50860', '33675', '24431', '33675', '23367', '33582', '33579', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 11.106381
|
1.64
|
CE
| 0
| 2
| 4
|
kinase
|
solvent
|
54
| 3,254
|
C-Protein
| 1
|
Buffer/Salt
| 100.076
| -1.1742
| 2
| 2
| 58.2
| 2
|
[*]NC(=O)CNC([*])=O
| 10.673
|
['50860', '33582', '33675', '33579', '23367', '24431']
| 10.672839
|
-
|
CE
| 2
| 2
| 2
|
kinase
|
buffer
|
55
| 3,311
|
calcium carbonate
| 1
|
Solvent/Reagent
| 100.087
| -0.308
| 0
| 3
| 63.19
| 0
|
[Ca+2].C(=O)([O-])[O-]
| 8.394
|
['35156', '46721', '64708', '190295', '22985', '36364', '23016', '50860', '167164', '24839', '33299', '24866', '36963', '33582', '46662', '24835', '33674', '37577', '36962', '25806', '33675', '59999', '23367', '33579', '36357', '33285', '33304', '24431', '23367', '50860', '33675', '24431', '33582', '33579', '33675', '23367', '33579', '24431', '23367', '24431']
| 8.394208
|
-0.502
|
CE
| 0
| 3
| 0
|
ion_channels
|
solvent
|
56
| 3,312
|
calcium dichloride
| 8
|
Buffer
| 110.9834
| -3.08
| 0
| 0
| 0
| 0
|
[Cl-].[Cl-].[Ca++]
| 66.139
|
['35156', '36093', '190295', '22985', '36364', '23114', '24839', '167164', '33299', '24866', '33958', '23117', '24835', '46662', '33674', '37577', '24866', '37578', '24471', '23367', '59999', '33579', '36357', '37577', '24471', '33675', '24431', '23367', '36357', '33675', '33579', '24431', '23367', '33579', '24431', '23367', '24431']
| 8.267323
|
-0.0423
|
CE
| 0
| 0
| 0
|
ion_channels
|
buffer
|
57
| 3,360
|
Cannabinol
| 1
|
Potential Ligand
| 310.431
| 7.28
| 1
| 2
| 29.46
| 4
|
CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
| 11.112
|
['39203', '38104', '38166', '24532', '36963', '33671', '33285', '5686', '33832', '36962', '25806', '33635', '50860', '33595', '72695', '33285', '33304', '33582', '25367', '50860', '33675', '33675', '36357', '33582', '33579', '33579', '23367', '33675', '23367', '24431', '33579', '24431', '23367', '24431']
| 11.112261
|
7.35
|
CE
| 1
| 2
| 4
|
kinase
|
ligand
|
58
| 3,362
|
canthaxanthin
| 1
|
Potential Ligand
| 564.83968
| 7.91
| 0
| 2
| 34.14
| 10
|
CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
| 10.954
|
['35310', '27325', '23044', '26935', '26873', '24913', '18059', '50860', '50860', '33582', '33582', '33675', '33675', '33579', '33579', '23367', '23367', '24431', '24431']
| 10.953668
|
8.51
|
CE
| 0
| 2
| 10
|
proteases
|
ligand
|
59
| 3,374
|
capsaicin
| 3
|
Ligand
| 305.4119
| 3.95
| 2
| 3
| 58.56
| 9
|
COc1cc(CNC(=O)CCCC\\C=C\\C(C)C)ccc1O
| 24.452
|
['46931', '29348', '61697', '29347', '18059', '37622', '50860', '36963', '35352', '33256', '33582', '36962', '25806', '33285', '51143', '32988', '33675', '33285', '33304', '50860', '33302', '51143', '33579', '50860', '33675', '33582', '33302', '23367', '33582', '33579', '33675', '24431', '33675', '23367', '33579', '33579', '24431', '23367', '23367', '24431', '24431']
| 8.150808
|
3.23
|
CE
| 2
| 3
| 9
|
kinase
|
ligand
|
60
| 3,379
|
capsular polysaccharide
| 1
|
Solvent/Reagent
| null | null | null | null | null | null | null | 0
|
['18154', '33694', '167559', '16646', '33839', '50860', '78616', '36357', '33582', '36963', '23367', '33675', '36962', '25806', '24431', '33579', '33285', '33304', '23367', '50860', '33675', '24431', '33582', '33579', '33675', '23367', '33579', '24431', '23367', '24431']
| null | null |
CE
| null | null | null |
kinase
|
solvent
|
61
| 3,380
|
captopril
| 4
|
Ligand
| 217.285
| 0.665
| 2
| 3
| 57.61
| 3
|
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
| 34.091
|
['46701', '46766', '47908', '84186', '25384', '46767', '38260', '32988', '29256', '26273', '83811', '33575', '38260', '38101', '25693', '51143', '33261', '83821', '36586', '35605', '64709', '38101', '25693', '24532', '35352', '33670', '33302', '36962', '26835', '36587', '36963', '24833', '50860', '24532', '35352', '33670', '33285', '5686', '33832', '51143', '33661', '33675', '33304', '72695', '36962', '25806', '24651', '33582', '33285', '5686', '33832', '51143', '33661', '50860', '33595', '33302', '33579', '33675', '50860', '25367', '33285', '33304', '25806', '33608', '37577', '33675', '33595', '72695', '33302', '33582', '23367', '33579', '33582', '36357', '50860', '33675', '33304', '33674', '33579', '25367', '24431', '23367', '33675', '23367', '33582', '33579', '36357', '24431', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 8.522668
