Datasets:
StructureCloud
/
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
7c44
1.65
2,020
NUT
A
201
ic50
>=
10,000
nM
-5
BindingDB
IC50=>10000nM
O15151
Protein Mdm4
COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
581.5
5.8858
83.47
6
40
1
5
0.394015
7c4s
3.2
2,021
S1P
A
1001
ic50
=
0.66
nM
-9.180456
BindingDB
EC50=1.2nM,IC50=0.66nM
Q99500
Sphingosine 1-phosphate receptor 3
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-]
378.47
2.0604
120.29
17
25
2
5
0.227956
7c4s
3.2
2,021
S1P
B
401
ic50
=
0.66
nM
-9.180456
BindingDB
EC50=1.2nM,IC50=0.66nM
Q99500
Sphingosine 1-phosphate receptor 3
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-]
378.47
2.0604
120.29
17
25
2
5
0.227956
7c5e
1.75
2,020
FUM
A
802
kd
=
8.4
nM
-8.075721
MOAD
Kd=8.4nM
Q9Z2X8
Kelch-like ECH-associated protein 1
O=C([O-])/C=C/C(=O)[O-]
114.056
-2.9576
80.26
2
8
0
4
0.359102
7c60
1.95
2,020
NF3
A
801
kd
=
27
nM
-7.568636
MOAD
Kd=27.0nM
Q9Z2X8
Kelch-like ECH-associated protein 1
CCOC(=O)/C=C/C(=O)[O-]
143.118
-1.1444
66.43
3
10
0
4
0.369525
7c6b
1.7
2,020
K2R
A
601
kd
=
42
uM
-4.376751
MOAD
Kd=42.0uM
Q9UKV8,Q9UKV8
Protein argonaute-2,Protein argonaute-2
O=C([O-])CCc1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1
477.346
-2.3597
205.84
8
33
2
13
0.326843
7c6b
1.7
2,020
K2R
B
601
kd
=
42
uM
-4.376751
MOAD
Kd=42.0uM
Q9UKV8
Protein argonaute-2
O=C([O-])CCc1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1
477.346
-2.3597
205.84
8
33
2
13
0.326843
7c6b
1.7
2,020
K2R
C
601
kd
=
42
uM
-4.376751
MOAD
Kd=42.0uM
Q9UKV8
Protein argonaute-2
O=C([O-])CCc1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1
477.346
-2.3597
205.84
8
33
2
13
0.326843
7c7g
1.86
2,020
FJR
A
402
ic50
=
27
nM
-7.568636
MOAD
ic50=27.0nM
P42330
Aldo-keto reductase family 1 member C3
Cc1ccc(NC(=O)c2cc3cccc(O)c3oc2=N)cc1
294.31
3.17859
86.32
2
22
3
4
0.678129
7c7g
1.86
2,020
FJR
B
402
ic50
=
27
nM
-7.568636
MOAD
ic50=27.0nM
P42330
Aldo-keto reductase family 1 member C3
Cc1ccc(NC(=O)c2cc3cccc(O)c3oc2=N)cc1
294.31
3.17859
86.32
2
22
3
4
0.678129
7c7n
2.3
2,020
FKR
A
301
ic50
=
0.36
nM
-9.443697
MOAD
ic50=0.36nM
P0AES6
DNA gyrase subunit B
CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)c(=O)[nH]c12
354.317
1.3247
114.12
4
26
3
5
0.653848
7c7o
1.8
2,020
FKU
A
301
ic50
=
0.52
nM
-9.283997
MOAD
ic50=0.52nM
P0AES6
DNA gyrase subunit B
CNc1cc(F)cc2c(NCCC[NH3+])c(C(=O)Nc3ccc(C(=O)[O-])cc3)c(=O)[nH]c12
427.436
0.3686
153.79
8
31
5
6
0.327365
7c7q
NMR
2,020
2C0
A
1007
ki
=
6,000
nM
-5.221849
BindingDB
EC50=1000nM,Ki=6000nM
Q9UBS5
Gamma-aminobutyric acid type B receptor subunit 1
[NH3+]C[C@H](CC(=O)[O-])c1ccc(Cl)cc1
213.664
-0.1945
67.77
4
14
1
2
0.75324
7c9i
NMR
2,021
FTO
B
502
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
P49768
Presenilin-1
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
672.867
4.476
159.85
17
49
5
6
0.142276
7ca3
NMR
2,020
FN0
B
902
ec50
=
1,900
nM
-5.721246
BindingDB
EC50=1900nM
Q9UBS5,O75899
Gamma-aminobutyric acid type B receptor subunit 1,Gamma-aminobutyric acid type B receptor subunit 2
CC(C)(C)c1cc(C(C)(C)C)c2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2
