Datasets:
StructureCloud
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HiQBind

Dataset card Data Studio Files
xet
 Community
PDBID
stringlengths
4
4
Resolution
stringlengths
1
13
Year
int64
1.98k
2.02k
Ligand Name
stringlengths
1
7
Ligand Chain
stringclasses
53 values
Ligand Residue Number
stringlengths
1
9
Binding Affinity Measurement
stringclasses
4 values
Binding Affinity Sign
stringclasses
6 values
Binding Affinity Value
float64
0
500M
Binding Affinity Unit
stringclasses
6 values
Log Binding Affinity
float64
-14
2.97
⌀
Binding Affinity Source
stringclasses
3 values
Binding Affinity Annotation
stringlengths
6
72
Protein UniProtID
stringlengths
6
55
⌀
Protein UniProtName
stringlengths
2
575
⌀
Ligand SMILES
stringlengths
4
352
Ligand MW
float64
44
1.82k
Ligand LogP
float64
-23.01
13.7
Ligand TPSA
float64
0
786
Ligand NumRotBond
int64
0
59
Ligand NumHeavyAtoms
int64
3
120
Ligand NumHDon
int64
0
30
Ligand NumHAcc
int64
0
56
Ligand QED
float64
0.01
0.95
6mom
2.1
2,019
JX4
D
500
ic50
=
0.8
nM
-9.09691
MOAD
ic50=0.8nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
COc1cc2ncc(-c3cccc(N[C@@H]4CC[NH2+]C4)n3)n2cc1-c1cnn(C)c1
390.471
1.553
85.88
5
29
2
7
0.540087
6mon
2.711
2,018
SAH
A
504
ic50
=
180
nM
-6.744727
BindingDB
IC50=180nM
Q9NRG4
N-lysine methyltransferase SMYD2
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
6mon
2.711
2,018
SAH
B
504
ic50
=
180
nM
-6.744727
BindingDB
IC50=180nM
Q9NRG4
N-lysine methyltransferase SMYD2
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
6moo
2.2
2,019
A5F
A
302
ic50
=
19
nM
-7.721246
MOAD
ic50=19.0nM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CC(C)([NH3+])[C@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1)C(=O)NO
370.429
-0.7058
126.3
5
27
5
4
0.266692
6moz
2.1
2,019
JXA
A
517
ic50
=
1.3
uM
-5.886057
MOAD
ic50=1.3uM
P04062,P04062
Glucosylceramidase,Glucosylceramidase
O[C@@H]1[C@H](O)C[NH2+][C@@H]1Cn1cc(-c2cc(Cl)cc(Cl)c2)nn1
330.195
-0.0807
87.78
3
21
3
5
0.734573
6mq6
3.05
2,018
H7P
B
501
ic50
=
1.1
nM
-8.958607
BindingDB
IC50=1.1nM
P14902,P14902
Indoleamine 2,3-dioxygenase 1,Indoleamine 2,3-dioxygenase 1
C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccnc3ccc(F)cc32)CC1
410.92
6.5759
41.99
4
29
1
2
0.527641
6msa
2.06
2,019
JY4
A
803
ic50
=
5
nM
-8.30103
MOAD
ic50=5.0nM
Q9Y233
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
COc1cc2nnc3n[nH]c(C)c3c2cc1OC
244.254
1.83172
72.92
2
18
1
5
0.744101
6msc
2.36
2,019
JY7
A
803
ic50
=
21
nM
-7.677781
MOAD
ic50=21.0nM
Q9Y233
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
COc1cc(F)cc2c1nnc1c2c(-c2ccncc2C)nn1C
323.331
3.03462
65.72
2
24
0
6
0.567129
6msc
2.36
2,019
JY7
B
803
ic50
=
21
nM
-7.677781
MOAD
ic50=21.0nM
Q9Y233,Q9Y233
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
COc1cc(F)cc2c1nnc1c2c(-c2ccncc2C)nn1C
323.331
3.03462
65.72
2
24
0
6
0.567129
6mt0
2.2
2,019
JYG
A
401
ic50
=
0.05
nM
-10.30103
BindingDB
IC50=0.050000nM
P11309
Serine/threonine-protein kinase pim-1
C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5(C)CC5)c(NC5(C)CC5)nc34)[nH]c21
403.486
3.6694
91.81
4
30
3
5
0.619797