|
0.777
|
CE
| 2
| 3
| 3
|
kinase
|
ligand
|
62
| 3,387
|
carbamazepine
| 5
|
Ligand
| 236.2686
| 1.4
| 1
| 1
| 46.33
| 0
|
NC(=O)N1c2ccccc2C=Cc2ccccc12
| 40.047
|
['47804', '47857', '26979', '38101', '33256', '36688', '38166', '51959', '24532', '35352', '32988', '33671', '24532', '51958', '33285', '5686', '33832', '51143', '5686', '33635', '33285', '33832', '50860', '33595', '72695', '33302', '33595', '50860', '72695', '33582', '25367', '33675', '25367', '33582', '50860', '33675', '36357', '33579', '36357', '33675', '33582', '33579', '23367', '23367', '33579', '33675', '24431', '24431', '23367', '33579', '24431', '23367', '24431']
| 8.009304
|
3.21
|
CE
| 1
| 1
| 0
|
kinase
|
ligand
|
63
| 3,390
|
carbaryl
| 1
|
Ligand
| 201.22128
| 2.44
| 1
| 2
| 38.33
| 1
|
CNC(=O)Oc1cccc2ccccc12
| 10.284
|
['23003', '25477', '33308', '36785', '33836', '36586', '35701', '35294', '33636', '33659', '33598', '36587', '36963', '33598', '35295', '33595', '33655', '33832', '33597', '72695', '36962', '25806', '33597', '33832', '33635', '25367', '33595', '50860', '25367', '33285', '33304', '33595', '72695', '36357', '33582', '36357', '50860', '33675', '25367', '23367', '33675', '23367', '33582', '33579', '36357', '24431', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 10.283794
|
3.22
|
CE
| 1
| 2
| 1
|
kinase
|
ligand
|
64
| 3,391
|
carbazole
| 6
|
Ligand
| 167.207
| null | null | null | null | null | null | 55.03
|
['36416', '48513', '38180', '35571', '26979', '39205', '33833', '35573', '35552', '36688', '38166', '51959', '38101', '26979', '33659', '24532', '35568', '33245', '33671', '24532', '51958', '35352', '36688', '38166', '51959', '33655', '33832', '33285', '5686', '23367', '50860', '37175', '5686', '33635', '33285', '33832', '51143', '33671', '24532', '51958', '33595', '72695', '24431', '33582', '33692', '33595', '50860', '72695', '33302', '5686', '33635', '33285', '33832', '25367', '33675', '33608', '37577', '25367', '33582', '50860', '33595', '72695', '36357', '33579', '33674', '36357', '33675', '33582', '25367', '50860', '23367', '23367', '33579', '33675', '36357', '33582', '24431', '24431', '23367', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 9.171661
| null |
CE
| null | null | null |
kinase
|
ligand
|
65
| 3,392
|
carbendazim
| 5
|
Ligand
| 191.1867
| 1.37
| 2
| 3
| 67.01
| 1
|
COC(=O)Nc1nc2ccccc2[nH]1
| 51.971
|
['23003', '22715', '87036', '87064', '33308', '27171', '38101', '22715', '87061', '36586', '35701', '33672', '38166', '24532', '35352', '27171', '38101', '23003', '36587', '36963', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '33672', '38166', '35352', '33308', '72695', '36962', '25806', '33595', '33285', '5686', '33832', '33635', '50860', '33302', '33636', '24532', '33671', '51143', '36586', '35701', '50860', '25367', '33285', '33304', '33595', '72695', '33582', '33675', '5686', '33832', '33635', '33302', '36587', '36963', '33582', '36357', '50860', '33675', '25367', '33579', '33595', '72695', '36962', '25806', '33675', '23367', '33582', '33579', '36357', '25367', '50860', '33285', '33304', '33579', '24431', '33675', '23367', '36357', '33582', '50860', '23367', '33579', '24431', '33675', '33582', '24431', '23367', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 10.394154
|
3.64
|
CE
| 2
| 3
| 1
|
kinase
|
ligand
|
66
| 3,393
|
carbenicillin
| 12
|
Ligand
| 378.4007
| 1.59
| 3
| 5
| 124.01
| 5
|
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)c1ccccc1)C(O)=O
| 107.093
|