330.346
3.9505
46.53
0
23
1
3
0.578624
7ca8
2.45
2,021
FNO
A
301
ic50
=
15,750
nM
-4.802719
BindingDB
IC50=15750nM,EC50=4670nM
P0DTD1
3C-like proteinase
CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
288.299
2.1204
94.83
3
21
3
5
0.584707
7cat
2.5
1,985
NDP
A
508
kd
<
10
nM
-8
MOAD
Kd<10.0nM
P00432
CATALASE
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
741.393
-5.0974
375.47
13
48
5
23
0.119838
7cat
2.5
1,985
NDP
B
508
kd
<
10
nM
-8
MOAD
Kd<10.0nM
P00432
CATALASE
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
741.393
-5.0974
375.47
13
48
5
23
0.119838
7cbg
2.5
2,020
FQL
A
701
ic50
=
0.5
uM
-6.30103
MOAD
ic50=0.5uM
V7II86
Threonine--tRNA ligase
C[NH2+][C@H](C(=O)NC/C=C/Cn1cnc2cc(Cl)c(Cl)cc2c1=O)[C@@H](C)O
400.286
0.3183
100.83
7
26
3
5
0.583032
7cbg
2.5
2,020
FQL
B
701
ic50
=
0.5
uM
-6.30103
MOAD
ic50=0.5uM
V7II86
Threonine--tRNA ligase
C[NH2+][C@H](C(=O)NC/C=C/Cn1cnc2cc(Cl)c(Cl)cc2c1=O)[C@@H](C)O
400.286
0.3183
100.83
7
26
3
5
0.583032
7cbq
1.59
2,021
A9L
A
511
ic50
=
74
nM
-7.130768
BindingDB
IC50=74nM
Q08499
cAMP-specific 3',5'-cyclic phosphodiesterase 4D
CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
460.508
2.4342
119.08
8
32
1
7
0.601051
7cbq
1.59
2,021
A9L
B
507
ic50
=
74
nM
-7.130768
BindingDB
IC50=74nM
Q08499
cAMP-specific 3',5'-cyclic phosphodiesterase 4D
CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
460.508
2.4342
119.08
8
32
1
7
0.601051
7cfm
NMR
2,020
FWX
R
401
ec50
=
2.5
nM
-8.60206
BindingDB
EC50=2.5nM
Q8TDU6
G-protein coupled bile acid receptor 1
CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)C)cc1)CC2
395.507
2.6482
101.21
7
29
2
5
0.750452
7cfn
NMR
2,020
FX0
R
403
ec50
=
3,440
nM
-5.463442
BindingDB
EC50=3440nM
Q8TDU6
G-protein coupled bile acid receptor 1
CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
449.652
2.9961
100.82
5
32
3
5
0.598991
7cfn
NMR
2,020
FX0
R
401
ec50
=
3,440
nM
-5.463442
BindingDB
EC50=3440nM
P63092,Q8TDU6
Guanine nucleotide-binding protein G(s) subunit alpha isoforms short,G-protein coupled bile acid receptor 1
CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
449.652
2.9961
100.82
5
32
3
5
0.598991
7ci4
2.0
2,020
FXU
A
1300
ic50
=
8.97
uM
-5.047208
MOAD
ic50=8.97uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CS(=O)(=O)CC[C@@H]([NH3+])C(=O)Nc1cccc(OC(F)(F)F)c1
341.331
0.5689
100.11
6
22
2
4
0.789848
7ci4
2.0
2,020
FXU
B
1300
ic50
=
8.97
uM
-5.047208
MOAD
ic50=8.97uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CS(=O)(=O)CC[C@@H]([NH3+])C(=O)Nc1cccc(OC(F)(F)F)c1
341.331
0.5689
100.11
6
22
2
4
0.789848
7ci5
2.5
2,020
FXX
A
301
ic50
=
5.69
uM
-5.244888
MOAD
ic50=5.69uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
[NH3+][C@H](CC(=O)[O-])C(=O)Nc1cccc(OC(F)(F)F)c1
292.213
-0.7258
106.1
5
20
2
4
0.746134
7ci5
2.5
2,020
FXX
B
301
ic50
=
5.69
uM
-5.244888
MOAD
ic50=5.69uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
[NH3+][C@H](CC(=O)[O-])C(=O)Nc1cccc(OC(F)(F)F)c1
292.213
-0.7258
106.1
5
20
2
4
0.746134
7ci5
2.5
2,020
FXX
C
301
ic50
=
5.69
uM
-5.244888
MOAD
ic50=5.69uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