6mu7
2.501
2,019
JYY
G
637
kd
=
0.002
uM
-8.69897
MOAD
Kd=0.002uM
Q2N0S6,Q2N0S6
Envelope glycoprotein gp160,Envelope glycoprotein gp160
COc1cnc(-c2csc(C(=O)NCCO)n2)c2[nH]cc(C(=O)C(=O)N3CCC([C@@H](C#N)c4ccccc4)CC3)c12
572.647
3.14578
161.3
9
41
3
9
0.203578
6mvh
2.4
2,019
FMN
A
802
kd
=
0.08
uM
-7.09691
MOAD
Kd=0.08uM
A0A174HGC0,A0A174HGC0
Beta-galactosidase,Beta-galactosidase
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
6mvh
2.4
2,019
FMN
B
802
kd
=
0.08
uM
-7.09691
MOAD
Kd=0.08uM
A0A174HGC0,A0A174HGC0
Beta-galactosidase,Beta-galactosidase
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
6mvh
2.4
2,019
FMN
C
802
kd
=
0.08
uM
-7.09691
MOAD
Kd=0.08uM
A0A174HGC0,A0A174HGC0,A0A174HGC0
Beta-galactosidase,Beta-galactosidase,Beta-galactosidase
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
6mvh
2.4
2,019
FMN
D
802
kd
=
0.08
uM
-7.09691
MOAD
Kd=0.08uM
A0A174HGC0,A0A174HGC0,A0A174HGC0
Beta-galactosidase,Beta-galactosidase,Beta-galactosidase
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
6mx3
1.362
2,018
K5P
A
401
ic50
=
7,300
nM
-5.136677
BindingDB
IC50=7300nM
Q86WV6,Q86WV6
Stimulator of interferon genes protein,Stimulator of interferon genes protein
COc1ccc([C@@H]2[C@@H](C(=O)[O-])c3ccccc3C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
428.508
4.2279
69.67
4
32
0
4
0.623679
6mx3
1.362
2,018
K5P
B
401
ic50
=
7,300
nM
-5.136677
BindingDB
IC50=7300nM
Q86WV6,Q86WV6
Stimulator of interferon genes protein,Stimulator of interferon genes protein
COc1ccc([C@@H]2[C@@H](C(=O)[O-])c3ccccc3C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
428.508
4.2279
69.67
4
32
0
4
0.623679
6mx8
1.96
2,018
6GY
A
1500
ic50
=
0.37
nM
-9.431798
MOAD
ic50=0.37nM
Q9UM73
ALK tyrosine kinase receptor
COc1cc(N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
585.113
3.6729
87.06
8
40
3
8
0.34592
6mxb
2.192
2,019
XMP
A
301
ki
=
26
uM
-4.585027
MOAD
Ki=26.0uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase, putative
O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1
362.191
-4.1226
205.65
4
24
4
11
0.386326
6mxb
2.192
2,019
XMP
B
301
ki
=
26
uM
-4.585027
MOAD
Ki=26.0uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase, putative
O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1
362.191
-4.1226
205.65
4
24
4
11
0.386326
6mxb
2.192
2,019
XMP
C
301
ki
=
26
uM
-4.585027
MOAD
Ki=26.0uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase, putative
O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1
362.191
-4.1226
205.65
4
24
4
11
0.386326
6mxb
2.192
2,019
XMP
D
301
ki
=
26
uM
-4.585027
MOAD
Ki=26.0uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase, putative
O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1
362.191
-4.1226
205.65
4
24
4
11
0.386326
6mxb
2.192
2,019
XMP
E
301
ki
=
26
uM
-4.585027
MOAD
Ki=26.0uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase, putative
O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1
362.191
-4.1226
205.65
4
24
4
11
0.386326
6mxb
2.192
2,019
XMP
F
301
ki
=
26
uM
-4.585027
MOAD
Ki=26.0uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase, putative