['17334', '88187', '25865', '17334', '35992', '33575', '25865', '27933', '27171', '38101', '38106', '36586', '35605', '64709', '35992', '33575', '35627', '25558', '33672', '38166', '24532', '35352', '33261', '36587', '36963', '24833', '50860', '27933', '27171', '38101', '38106', '36586', '35605', '64709', '24995', '24531', '38101', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '36962', '26835', '72695', '25806', '24651', '33582', '35627', '25558', '33672', '38166', '35352', '33261', '36587', '36963', '24833', '50860', '23443', '38101', '37622', '24532', '35352', '33595', '33285', '5686', '33832', '33635', '50860', '72695', '33302', '33304', '25367', '25806', '33608', '37577', '33675', '24995', '24531', '33636', '33671', '51143', '36962', '26835', '24651', '33582', '32988', '24532', '35352', '36963', '33256', '33285', '5686', '33832', '51143', '25367', '50860', '33595', '72695', '33582', '33675', '36357', '33304', '33674', '33579', '23443', '38101', '37622', '33635', '33302', '25806', '33608', '37577', '51143', '33285', '5686', '33832', '36962', '25806', '32988', '50860', '33595', '72695', '33302', '36357', '33582', '25367', '33675', '33579', '23367', '24532', '35352', '36963', '33256', '33304', '33674', '33302', '50860', '33595', '72695', '33285', '33304', '51143', '33582', '25367', '33675', '23367', '36357', '33579', '24431', '5686', '33832', '36962', '25806', '32988', '33675', '33582', '25367', '50860', '33302', '36357', '33579', '24431', '23367', '33595', '72695', '33285', '33304', '51143', '33579', '33675', '36357', '33582', '23367', '24431', '25367', '50860', '33302', '23367', '33579', '33675', '24431', '36357', '33582', '24431', '23367', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 8.924442
|
2.37
|
CE
| 3
| 5
| 5
|
kinase
|
ligand
|
67
| 3,423
|
carmustine
| 1
|
Ligand
| 214.05
| 1.35
| 1
| 3
| 61.77
| 5
|
ClCCNC(=O)N(CCCl)N=O
| 9.581
|
['76551', '36683', '47857', '35800', '17792', '23117', '33256', '51143', '33285', '37578', '24471', '32988', '33302', '50860', '24471', '37577', '33675', '51143', '33675', '33582', '36357', '33579', '33302', '33579', '33675', '23367', '33675', '23367', '33579', '24431', '33579', '24431', '23367', '23367', '24431', '24431']
| 9.581309
|
1.66
|
CE
| 1
| 3
| 5
|
kinase
|
ligand
|
68
| 3,435
|
carrageenan
| 13
|
Solvent/Reagent
| null | null | null | null | null | null | null | 108.907
|
['37944', '35724', '65212', '25704', '26819', '63299', '33694', '167559', '26820', '37826', '35701', '78616', '33839', '50860', '37826', '33424', '36963', '36357', '33582', '33424', '33241', '26835', '36962', '25806', '23367', '33675', '33241', '26835', '37577', '33304', '33285', '24431', '33579', '37577', '33304', '36357', '33675', '50860', '23367', '36357', '33675', '23367', '33579', '33582', '24431', '23367', '33579', '24431', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 8.377445
| null |
CE
| null | null | null |
kinase
|
solvent
|
69
| 3,441
|
carvedilol
| 1
|
Ligand
| 406.47432
| 4.16
| 3
| 5
| 75.74
| 10
|
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
| 9.236
|
['48513', '35681', '50995', '39205', '30879', '50047', '38101', '26979', '33822', '35352', '50860', '24532', '35352', '36688', '38166', '51959', '24651', '50860', '33285', '51143', '33582', '33285', '5686', '33832', '51143', '33671', '24532', '51958', '25806', '33608', '37577', '33582', '50860', '33302', '33675', '50860', '33595', '72695', '33302', '5686', '33635', '33285', '33832', '33304', '33674', '36357', '33675', '33582', '33579', '33582', '25367', '50860', '33675', '33595', '72695', '33579', '23367', '33675', '36357', '33582', '33579', '25367', '50860', '23367', '24431', '33579', '23367', '33675', '36357', '33582', '24431', '23367', '24431', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 9.235611
|
5.01
|
CE
| 3
| 5
| 10
|
kinase
|
ligand
|
70
| 3,514
|
Ceftriaxone disodium salt hemiheptahydrate
| 2
|
Potential Ligand
| 1,323.202
| 0.0171
| 4
| 30
| 652.7
| 16
|