[NH3+][C@H](CC(=O)[O-])C(=O)Nc1cccc(OC(F)(F)F)c1
292.213
-0.7258
106.1
5
20
2
4
0.746134
7ci5
2.5
2,020
FXX
D
301
ic50
=
5.69
uM
-5.244888
MOAD
ic50=5.69uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
[NH3+][C@H](CC(=O)[O-])C(=O)Nc1cccc(OC(F)(F)F)c1
292.213
-0.7258
106.1
5
20
2
4
0.746134
7ci7
2.1
2,020
FY9
A
1300
ic50
=
0.00603
uM
-8.219683
MOAD
ic50=0.00603uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CS(=O)(=O)C[C@H](O)[C@@H]([NH3+])C(=O)N1CCC(Cc2ccc(C#Cc3ccc(CO)cc3)cc2)CC1
485.626
0.3758
122.55
7
34
3
5
0.489484
7ci9
1.9
2,020
FYL
A
1300
ic50
=
20
nM
-7.69897
MOAD
ic50=20.0nM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCC([NH3+])(CO)CO)cc2)on1
413.454
-0.2834
141.41
8
30
4
8
0.372104
7cic
1.78
2,020
FZ0
A
301
ic50
=
54.9
uM
-4.260428
MOAD
ic50=54.9uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
[NH3+]CC(=O)Nc1cccc(OC(F)(F)F)c1
235.185
0.7656
65.97
3
16
2
2
0.81202
7cic
1.78
2,020
FZ0
B
301
ic50
=
54.9
uM
-4.260428
MOAD
ic50=54.9uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
[NH3+]CC(=O)Nc1cccc(OC(F)(F)F)c1
235.185
0.7656
65.97
3
16
2
2
0.81202
7cid
2.49
2,020
FZ3
A
301
ic50
=
125
uM
-3.90309
MOAD
ic50=125.0uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
Clc1ccc(CCCn2ccnc2)cc1
220.703
3.1693
17.82
4
15
0
2
0.774119
7cie
2.15
2,020
FZ6
A
301
ic50
=
12.8
uM
-4.89279
MOAD
ic50=12.8uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
[NH3+][C@H](CO)C(=O)Nc1cccc(OC(F)(F)F)c1
265.211
0.1265
86.2
4
18
3
3
0.722728
7cie
2.15
2,020
FZ6
B
301
ic50
=
12.8
uM
-4.89279
MOAD
ic50=12.8uM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
[NH3+][C@H](CO)C(=O)Nc1cccc(OC(F)(F)F)c1
265.211
0.1265
86.2
4
18
3
3
0.722728
7cjm
3.2
2,020
TTT
B
401
kd
=
2,700
nM
-5.568636
BindingDB
IC50=1610nM,Kd=2700nM,EC50=27600nM
P0DTD1
Non-structural protein 3
Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
304.393
4.22142
55.12
3
23
2
2
0.711735
7ckw
NMR
2,021
G3C
R
501
kd
=
28
nM
-7.552842
BindingDB
Ki=17nM,Kd=28nM,EC50=32nM
P21728
D(1A) dopamine receptor
Oc1ccc([C@H]2C[NH2+]CCc3c2cc(O)c(O)c3Cl)cc1
306.769
1.7082
77.3
1
21
4
3
0.605805
7ckx
NMR
2,021
G3O
R
501
ki
=
21
nM
-7.677781
BindingDB
Ki=21nM
P21728
D(1A) dopamine receptor
[NH3+]C[C@@H]1O[C@H]([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)Cc2c1ccc(O)c2O
330.448
2.5385
77.33
2
24
3
3
0.729358
7cky
NMR
2,021
G3U
R
502
ki
=
18.6
nM
-7.730487
BindingDB
Ki=18.6nM,EC50=5.3nM
P21728
D(1A) dopamine receptor
Cc1cc(Oc2ncccc2OC(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
389.358
3.14614
86.21
5
28
1
6
0.724542
7ckz
NMR
2,021
LDP
R
502
kd
=
2,500
nM
-5.60206
BindingDB
Ki=4470nM,EC50=100nM,Kd=2500nM
P21728
D(1A) dopamine receptor
[NH3+]CCc1ccc(O)c(O)c1
154.189
-0.1178
68.1
2
11
3
2
0.519806
7cl1
3.2
2,021
8L9
A
403
ec50
=
5,700
nM
-5.244125
BindingDB
EC50=5700nM
Q8N6T7
NAD-dependent protein deacetylase sirtuin-6
Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)[O-]
611.274
4.16852
132.47
7
34
2
6
0.412575
7cmd
2.59
2,020
TTT
A
601
kd
=
2,700
nM
-5.568636
BindingDB
IC50=1610nM,Kd=2700nM,EC50=27600nM
P0DTD1
Non-structural protein 3
Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
304.393
4.22142
55.12
3
23
2
2
0.711735
7cmd
2.59
2,020
TTT
B
502
kd
=
2,700
nM
-5.568636
BindingDB
IC50=1610nM,Kd=2700nM,EC50=27600nM
P0DTD1
Non-structural protein 3
Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
304.393
4.22142
55.12
3
23
2
2
0.711735
7cmd
2.59
2,020
TTT
C
601
kd
=
2,700
nM
-5.568636
BindingDB
IC50=1610nM,Kd=2700nM,EC50=27600nM
P0DTD1,P0DTD1
Non-structural protein 3,Non-structural protein 3
Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
304.393
4.22142
55.12
3
23
2
2
0.711735
7cmd
2.59
2,020
TTT
D
601
kd
=
2,700
nM
-5.568636
BindingDB
IC50=1610nM,Kd=2700nM,EC50=27600nM
P0DTD1,P0DTD1
Non-structural protein 3,Non-structural protein 3
Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
304.393
4.22142
55.12
3
23
2
2
0.711735
7cmw
2.7
2,020
DS9
A
1101
ic50
=
900
nM
-6.045757
BindingDB
IC50=900nM
P09874
Poly [ADP-ribose] polymerase 1
C[C@]12CCC[N@H+]1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
299.329
0.662
61.69
0
22
3
2
0.65747
7cmw
2.7
2,020
DS9
B
1101
ic50
=
900
nM
-6.045757
BindingDB
IC50=900nM
P09874,P09874
Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1
C[C@]12CCC[N@H+]1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
299.329
0.662
61.69
0
22
3
2
0.65747
7cpa
2.0
1,994
FVF
A
309
ki
=
11
fM
-13.958607
MOAD
Ki=11.0fM
P00730
CARBOXYPEPTIDASE A
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@@](=O)([O-])O[C@@H](Cc1ccccc1)C(=O)[O-]
580.574
2.5536
156.92
14
41
2
8
0.275623
7cr1
NMR
2,020
GB9
A
801
ec50
=
980
nM
-6.008774
BindingDB
EC50=980nM
O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
O=C(Nc1ccc(Cl)nc1)c1ccc(F)cc1
250.66
3.1264
41.99
2
17
1
2
0.832358
7cr1
NMR
2,020
GB9
B
801
ec50
=
980
nM
-6.008774
BindingDB
EC50=980nM
O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
O=C(Nc1ccc(Cl)nc1)c1ccc(F)cc1
250.66
3.1264
41.99
2
17
1
2
0.832358
7cr1
NMR
2,020
GB9
C
801
ec50
=
980
nM
-6.008774
BindingDB
EC50=980nM
O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
O=C(Nc1ccc(Cl)nc1)c1ccc(F)cc1
250.66
3.1264
41.99
2
17
1
2
0.832358
7cr1
NMR
2,020
GB9
D
801
ec50
=
980
nM
-6.008774
BindingDB
EC50=980nM
O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
O=C(Nc1ccc(Cl)nc1)c1ccc(F)cc1
250.66
3.1264
41.99
2
17
1
2
0.832358
7cr2
NMR
2,020
FBX
A
801
ec50
=
350
nM
-6.455932
BindingDB
EC50=350nM
O43526,O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
303.337
3.5884
76.38
5
22
3
4
0.737775
7cr2
NMR
2,020
FBX
B
801
ec50
=
350
nM
-6.455932
BindingDB
EC50=350nM
O43526,O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
303.337
3.5884
76.38
5
22
3
4
0.737775
7cr2
NMR
2,020
FBX
C
801
ec50
=
350
nM
-6.455932
BindingDB
EC50=350nM
O43526,O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
303.337
3.5884
76.38
5
22
3
4
0.737775
7cr2
NMR
2,020
FBX
D
801
ec50
=
350
nM
-6.455932
BindingDB
EC50=350nM
O43526,O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
303.337
3.5884
76.38
5
22
3
4
0.737775
7cr7
NMR
2,020
FBX
A
1001
ec50
=
350
nM
-6.455932
BindingDB
EC50=350nM
O43526,O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