O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1
362.191
-4.1226
205.65
4
24
4
11
0.386326
6mxc
1.993
2,019
5GP
A
301
ki
=
2.73
uM
-5.563837
MOAD
Ki=2.73uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
361.207
-3.8337
211.7
4
24
4
12
0.387047
6mxc
1.993
2,019
5GP
B
301
ki
=
2.73
uM
-5.563837
MOAD
Ki=2.73uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
361.207
-3.8337
211.7
4
24
4
12
0.387047
6mxc
1.993
2,019
5GP
C
301
ki
=
2.73
uM
-5.563837
MOAD
Ki=2.73uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
361.207
-3.8337
211.7
4
24
4
12
0.387047
6mxc
1.993
2,019
5GP
D
301
ki
=
2.73
uM
-5.563837
MOAD
Ki=2.73uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
361.207
-3.8337
211.7
4
24
4
12
0.387047
6mxc
1.993
2,019
5GP
E
301
ki
=
2.73
uM
-5.563837
MOAD
Ki=2.73uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
361.207
-3.8337
211.7
4
24
4
12
0.387047
6mxc
1.993
2,019
5GP
F
301
ki
=
2.73
uM
-5.563837
MOAD
Ki=2.73uM
Q38CA1
Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
361.207
-3.8337
211.7
4
24
4
12
0.387047
6mxe
2.47
2,018
K5S
B
401
ic50
=
68
nM
-7.167491
BindingDB
IC50=68nM,EC50=>30000nM
Q86WV6,Q86WV6
Stimulator of interferon genes protein,Stimulator of interferon genes protein
CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3[C@H](CC(=O)[O-])[C@H]2c2ccc3c(c2)OCCO3)cc1Cl
522.98
5.1731
78.9
4
37
0
5
0.471949
6mxe
2.47
2,018
K5S
B
402
ic50
=
68
nM
-7.167491
BindingDB
IC50=68nM,EC50=>30000nM
Q86WV6,Q86WV6
Stimulator of interferon genes protein,Stimulator of interferon genes protein
CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3[C@H](CC(=O)[O-])[C@H]2c2ccc3c(c2)OCCO3)cc1Cl
522.98
5.1731
78.9
4
37
0
5
0.471949
6mxx
2.298
2,019
K6P
B
1701
ic50
=
13,000
nM
-4.886057
BindingDB
IC50=1.3e+4nM
Q12888,Q12888
TP53-binding protein 1,TP53-binding protein 1
CC(C)(C)[NH2+]CCCNC(=O)c1cccc(I)c1
361.247
1.773
45.71
5
18
2
1
0.609594
6mxx
2.298
2,019
K6P
C
1701
ic50
=
13,000
nM
-4.886057
BindingDB
IC50=1.3e+4nM
Q12888,Q12888
TP53-binding protein 1,TP53-binding protein 1
CC(C)(C)[NH2+]CCCNC(=O)c1cccc(I)c1
361.247
1.773
45.71
5
18
2
1
0.609594
6mxx
2.298
2,019
K6P
E
1701
ic50
=
13,000
nM
-4.886057
BindingDB
IC50=1.3e+4nM
Q12888,Q12888
TP53-binding protein 1,TP53-binding protein 1
CC(C)(C)[NH2+]CCCNC(=O)c1cccc(I)c1
361.247
1.773
45.71
5
18
2
1
0.609594
6mxx
2.298
2,019
K6P
G
1701
ic50
=
13,000
nM
-4.886057
BindingDB
IC50=1.3e+4nM
Q12888,Q12888
TP53-binding protein 1,TP53-binding protein 1
CC(C)(C)[NH2+]CCCNC(=O)c1cccc(I)c1
361.247
1.773
45.71
5
18
2
1
0.609594
6mxx
2.298
2,019
K6P
J
1701
ic50
=
13,000
nM
-4.886057
BindingDB
IC50=1.3e+4nM
Q12888,Q12888
TP53-binding protein 1,TP53-binding protein 1
CC(C)(C)[NH2+]CCCNC(=O)c1cccc(I)c1
361.247
1.773
45.71
5
18
2
1
0.609594
6mxy
1.624
2,019
K6M
B
1701
ic50
=
22,000
nM
-4.657577
BindingDB
IC50=2.2e+4nM
Q12888,Q12888
TP53-binding protein 1,TP53-binding protein 1
CC(C)(C)[NH2+]CCCNC(=O)c1cccc(C(F)(F)F)c1
303.348
2.1872
45.71
5
21
2
1
0.804816
6mxz
2.5
2,019
K6S
A
1701
ic50
=
14,000
nM
-4.853872
BindingDB
IC50=14000nM
Q12888,Q12888
TP53-binding protein 1,TP53-binding protein 1