[C@]12(N(C(=C(CS1)CSC3=NC(C([N-]N3C)=O)=O)C([O-])=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\\OC)=O)[H].[Na+].[Na+].O.[C@]12(N(C(=C(CS1)CSC3=NC(C([N-]N3C)=O)=O)C([O-])=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\\OC)=O)[H].[Na+].[Na+].O.O.O.O.O.O
| 24.246
|
['23066', '38311', '27933', '35627', '27171', '38101', '38106', '35627', '25558', '24995', '33672', '38166', '24532', '35352', '33261', '24995', '24531', '38101', '23443', '37622', '33636', '5686', '24532', '33671', '33285', '33832', '51143', '36962', '26835', '23443', '38101', '37622', '24532', '35352', '32988', '36963', '33256', '33595', '33285', '5686', '33832', '33635', '50860', '72695', '33302', '33304', '32988', '24532', '35352', '36963', '33256', '33285', '5686', '33832', '51143', '36962', '25806', '25367', '50860', '33595', '72695', '33582', '33675', '51143', '33285', '5686', '33832', '36962', '25806', '32988', '50860', '33595', '72695', '33302', '33304', '36357', '33582', '25367', '33675', '33579', '33302', '50860', '33595', '72695', '33285', '33304', '51143', '33582', '25367', '33675', '23367', '36357', '33579', '33675', '33582', '25367', '50860', '33302', '36357', '33579', '24431', '23367', '33579', '33675', '36357', '33582', '23367', '24431', '23367', '33579', '33675', '24431', '24431', '23367', '33579', '24431', '23367', '24431']
| 12.12302
|
4.3
|
CE
| 4
| 30
| 16
|
ion_channels
|
ligand
|
71
| 3,561
|
cetirizine
| 1
|
Ligand
| 388.888
| 2.38
| 1
| 4
| 53.01
| 8
|
OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
| 10.194
|
['25384', '26144', '83403', '25698', '33575', '38101', '25693', '23132', '36963', '36586', '35605', '64709', '24532', '35352', '33670', '22712', '36683', '36962', '25806', '36587', '36963', '24833', '50860', '33285', '5686', '33832', '51143', '33661', '33836', '17792', '23117', '33304', '72695', '36962', '25806', '24651', '33582', '50860', '33595', '33302', '33659', '33598', '33285', '37578', '24471', '33675', '50860', '25367', '33285', '33304', '25806', '33608', '37577', '33675', '33582', '33655', '33832', '33597', '24471', '33579', '33582', '36357', '50860', '33675', '33304', '33674', '33579', '33595', '72695', '23367', '33675', '23367', '33582', '33579', '25367', '50860', '24431', '33579', '24431', '33675', '23367', '36357', '33582', '23367', '33579', '24431', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 10.194455
|
2.3
|
CE
| 1
| 4
| 8
|
kinase
|
ligand
|
72
| 3,562
|
Cetirizine hydrochloride
| 2
|
Buffer
| 461.81
| 2.38
| 1
| 4
| 53.01
| 8
|
C1=C(C=CC(=C1)C(C=2C=CC=CC2)N3CCN(CC3)CCOCC(O)=O)Cl.Cl.Cl
| 26.053
|
['51614', '33659', '33655', '33832', '33595', '72695', '25367', '50860', '36357', '33582', '23367', '33675', '24431', '33579', '23367', '24431']
| 13.02666
|
2.3
|
CE
| 1
| 4
| 8
|
ion_channels
|
ligand
|
73
| 3,566
|
cetylpyridinium chloride monohydrate
| 2
|
Buffer
| 358.001
| 2.87
| 0
| 0
| 35.38
| 15
|
O.[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1
| 28.161
|
['35505', '35504', '37577', '36357', '23367', '24431']
| 14.080572
|
3.43
|
CE
| 0
| 0
| 15
|
ion_channels
|
ligand
|
74
| 3,602
|
chloraminophenamide
| 2
|
Ligand
| 285.731
| -0.41
| 3
| 5
| 146.34
| 2
|
Nc1cc(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
| 31.413
|
['35358', '33552', '33256', '33261', '33424', '32988', '36962', '26835', '33241', '26835', '51143', '33285', '33304', '37577', '33304', '33302', '50860', '33675', '36357', '33675', '33582', '33579', '23367', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 15.706539
|
2.71
|
CE
| 3
| 5
| 2
|
kinase
|
ligand
|
75
| 3,638
|
chloroquine
| 10
|
Ligand
| 319.872
| 4.87
| 1
| 3
| 28.16
| 8
|
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
| 76.981
|
