Datasets:
erdemonal
/
ChemScope-Dataset

Dataset card Data Studio Files
xet
Community
1
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