CC(C)c1cccc(C(=O)NCCC[NH2+]C(C)(C)C)c1
277.432
2.2918
45.71
6
20
2
1
0.770036
6mxz
2.5
2,019
K6S
D
1701
ic50
=
14,000
nM
-4.853872
BindingDB
IC50=14000nM
Q12888,Q12888
TP53-binding protein 1,TP53-binding protein 1
CC(C)c1cccc(C(=O)NCCC[NH2+]C(C)(C)C)c1
277.432
2.2918
45.71
6
20
2
1
0.770036
6mxz
2.5
2,019
K6S
E
1701
ic50
=
14,000
nM
-4.853872
BindingDB
IC50=14000nM
Q12888,Q12888
TP53-binding protein 1,TP53-binding protein 1
CC(C)c1cccc(C(=O)NCCC[NH2+]C(C)(C)C)c1
277.432
2.2918
45.71
6
20
2
1
0.770036
6mxz
2.5
2,019
K6S
H
1701
ic50
=
14,000
nM
-4.853872
BindingDB
IC50=14000nM
Q12888,Q12888
TP53-binding protein 1,TP53-binding protein 1
CC(C)c1cccc(C(=O)NCCC[NH2+]C(C)(C)C)c1
277.432
2.2918
45.71
6
20
2
1
0.770036
6mxz
2.5
2,019
K6S
I
1701
ic50
=
14,000
nM
-4.853872
BindingDB
IC50=14000nM
Q12888,Q12888
TP53-binding protein 1,TP53-binding protein 1
CC(C)c1cccc(C(=O)NCCC[NH2+]C(C)(C)C)c1
277.432
2.2918
45.71
6
20
2
1
0.770036
6mzq
2.0
2,019
TZ0
A
801
ic50
=
3.9
nM
-8.408935
MOAD
ic50=3.9nM
P11362
Fibroblast growth factor receptor 1
C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
418.457
1.7849
108.39
4
31
1
8
0.508173
6mzq
2.0
2,019
TZ0
B
801
ic50
=
3.9
nM
-8.408935
MOAD
ic50=3.9nM
P11362
Fibroblast growth factor receptor 1
C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
418.457
1.7849
108.39
4
31
1
8
0.508173
6n0p
2.37
2,019
K81
A
801
kd
=
1.3
nM
-8.886057
MOAD
Kd=1.3nM
P15056,P15056
Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf
Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
502.493
3.93082
96.81
7
36
2
7
0.505437
6n0p
2.37
2,019
K81
B
801
kd
=
1.3
nM
-8.886057
MOAD
Kd=1.3nM
P15056,P15056
Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf
Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
502.493
3.93082
96.81
7
36
2
7
0.505437
6n0q
2.04
2,019
K7S
A
801
ic50
=
0.04
uM
-7.39794
MOAD
ic50=0.04uM
P15056
Serine/threonine-protein kinase B-raf
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c(=O)n2C
425.41
5.11312
66.89
3
31
2
3
0.478903
6n0q
2.04
2,019
K7S
B
801
ic50
=
0.04
uM
-7.39794
MOAD
ic50=0.04uM
P15056,P15056
Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c(=O)n2C
425.41
5.11312
66.89
3
31
2
3
0.478903
6n17
1.639
2,019
K8Y
A
701
ic50
=
1.01
mM
-2.995679
MOAD
ic50=1.01mM
Q9NUW8
Tyrosyl-DNA phosphodiesterase 1
O=C([O-])CCC(=O)Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1
278.196
-3.1178
149.49
6
20
1
7
0.577871
6n17
1.639
2,019
K8Y
B
701
ic50
=
1.01
mM
-2.995679
MOAD
ic50=1.01mM
Q9NUW8
Tyrosyl-DNA phosphodiesterase 1
O=C([O-])CCC(=O)Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1
278.196
-3.1178
149.49
6
20
1
7
0.577871
6n1s
3.0
2,019
K9A
A
704
ic50
=
4
nM
-8.39794
BindingDB
IC50=4.0nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Cc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1
362.441
1.73302
110.08
3
27
2
8
0.724758
6n1s
3.0
2,019
K9A
B
704
ic50
=
4
nM
-8.39794
BindingDB
IC50=4.0nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Cc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1
362.441
1.73302
110.08
3
27
2
8
0.724758
6n1t
3.5
2,019