['36709', '50995', '50996', '36683', '26513', '33860', '50047', '17792', '23117', '38101', '33659', '50047', '35352', '50860', '33285', '37578', '24471', '24532', '35352', '33655', '33832', '50860', '33285', '51143', '33582', '24471', '37577', '33675', '33285', '5686', '33832', '51143', '33595', '72695', '33582', '50860', '33302', '33675', '36357', '33579', '50860', '33595', '72695', '33302', '25367', '33675', '33582', '33579', '23367', '33582', '25367', '50860', '33675', '36357', '33579', '23367', '24431', '33675', '36357', '33582', '33579', '23367', '24431', '33579', '23367', '33675', '24431', '23367', '24431', '33579', '24431', '23367', '24431']
| 7.698146
|
4.78
|
CE
| 1
| 3
| 8
|
kinase
|
ligand
|
76
| 3,645
|
Chlorpheniramine maleate
| 1
|
Ligand
| 390.861
| 3.69
| 2
| 4
| 90.73
| 7
|
OC(=O)\\C=C/C(O)=O.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
| 11.666
|
['50860', '33582', '33675', '33579', '23367', '24431']
| 11.666416
|
2.54
|
CE
| 2
| 4
| 7
|
kinase
|
ligand
|
77
| 3,646
|
Chlorphentermine
| 1
|
Ligand
| 183.678
| 2.95
| 1
| 1
| 26.02
| 2
|
CC(C)(N)Cc1ccc(Cl)cc1
| 13.056
|
['35338', '32952', '50047', '35352', '50860', '33285', '51143', '33582', '50860', '33302', '33675', '33582', '33675', '33579', '33675', '33579', '23367', '33579', '23367', '24431', '23367', '24431', '24431']
| 13.055647
|
1.38
|
CE
| 1
| 1
| 2
|
kinase
|
ligand
|
78
| 3,647
|
chlorpromazine
| 2
|
Ligand
| 318.864
| 5.31
| 0
| 3
| 6.48
| 4
|
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
| 16.836
|
['38093', '36683', '32876', '26979', '17792', '23117', '50996', '32952', '36688', '38166', '51959', '33285', '37578', '24471', '50047', '33671', '24532', '51958', '50860', '24471', '37577', '33675', '35352', '5686', '33635', '33285', '33832', '33582', '33675', '36357', '33579', '51143', '33595', '50860', '72695', '33675', '33579', '23367', '33302', '25367', '33582', '50860', '33579', '23367', '24431', '33675', '36357', '33675', '33582', '23367', '24431', '33579', '23367', '33579', '33675', '24431', '24431', '23367', '33579', '24431', '23367', '24431']
| 8.41801
|
4.98
|
CE
| 0
| 3
| 4
|
kinase
|
ligand
|
79
| 3,650
|
chlorpropamide
| 3
|
Ligand
| 276.74
| 2.08
| 2
| 3
| 75.27
| 4
|
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
| 33.005
|
['76983', '83403', '47857', '35358', '23132', '33256', '33552', '33261', '22712', '36683', '32988', '33424', '36962', '26835', '33836', '17792', '23117', '51143', '33241', '26835', '33285', '33304', '33659', '33598', '37578', '24471', '33302', '37577', '33304', '50860', '33675', '33655', '33832', '33597', '24471', '33675', '36357', '33582', '33579', '33595', '72695', '33579', '23367', '33675', '25367', '50860', '23367', '24431', '33579', '36357', '33582', '24431', '23367', '33675', '24431', '33579', '23367', '24431']
| 11.001524
|
3.03
|
CE
| 2
| 3
| 4
|
kinase
|
ligand
|
80
| 3,668
|
Choline salicylate
| 1
|
Ligand
| 241.284
| 1.92
| 2
| 4
| 80.59
| 3
|
C1(=C(C=CC=C1)O)C(=O)[O-].C[N+](CCO)(C)C
| 14.3
|
['24676', '33853', '22723', '33659', '33822', '22712', '33859', '33655', '33832', '24651', '50860', '33836', '33575', '33659', '33595', '72695', '25806', '33608', '37577', '33582', '33659', '33598', '36586', '35605', '64709', '33655', '33832', '25367', '50860', '33304', '33674', '36357', '33675', '33655', '33832', '33597', '36587', '36963', '24833', '33595', '72695', '36357', '33582', '33675', '33579', '23367', '33595', '72695', '36962', '25806', '24651', '25367', '50860', '23367', '33675', '33579', '24431', '25367', '50860', '33285', '33304', '25806', '33608', '37577', '36357', '33582', '24431', '33579', '23367', '36357', '33582', '50860', '33675', '33304', '33674', '23367', '24431', '33675', '33582', '33579', '24431', '33579', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 14.299625
|
1.42
|
CE
| 2
| 4
| 3
|
kinase
|
ligand
|
81
| 3,680
|
chrysanthemic acid
| 4
|
Ligand
| 168.23284
| 3.21
| 1
| 1
| 37.3
| 2
|
CC(C)=CC1C(C(O)=O)C1(C)C
| 53.821
|