303.337
3.5884
76.38
5
22
3
4
0.737775
7cr7
NMR
2,020
FBX
B
1001
ec50
=
350
nM
-6.455932
BindingDB
EC50=350nM
O43526,O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
303.337
3.5884
76.38
5
22
3
4
0.737775
7cr7
NMR
2,020
FBX
D
1001
ec50
=
350
nM
-6.455932
BindingDB
EC50=350nM
O43526,O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
303.337
3.5884
76.38
5
22
3
4
0.737775
7cr7
NMR
2,020
FBX
G
1001
ec50
=
350
nM
-6.455932
BindingDB
EC50=350nM
O43526,O43526,O43526
Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2,Potassium voltage-gated channel subfamily KQT member 2
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
303.337
3.5884
76.38
5
22
3
4
0.737775
7cx2
NMR
2,021
P2E
R
401
ki
=
4.9
nM
-8.309804
BindingDB
Ki=4.9nM,IC50=2.6nM,EC50=331nM
P43116
Prostaglandin E2 receptor EP2 subtype
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)[O-]
351.463
1.9164
97.66
12
25
2
5
0.413408
7d42
2.697
2,020
GWF
A
501
ec50
=
0.2
nM
-9.69897
BindingDB
EC50=0.200000nM
Q96RI1
Bile acid receptor
O=C([O-])c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
602.586
5.9465
100.75
8
42
0
9
0.228403
7d4q
NMR
2,021
GWR
A
806
ic50
=
9.3
nM
-8.031517
BindingDB
IC50=9.3nM
Q9UL62,Q9UL62
Short transient receptor potential channel 5,Short transient receptor potential channel 5
Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1
475.332
3.4265
91.28
7
32
1
8
0.442498
7d4q
NMR
2,021
GWR
B
806
ic50
=
9.3
nM
-8.031517
BindingDB
IC50=9.3nM
Q9UL62,Q9UL62
Short transient receptor potential channel 5,Short transient receptor potential channel 5
Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1
475.332
3.4265
91.28
7
32
1
8
0.442498
7d4q
NMR
2,021
GWR
C
806
ic50
=
9.3
nM
-8.031517
BindingDB
IC50=9.3nM
Q9UL62,Q9UL62
Short transient receptor potential channel 5,Short transient receptor potential channel 5
Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1
475.332
3.4265
91.28
7
32
1
8
0.442498
7d4q
NMR
2,021
GWR
D
806
ic50
=
9.3
nM
-8.031517
BindingDB
IC50=9.3nM
Q9UL62,Q9UL62
Short transient receptor potential channel 5,Short transient receptor potential channel 5
Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1
475.332
3.4265
91.28
7
32
1
8
0.442498
7d5l
2.15
2,020
GXO
A
402
ic50
=
4.8
nM
-8.318759
MOAD
ic50=4.8nM
A0A0B4WYC6,A0A0B4WYC6
NS3/4A Protease,NS3/4A Protease
CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
853.933
5.4423
182.33
9
59
3
10
0.217095
7d5l
2.15
2,020
GXO
B
402
ic50
=
4.8
nM
-8.318759
MOAD
ic50=4.8nM
A0A0B4WYC6,A0A0B4WYC6,A0A0B4WYC6
NS3/4A Protease,NS3/4A Protease,NS3/4A Protease
CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
853.933
5.4423
182.33
9
59
3
10
0.217095
7d5l
2.15
2,020
GXO
D
402
ic50
=
4.8
nM
-8.318759
MOAD
ic50=4.8nM
A0A0B4WYC6,A0A0B4WYC6,A0A0B4WYC6
NS3/4A Protease,NS3/4A Protease,NS3/4A Protease
CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
853.933
5.4423
182.33
9
59
3
10
0.217095
7d5l
2.15
2,020
GXO
E
402
ic50
=
4.8
nM
-8.318759
MOAD
ic50=4.8nM
A0A0B4WYC6,A0A0B4WYC6
NS3/4A Protease,NS3/4A Protease
CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
853.933
5.4423