BOD
A
704
ic50
=
1.6
nM
-8.79588
BindingDB
IC50=1.6nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
COc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1
378.44
1.4332
119.31
4
28
2
9
0.6945
6n1t
3.5
2,019
BOD
B
704
ic50
=
1.6
nM
-8.79588
BindingDB
IC50=1.6nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
COc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1
378.44
1.4332
119.31
4
28
2
9
0.6945
6n2w
2.71
2,020
30Z
B
702
ic50
=
100
nM
-7
BindingDB
IC50=100nM
P09917
Arachidonate 5-lipoxygenase
C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
302.37
3.5664
80.92
5
22
4
4
0.636536
6n33
2.25
2,019
622
A
1001
ic50
<=
100
nM
-7
BindingDB
IC50=<100nM
P07333
Macrophage colony-stimulating factor 1 receptor
COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
395.413
4.15102
75.72
6
29
2
5
0.479855
6n3g
2.43
2,019
SAH
A
501
ic50
=
180
nM
-6.744727
BindingDB
IC50=180nM
Q9NRG4
N-lysine methyltransferase SMYD2
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
6n3k
2.2
2,019
K9V
A
401
ic50
=
29
nM
-7.537602
MOAD
ic50=29.0nM
G0R7E2
Epoxide hydrolase
O=C(NCCCc1ccccc1)N[C@H]1CC[C@@H](OCc2c(F)cccc2F)CC1
402.485
4.7246
50.36
8
29
2
2
0.627716
6n3o
2.4
2,019
KA7
A
2500
ic50
=
2.4
nM
-8.619789
MOAD
ic50=2.4nM
Q9P2K8
eIF-2-alpha kinase GCN2
COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F
451.842
2.5946
120.09
4
30
2
7
0.584732
6n3v
1.45
2,019
KB7
A
201
kd
=
2.45
uM
-5.610834
MOAD
Kd=2.45uM
P49773,P49773
Histidine triad nucleotide-binding protein 1,Histidine triad nucleotide-binding protein 1
CCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
354.323
-1.9329
177.61
4
25
5
10
0.417837
6n3w
1.75
2,019
KBJ
A
201
kd
=
1.56
uM
-5.806875
MOAD
Kd=1.56uM
P49773,P49773
Histidine triad nucleotide-binding protein 1,Histidine triad nucleotide-binding protein 1
Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCCc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
430.421
-0.7101
177.61
6
31
5
10
0.337776
6n3x
1.1
2,019
KBD
A
201
kd
=
8.09
uM
-5.092051
MOAD
Kd=8.09uM
P49773,P49773
Histidine triad nucleotide-binding protein 1,Histidine triad nucleotide-binding protein 1
Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
416.394
-0.7526
177.61
5
30
5
10
0.357717
6n3y
1.8
2,019
HHJ
A
201
kd
=
3.65
uM
-5.437707
MOAD
Kd=3.65uM
P49773,P49773
Histidine triad nucleotide-binding protein 1,Histidine triad nucleotide-binding protein 1
Nc1nc(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2[nH]1
469.458
-0.2288
193.4
6
34
6
10
0.221132
6n3z
2.238
2,019
KC4
A
401
ic50
=
259.3
nM
-6.586197
MOAD
ic50=259.3nM
G0R7E2
Epoxide hydrolase TrEH
CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
451.445
4.4565
88.69
6
32
3
4
0.605331
6n48
3.2
2,019
P0G
A
1401
ec50
=
0.1
nM
-10
BindingDB
EC50=0.100000nM
P07550
Endolysin,Beta-2 adrenergic receptor,Beta-2 adrenergic receptor chimera
Cc1ccccc1CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c2c1OCC(=O)N2
371.457
1.64962
95.4
6
27
4
4
0.580843
6n4e
1.65
2,019
KCD
A
202
ic50
=
9.9
nM
-8.004365
MOAD
ic50=9.9nM
O60760
Hematopoietic prostaglandin D synthase
CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1
378.419
3.8957
71.45
5
27
2
4
0.827913
6n50
3.751
2,019
QUS
A
603
ki
>=
10,000
nM
-5
BindingDB
Ki=>10000nM,EC50=630nM
P41594
Metabotropic glutamate receptor 5
[NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-]
189.127
-4.51
135.77
3
13
2
6
0.493327
6n50
3.751
2,019
QUS
B
602
ki
>=
10,000
nM
-5
BindingDB
Ki=>10000nM,EC50=630nM
P41594
Metabotropic glutamate receptor 5
[NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-]
189.127
-4.51
135.77
3
13
2
6
0.493327
6n50
3.751
2,019
QUS
C
603
ki
>=
10,000
nM
-5
BindingDB
Ki=>10000nM,EC50=630nM
P41594
Metabotropic glutamate receptor 5
[NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-]
189.127
-4.51
135.77
3
13
2
6
0.493327
6n51
NMR
2,019
QUS
A
903
ki
>=
10,000
nM
-5
BindingDB
Ki=>10000nM,EC50=630nM
P41594
Metabotropic glutamate receptor 5
[NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-]
189.127
-4.51
135.77
3
13
2
6
0.493327
6n51
NMR
2,019
QUS
B
903
ki
>=
10,000
nM
-5
BindingDB
Ki=>10000nM,EC50=630nM
P41594
Metabotropic glutamate receptor 5
[NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-]
189.127
-4.51
135.77
3
13
2
6
0.493327
6n5f
1.93
2,019
KJ1
A
401
ic50
=
138.8
nM
-6.857611
MOAD
ic50=138.8nM
G0R7E2
Epoxide hydrolase TrEH
CCCCCCCCC(=O)NCCCCCCCC(N)=O
298.471
3.6791
72.19
15
21
2
2
0.452634
6n5h
1.717
2,019
AUB
A
401
ic50
=
357.9
nM
-6.446238
MOAD
ic50=357.9nM
G0R7E2
Epoxide hydrolase TrEH
O=C(N[C@H]1CC[C@H](Oc2ccc(C(=O)[O-])cc2)CC1)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
411.522
3.0081
90.49
5
30
2
4
0.7793
6n69
2.0
2,019
KDV
A
202
ic50
=
220,000
nM
-3.657577
MOAD
ic50=220000.0nM
O35543,O35543
Hematopoietic prostaglandin D synthase,Hematopoietic prostaglandin D synthase
N#Cc1cnc2ccccc2c1
154.172
2.10648
36.68
0
12
0
2
0.582262
6n69
2.0
2,019
KDV
B
202
ic50
=
220,000
nM
-3.657577
MOAD
ic50=220000.0nM
O35543,O35543
Hematopoietic prostaglandin D synthase,Hematopoietic prostaglandin D synthase
N#Cc1cnc2ccccc2c1
154.172
2.10648
36.68
0
12
0
2
0.582262
6n6o
2.6
2,019
KE7
A
801
ic50
=
0.7
nM
-9.154902
BindingDB
IC50=0.700000nM
P33981
Dual specificity protein kinase TTK
C[C@@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F
555.985
5.4587
112.6
7
38
3
7
0.354754
6n77
1.64
2,019
KEJ
A
1201
ki
=
0.57
nM
-9.244125
MOAD
Ki=0.57nM
P23458
Tyrosine-protein kinase JAK1
COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
382.811
3.0441
86.34
4
27
1
7
0.585892
6n77
1.64
2,019
KEJ
B
1202
ki
=
0.57
nM
-9.244125
MOAD
Ki=0.57nM
P23458
Tyrosine-protein kinase JAK1
COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
382.811
3.0441
86.34
4
27
1
7
0.585892
6n78
1.83
2,019
KEP
A
1201
ki
=
0.21
nM
-9.677781
MOAD
Ki=0.21nM
P23458
Tyrosine-protein kinase JAK1
Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
418.791
3.6369
86.34
5
29
1
7
0.53448
6n79
2.27
2,019
KES
A
1201
ki
=
0.21
nM
-9.677781
MOAD
Ki=0.21nM
P23458
Tyrosine-protein kinase JAK1
O=C(Nc1cn[nH]c1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
404.764
3.6265
97.2
5
28
2
6
0.529135
6n7a
1.33
2,019
KEV
A
1203
ki
=
4.3
nM
-8.366532
MOAD
Ki=4.3nM
P23458