['51454', '25384', '33598', '33575', '33597', '33832', '36586', '35605', '64709', '33595', '72695', '36587', '36963', '24833', '50860', '25367', '50860', '72695', '36962', '25806', '24651', '33582', '36357', '33582', '50860', '25367', '33285', '33304', '25806', '33608', '37577', '33675', '23367', '33675', '33582', '36357', '50860', '33304', '33674', '33579', '24431', '33579', '33675', '23367', '33582', '23367', '33579', '24431', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 13.455247
|
3.0
|
CE
| 1
| 1
| 2
|
kinase
|
ligand
|
82
| 3,703
|
cinchonidine
| 2
|
Ligand
| 294.3908
| 2.93
| 1
| 3
| 36.36
| 3
|
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccccc12
| 24.36
|
['51323', '115155', '26509', '26513', '22315', '38101', '33659', '35352', '24532', '33655', '33832', '33285', '51143', '5686', '33832', '33595', '72695', '50860', '33302', '33595', '72695', '25367', '33582', '33675', '25367', '50860', '36357', '33675', '33579', '36357', '33582', '23367', '33579', '23367', '33675', '24431', '23367', '24431', '33579', '24431', '23367', '24431']
| 12.180179
|
2.69
|
CE
| 1
| 3
| 3
|
kinase
|
ligand
|
83
| 3,723
|
citalopram
| 8
|
Ligand
| 324.393
| null | null | null | null | null | null | 69.937
|
['60911', '60004', '59999', '24431']
| 8.742167
| null |
CE
| null | null | null |
kinase
|
ligand
|
84
| 3,724
|
citalopram hydrobromide
| 3
|
Solvent/Reagent
| null | null | null | null | null | null | null | 35.03
|
['60911', '60004', '59999', '24431']
| 11.676733
| null |
CE
| null | null | null |
kinase
|
solvent
|
85
| 3,743
|
clidinium
| 3
|
Ligand
| 352.4467
| 1.61
| 1
| 3
| 46.53
| 4
|
C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1
| 42.291
|
['35267', '33308', '25697', '35274', '25697', '36586', '35701', '25699', '36916', '51143', '33702', '25699', '36916', '36587', '36963', '50860', '24870', '33302', '36916', '36358', '50860', '24870', '72695', '36962', '25806', '33582', '23367', '33675', '24870', '36357', '33582', '23367', '50860', '25367', '33285', '33304', '24431', '33579', '23367', '33675', '24431', '33582', '36357', '50860', '23367', '24431', '33579', '33675', '33582', '24431', '23367', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 14.097101
|
2.86
|
CE
| 1
| 3
| 4
|
kinase
|
ligand
|
86
| 3,745
|
clindamycin
| 8
|
Ligand
| 424.9838
| 1.82
| 4
| 7
| 102.26
| 7
|
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
| 64.583
|
['23007', '35275', '46770', '36683', '72588', '63299', '63161', '73754', '59793', '38260', '29347', '17792', '23117', '50860', '78616', '63299', '33261', '59792', '38101', '25693', '37622', '33285', '37578', '24471', '33582', '36963', '78616', '36962', '26835', '33261', '24532', '35352', '33670', '33256', '50860', '24471', '37577', '33675', '36962', '25806', '36963', '33285', '33304', '26835', '5686', '33832', '51143', '33661', '32988', '33582', '33675', '36357', '33579', '33285', '33304', '36962', '25806', '50860', '33675', '33595', '72695', '33302', '51143', '33579', '23367', '50860', '33675', '33285', '33304', '33582', '33579', '25367', '33302', '23367', '24431', '33582', '33579', '50860', '33675', '23367', '36357', '24431', '33675', '23367', '33582', '33579', '24431', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 8.072887
|
2.38
|
CE
| 4
| 7
| 7
|
kinase
|
ligand
|
87
| 3,746
|
clindamycin phosphate
| 3
|
Buffer
| 504.965
| 0.231
| 5
| 8
| 148.79
| 9
|
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O
| 36.233
|
['22529', '28963', '33447', '63299', '63367', '26816', '78616', '63299', '25703', '37734', '36963', '78616', '26020', '26079', '25710', '35701', '36962', '25806', '36963', '26079', '36359', '26082', '33285', '33285', '33304', '36962', '25806', '36359', '33241', '36360', '33302', '50860', '50860', '33675', '33285', '33304', '33241', '36360', '37577', '26082', '33582', '33582', '33579', '50860', '33675', '37577', '26082', '36357', '33302', '33675', '23367', '33582', '33579', '36357', '33302', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 12.077764
|
0.26
|
CE
| 5
| 8
| 9
|
proteases
|
buffer
|
88
| 3,749
|
clofazimine
| 1
|
Potential Ligand
| 473.396
| 7.65
| 1
| 4
| 42.21
| 4
|
CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1