182.33
9
59
3
10
0.217095
7d7l
2.11
2,021
GXU
A
404
ic50
=
13,600
nM
-4.866461
BindingDB
IC50=13600nM
P0DTD1,P0DTD1
Non-structural protein 3,Non-structural protein 3
COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O
363.397
1.34412
77.96
5
27
0
6
0.500258
7d7l
2.11
2,021
GXU
A
403
ic50
=
13,600
nM
-4.866461
BindingDB
IC50=13600nM
P0DTD1,P0DTD1
Non-structural protein 3,Non-structural protein 3
COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O
363.397
1.34412
77.96
5
27
0
6
0.500258
7d7l
2.11
2,021
GXU
B
404
ic50
=
13,600
nM
-4.866461
BindingDB
IC50=13600nM
P0DTD1,P0DTD1
Non-structural protein 3,Non-structural protein 3
COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O
363.397
1.34412
77.96
5
27
0
6
0.500258
7d7l
2.11
2,021
GXU
B
403
ic50
=
13,600
nM
-4.866461
BindingDB
IC50=13600nM
P0DTD1,P0DTD1
Non-structural protein 3,Non-structural protein 3
COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O
363.397
1.34412
77.96
5
27
0
6
0.500258
7d7l
2.11
2,021
GXU
B
405
ic50
=
13,600
nM
-4.866461
BindingDB
IC50=13600nM
P0DTD1,P0DTD1
Non-structural protein 3,Non-structural protein 3
COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O
363.397
1.34412
77.96
5
27
0
6
0.500258
7d7m
NMR
2,020
P2E
A
401
ki
=
0.79
nM
-9.102373
BindingDB
Ki=0.79nM,EC50=3nM,IC50=0.700000nM
P35408
Prostaglandin E2 receptor EP4 subtype,Prostaglandin E2 receptor EP4 subtype
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)[O-]
351.463
1.9164
97.66
12
25
2
5
0.413408
7d7u
2.0
2,020
8BR
A
601
kd
=
100
uM
-4
MOAD
Kd=100.0uM
Q9UKV8
Protein argonaute-2
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
424.104
-2.3645
191.73
4
24
3
12
0.351177
7d7u
2.0
2,020
8BR
B
601
kd
=
100
uM
-4
MOAD
Kd=100.0uM
Q9UKV8,Q9UKV8,Q9UKV8
Protein argonaute-2,Protein argonaute-2,Protein argonaute-2
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
424.104
-2.3645
191.73
4
24
3
12
0.351177
7d7u
2.0
2,020
8BR
C
601
kd
=
100
uM
-4
MOAD
Kd=100.0uM
Q9UKV8,Q9UKV8
Protein argonaute-2,Protein argonaute-2
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
424.104
-2.3645
191.73
4
24
3
12
0.351177
7d8x
NMR
2,021
FTO
B
504
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
P49768
Presenilin-1
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
672.867
4.476
159.85
17
49
5
6
0.142276
7d8x
NMR
2,021
GZR
B
502
ic50
=
64
nM
-7.19382
BindingDB
IC50=64nM,EC50=83nM
Q92542,P49768
Nicastrin,Presenilin-1
COc1cc(C=C2CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
419.5
5.09542
47.36
5
31
0
4
0.541058
7dcz
2.3
2,021
H3C
A
406
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
P56817
Beta-secretase 1
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=[NH+]1
368.417
1.21568
105.77
3
26
3
5
0.755273
7dfl
NMR
2,021
HSM
R
900
ki
=
6,000
nM
-5.221849
BindingDB
EC50=190nM,Ki=6000nM
P35367
Histamine H1 receptor
[NH3+]CCc1c[nH]cn1
112.156
-0.8059
56.32
2
8
2
1
0.516436
7dge
NMR
2,021
QUS
A
901
ki
=
10
nM
-8
BindingDB
Ki=10nM
Q13255
Metabotropic glutamate receptor 1
[NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-]
189.127
-4.51
135.77
3
13
2
6
0.493327
7dhi
NMR
2,020