Tyrosine-protein kinase JAK1
COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2cn(C)nc12
396.838
3.2831
86.86
4
28
1
7
0.571637
6n7a
1.33
2,019
KEV
B
1202
ki
=
4.3
nM
-8.366532
MOAD
Ki=4.3nM
P23458
Tyrosine-protein kinase JAK1
COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2cn(C)nc12
396.838
3.2831
86.86
4
28
1
7
0.571637
6n7b
1.81
2,019
KEY
A
1201
ki
=
0.6
nM
-9.221849
MOAD
Ki=0.6nM
P23458
Tyrosine-protein kinase JAK1
COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2cn[nH]c12
382.811
3.2727
97.72
4
27
2
6
0.564137
6n7c
1.69
2,019
KF1
A
1201
ki
=
0.67
nM
-9.173925
MOAD
Ki=0.67nM
P23458
Tyrosine-protein kinase JAK1
COc1cc2ccccc2cc1-c1[nH]ncc1NC(=O)c1cnn2cccnc12
384.399
3.5335
97.2
4
29
2
6
0.493992
6n7c
1.69
2,019
KF1
B
1202
ki
=
0.67
nM
-9.173925
MOAD
Ki=0.67nM
P23458
Tyrosine-protein kinase JAK1
COc1cc2ccccc2cc1-c1[nH]ncc1NC(=O)c1cnn2cccnc12
384.399
3.5335
97.2
4
29
2
6
0.493992
6n7d
1.78
2,019
KF4
A
1201
ki
=
0.3
nM
-9.522879
MOAD
Ki=0.3nM
P23458
Tyrosine-protein kinase JAK1
COc1cc2[nH]ncc2cc1-c1[nH]ncc1NC(=O)c1cnn2cccnc12
374.364
2.2566
125.88
4
28
3
7
0.442914
6n7y
2.0
2,019
KFA
F
402
ic50
=
7.7
uM
-5.113509
MOAD
ic50=7.7uM
P14324
Farnesyl pyrophosphate synthase
Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)([O-])[O-])ncnc3s2)cc1
423.434
3.56112
101
6
29
1
7
0.476058
6n7z
2.55
2,019
KF7
F
402
ic50
=
2,800
nM
-5.552842
BindingDB
IC50=2800nM
P14324
Farnesyl pyrophosphate synthase
Cc1ccc(-c2cc3c(N[C@H](Cc4ccccc4)P(=O)([O-])[O-])ncnc3s2)cc1
423.434
3.56112
101
6
29
1
7
0.476058
6n82
2.0
2,019
YF7
F
403
ic50
=
1.1
uM
-5.958607
MOAD
ic50=1.1uM
P14324
Farnesyl pyrophosphate synthase
Cc1ccc(-c2cc3c(N[C@H](Cc4cccc(F)c4)P(=O)([O-])[O-])ncnc3s2)cc1Cl
475.869
4.35362
101
6
31
1
7
0.415877
6n82
2.0
2,019
YF7
F
402
ic50
=
1.1
uM
-5.958607
MOAD
ic50=1.1uM
P14324
Farnesyl pyrophosphate synthase
Cc1ccc(-c2cc3c(N[C@H](Cc4cccc(F)c4)P(=O)([O-])[O-])ncnc3s2)cc1Cl
475.869
4.35362
101
6
31
1
7
0.415877
6n83
2.0
2,019
YL6
F
401
ic50
=
0.54
uM
-6.267606
MOAD
ic50=0.54uM
P14324
Farnesyl pyrophosphate synthase
Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)([O-])[O-])ncnc3s2)cc1Cl
475.869
4.35362
101
6
31
1
7
0.415877
6n8x
1.49484474369
2,019
KFY
A
301
kd
=
2
uM
-5.69897
MOAD
Kd=2.0uM
P07900
Heat shock protein HSP 90-alpha
C/C=C/Cn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
369.425
2.6012
97.31
7
27
1
8
0.639333
6n8y
1.55390799533
2,019
KFY
A
301
kd
=
4.2
uM
-5.376751
MOAD
Kd=4.2uM
P08238
Heat shock protein HSP 90-beta
CC=CCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
369.425
2.6012
97.31
7
27
1
8
0.639333
6n95
1.798
2,019
YXR
A
302
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506
6n95
1.798
2,019
YXS
A
301
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506
6n95
1.798
2,019
YXS
B
301
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506
6n95
1.798
2,019
YXR
B
302
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506
6n95
1.798
2,019
YXS
C
301
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506
6n95
1.798
2,019
YXR
C
302
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506