| 10.253
|
['39201', '83403', '26979', '38101', '23132', '36688', '38166', '51959', '24532', '35352', '22712', '36683', '33671', '24532', '51958', '33285', '5686', '33832', '51143', '33836', '17792', '23117', '5686', '33635', '33285', '33832', '50860', '33595', '72695', '33302', '33659', '33598', '37578', '24471', '33595', '50860', '72695', '33582', '25367', '33675', '33655', '33832', '33597', '24471', '37577', '25367', '33582', '50860', '33675', '36357', '33579', '33595', '72695', '36357', '33675', '33582', '33579', '23367', '25367', '50860', '23367', '33579', '33675', '24431', '36357', '33582', '24431', '23367', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 10.253357
|
5.8
|
CE
| 1
| 4
| 4
|
kinase
|
ligand
|
89
| 3,750
|
clofibrate
| 1
|
Ligand
| 242.699
| 3.74
| 0
| 3
| 35.53
| 4
|
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
| 9.817
|
['35618', '83403', '23990', '25698', '33659', '23132', '33308', '36963', '33655', '33832', '22712', '36683', '36586', '35701', '36962', '25806', '33595', '72695', '33836', '17792', '23117', '36587', '36963', '33285', '33304', '25367', '50860', '33659', '33598', '37578', '24471', '72695', '36962', '25806', '50860', '33675', '36357', '33582', '33655', '33832', '33597', '24471', '37577', '25367', '33285', '33304', '33582', '33579', '23367', '33675', '33595', '72695', '36357', '50860', '33675', '23367', '24431', '33579', '25367', '50860', '33582', '33579', '24431', '23367', '36357', '33582', '33675', '23367', '24431', '33675', '33579', '24431', '33579', '23367', '23367', '24431', '24431']
| 9.816738
|
4.17
|
CE
| 0
| 3
| 4
|
kinase
|
ligand
|
90
| 3,753
|
clomiphene citrate
| 1
|
Buffer
| 598.08288
| 6.55
| 1
| 9
| 153.09
| 14
|
[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1
| 9.834
|
['50744', '24868', '24866', '37577', '36357', '23367', '24431']
| 9.834421
|
6.74
|
CE
| 1
| 9
| 14
|
proteases
|
buffer
|
91
| 3,756
|
clonazepam
| 2
|
Ligand
| 315.711
| 2.73
| 1
| 4
| 84.6
| 2
|
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1
| 18.205
|
['35500', '83403', '22720', '23132', '38101', '38166', '22712', '36683', '24532', '35352', '33671', '33836', '17792', '23117', '33285', '5686', '33832', '51143', '33635', '33659', '33598', '37578', '24471', '50860', '33595', '72695', '33302', '33655', '33832', '33597', '24471', '37577', '33675', '33582', '25367', '50860', '33675', '33595', '72695', '36357', '33579', '33675', '36357', '33582', '33579', '25367', '50860', '23367', '33579', '23367', '33675', '36357', '33582', '24431', '23367', '24431', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 9.102482
|
4.16
|
CE
| 1
| 4
| 2
|
kinase
|
ligand
|
92
| 3,764
|
clotrimazole
| 1
|
Ligand
| 344.837
| 5.2
| 0
| 2
| 17.82
| 4
|
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
| 9.728
|
['24780', '83403', '87071', '87069', '23677', '23132', '86323', '68452', '86420', '68452', '22712', '36683', '38179', '38101', '24780', '38179', '38101', '33836', '17792', '23117', '33833', '24532', '35352', '23677', '33833', '24532', '35352', '33659', '33598', '33285', '37578', '24471', '5686', '33832', '51143', '68452', '33659', '24532', '33285', '5686', '33832', '51143', '33655', '33597', '50860', '24471', '37577', '33675', '33595', '72695', '33302', '38179', '38101', '33655', '33832', '33285', '5686', '50860', '33595', '72695', '33302', '33582', '33675', '36357', '33579', '25367', '33833', '24532', '35352', '33595', '72695', '50860', '33582', '25367', '33675', '33579', '23367', '36357', '33659', '24532', '33285', '5686', '33832', '51143', '25367', '50860', '33582', '33675', '36357', '33579', '23367', '24431', '33655', '33832', '33285', '5686', '33595', '72695', '33302', '36357', '33582', '33675', '33579', '23367', '24431', '33595', '72695', '50860', '25367', '23367', '33675', '33579', '24431', '25367', '50860', '33582', '36357', '24431', '33579', '23367', '36357', '33582', '33675', '23367', '24431', '33675', '33579', '24431', '33579', '23367', '23367', '24431', '24431']