68H
R
401
kd
=
1,400
nM
-5.853872
BindingDB
Kd=1400nM,Ki=510nM,IC50=980nM,EC50=19nM
P07550
Beta-2 adrenergic receptor
CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1
240.323
0.2798
77.3
4
17
4
3
0.610309
7dhr
NMR
2,020
5FW
R
601
kd
=
130
nM
-6.886057
BindingDB
Ki=46nM,EC50=1.2nM,Kd=130nM,IC50=0.05nM
P07550
Beta-2 adrenergic receptor
CC(C)[NH2+]C[C@H](O)c1ccc(O)c(O)c1
212.269
0.103
77.3
4
15
4
3
0.534678
7dmc
2.34
2,021
H9F
A
301
ic50
=
21,068.2
nM
-4.676373
BindingDB
IC50=21068.2nM
P07900
Heat shock protein HSP 90-alpha
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
504.636
-0.0176
145.44
12
36
4
12
0.308145
7dsx
NMR
2,021
HG0
A
604
ic50
=
172
nM
-6.764472
BindingDB
IC50=172nM
P19634,P19634
Sodium/hydrogen exchanger 1,Sodium/hydrogen exchanger 1
CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
283.353
0.6271
115.61
3
19
2
3
0.62309
7dsx
NMR
2,021
HG0
B
1003
ic50
=
172
nM
-6.764472
BindingDB
IC50=172nM
P19634,P19634
Sodium/hydrogen exchanger 1,Sodium/hydrogen exchanger 1
CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
283.353
0.6271
115.61
3
19
2
3
0.62309
7du9
2.31
2,022
Q4J
A
1101
ic50
=
6,000
nM
-5.221849
BindingDB
IC50=6000nM
P07949,P07949
Proto-oncogene tyrosine-protein kinase receptor Ret,Proto-oncogene tyrosine-protein kinase receptor Ret
CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
533.612
4.20014
135.53
8
39
3
9
0.306678
7du9
2.31
2,022
Q4J
B
1101
ic50
=
6,000
nM
-5.221849
BindingDB
IC50=6000nM
P07949,P07949
Proto-oncogene tyrosine-protein kinase receptor Ret,Proto-oncogene tyrosine-protein kinase receptor Ret
CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
533.612
4.20014
135.53
8
39
3
9
0.306678
7dua
1.64
2,022
HJ0
A
1101
ic50
=
0.17
nM
-9.769551
BindingDB
IC50=0.170nM
P07949
Proto-oncogene tyrosine-protein kinase receptor Ret
Cc1cc(NC(=O)c2cn(C3(C)CC3)c3ncnc(N)c23)n[nH]1
311.349
1.80632
114.51
3
23
3
6
0.682109
7dua
1.64
2,022
HJ0
B
1101
ic50
=
0.17
nM
-9.769551
BindingDB
IC50=0.170nM
P07949
Proto-oncogene tyrosine-protein kinase receptor Ret
Cc1cc(NC(=O)c2cn(C3(C)CC3)c3ncnc(N)c23)n[nH]1
311.349
1.80632
114.51
3
23
3
6
0.682109
7e14
NMR
2,021
V6G
R
501
ec50
=
600
nM
-6.221849
BindingDB
EC50=600nM
P43220
Glucagon-like peptide 1 receptor
Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
882.973
7.44214
155.93
7
65
1
13
0.173265
7e5f
1.79
2,021
S44
A
501
ec50
=
54
nM
-7.267606
BindingDB
EC50=54nM
Q07869
Peroxisome proliferator-activated receptor alpha
CCCOc1ccc(C[C@H](CC)C(=O)[O-])cc1CNC(=O)c1ccc([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1
502.675
5.1918
78.46
11
37
1
4
0.458588
7e9g
NMR
2,021
40F
R
901
ki
=
72
nM
-7.142668
BindingDB
Ki=72nM,EC50=5.1nM,IC50=5.6nM
Q14416
Metabotropic glutamate receptor 2
[NH3+][C@@]1(C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21
184.171
-3.8771
107.9
2
13
1
4
0.473133
7e9g
NMR
2,021
HZR
R
902
ki
=
180
nM
-6.744727
BindingDB
EC50=147nM,Ki=180nM,IC50=68nM
Q14416,Q14416
Metabotropic glutamate receptor 2,Metabotropic glutamate receptor 2
CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
344.886
4.6858
25.24
5
24
0
3
0.786035