| 9.728075
|
4.76
|
CE
| 0
| 2
| 4
|
kinase
|
ligand
|
93
| 3,770
|
co-trimoxazole
| 1
|
Solvent/Reagent
| null | null | null | null | null | null | null | 7.691
|
['60004', '59999', '24431']
| 7.690634
| null |
CE
| null | null | null |
kinase
|
solvent
|
94
| 3,790
|
cobalt-precorrin-2
| 1
|
Potential Ligand
| 921.765
| 0.583
| 8
| 10
| 312.59
| 20
|
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)=C(CCC(O)=O)C3CC(O)=O
| 0
|
['25216', '26214', '33909', '33240', '36309', '37577', '26932', '47882', '36357', '38077', '33833', '23367', '38101', '33659', '24532', '24431', '24532', '35352', '33655', '33832', '33285', '5686', '33285', '5686', '33832', '51143', '33595', '72695', '50860', '50860', '33595', '72695', '33302', '25367', '33582', '33582', '25367', '50860', '33675', '36357', '33675', '36357', '33582', '33579', '23367', '33579', '23367', '33675', '24431', '23367', '24431', '33579', '24431', '23367', '24431']
| null |
4.72
|
CE
| 8
| 10
| 20
|
proteases
|
ligand
|
95
| 3,815
|
Collagen
| 12
|
Solvent/Reagent
| null | null | null | null | null | null | null | 64.569
|
['60027', '60004', '59999', '24431']
| 5.380713
| null |
CE
| null | null | null |
kinase
|
solvent
|
96
| 3,950
|
Cucurbitacin O
| 1
|
Ligand
| 518.683
| 3.26
| 5
| 7
| 135.29
| 4
|
CC(C)(O)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
| 0
|
['16219', '26893', '36615', '177333', '26873', '51958', '24913', '33832', '33635', '18059', '50860', '72695', '33595', '50860', '33582', '25367', '33582', '33675', '36357', '33675', '33579', '23367', '33579', '23367', '24431', '23367', '24431', '24431']
| null |
4.64
|
CE
| 5
| 7
| 4
|
proteases
|
ligand
|
97
| 3,951
|
Cucurbitacin P
| 1
|
Ligand
| 520.699
| 3.28
| 5
| 7
| 135.29
| 5
|
CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
| 0
|
['16219', '26893', '36615', '177333', '26873', '51958', '24913', '33832', '33635', '18059', '50860', '72695', '33595', '50860', '33582', '25367', '33582', '33675', '36357', '33675', '33579', '23367', '33579', '23367', '24431', '23367', '24431', '24431']
| null |
5.29
|
CE
| 5
| 7
| 5
|
proteases
|
ligand
|
98
| 3,962
|
curcumin
| 110
|
Ligand
| 368.381
| 3.01
| 2
| 6
| 93.06
| 8
|
C1(=CC(=C(O)C=C1)OC)/C=C/C(CC(/C=C/C2=CC(=C(O)C=C2)OC)=O)=O
| 870.568
|
['26195', '67265', '51689', '78802', '35618', '33853', '46640', '51721', '78840', '33822', '33836', '25698', '33659', '33659', '33822', '17087', '50860', '24651', '33598', '36963', '33655', '33832', '33655', '33832', '24651', '50860', '36586', '33582', '25806', '33608', '37577', '33597', '36962', '33595', '72695', '33595', '72695', '25806', '33608', '37577', '33582', '36587', '36963', '33675', '33304', '33674', '36357', '33285', '25367', '50860', '25367', '50860', '33304', '33674', '36357', '33675', '72695', '36962', '25806', '33579', '23367', '33582', '36357', '33582', '33675', '33579', '23367', '50860', '25367', '33285', '33304', '24431', '23367', '33675', '33579', '24431', '33582', '36357', '50860', '24431', '33579', '23367', '33675', '33582', '23367', '24431', '33579', '33675', '24431', '23367', '33579', '24431', '23367', '24431']
| 7.914259
|
5.2
|
CE
| 2
| 6
| 8
|
kinase
|
ligand
|
99
| 4,024
|
cyclopentolate
| 3
|
Ligand
| 291.3853
| 2.29
| 1
| 4
| 49.77
| 6
|
CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
| 32.091
|
['33308', '50996', '26878', '36586', '35701', '50047', '30879', '36587', '36963', '35352', '50860', '33822', '72695', '36962', '25806', '33285', '51143', '33582', '24651', '50860', '50860', '25367', '33285', '33304', '33302', '33675', '25806', '33608', '37577', '33582', '33582', '36357', '50860', '33675', '33579', '33304', '33674', '33675', '23367', '33582', '33579', '33579', '24431', '33675', '23367', '23367', '33579', '24431', '24431', '23367', '24431']
| 10.697016
|
1.53
|
CE
| 1
| 4
| 6
|
kinase
|
ligand
|
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