Datasets:
StructureCloud
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HiQBind

Dataset card Data Studio Files
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 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
4w5i
1.95
2,015
3GX
B
1204
ic50
=
97
nM
-7.013228
MOAD
ic50=97.0nM
Q9H2K2
Tankyrase-2
CN1CCCc2c1cc(-c1ccccc1)[nH]c2=O
240.306
2.4243
36.1
1
18
1
2
0.830667
4w63
2.8
2,015
HTB
A
605
kd
=
0.031
nM
-10.508638
BindingDB
Kd=0.031000nM,Ki=2.2nM
P04058
Acetylcholinesterase
c1ccc2oc(C[NH2+]CCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
442.627
5.9858
54.67
11
33
2
3
0.280739
4w6e
1.95
2,015
3J5
A
1402
ic50
<
0.003
uM
-8.522879
MOAD
ic50<0.003uM
O95271
Tankyrase-1
Cc1cc(N2CC[N@H+](C)[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(CO)cccc3c(=O)[nH]2)cc1
456.57
2.17602
86.55
4
34
3
5
0.438298
4w6z
2.4
2,014
ETF
A
404
ki
=
2.8
mM
-2.552842
MOAD
Ki=2.8mM
P00330,P00330
Alcohol dehydrogenase 1,Alcohol dehydrogenase 1
OCC(F)(F)F
100.039
0.541
20.23
0
6
1
1
0.470675
4w6z
2.4
2,014
8ID
A
403
kd
=
920
uM
-3.036212
MOAD
Kd=920.0uM
P00330,P00330
Alcohol dehydrogenase 1,Alcohol dehydrogenase 1
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c(I)nc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
788.318
-3.6753
323.92
11
45
6
19
0.047166
4w6z
2.4
2,014
ETF
B
404
ki
=
2.8
mM
-2.552842
MOAD
Ki=2.8mM
P00330,P00330
Alcohol dehydrogenase 1,Alcohol dehydrogenase 1
OCC(F)(F)F
100.039
0.541
20.23
0
6
1
1
0.470675
4w6z
2.4
2,014
8ID
C
403
kd
=
920
uM
-3.036212
MOAD
Kd=920.0uM
P00330,P00330
Alcohol dehydrogenase 1,Alcohol dehydrogenase 1
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c(I)nc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
788.318
-3.6753
323.92
11
45
6
19
0.047166
4w6z
2.4
2,014
ETF
C
404
ki
=
2.8
mM
-2.552842
MOAD
Ki=2.8mM
P00330,P00330
Alcohol dehydrogenase 1,Alcohol dehydrogenase 1
OCC(F)(F)F
100.039
0.541
20.23
0
6
1
1
0.470675
4w6z
2.4
2,014
ETF
D
404
ki
=
2.8
mM
-2.552842
MOAD
Ki=2.8mM
P00330,P00330
Alcohol dehydrogenase 1,Alcohol dehydrogenase 1
OCC(F)(F)F
100.039
0.541
20.23
0
6
1
1
0.470675
4w7p
2.8
2,014
3J7
A
501
ic50
=
32
nM
-7.49485
BindingDB
IC50=32nM
Q13464
Rho-associated protein kinase 1
CC(C)([NH3+])CNc1nc(-c2ccc3[nH]ncc3c2)nc2cnccc12
334.407
2.0005
107.02
4
25
3
5
0.528998
4w7p
2.8
2,014
3J7
B
501
ic50
=
32
nM
-7.49485
BindingDB
IC50=32nM
Q13464
Rho-associated protein kinase 1
CC(C)([NH3+])CNc1nc(-c2ccc3[nH]ncc3c2)nc2cnccc12
334.407
2.0005
107.02
4
25
3
5
0.528998
4w7p
2.8
2,014
3J7
C
501
ic50
=
32
nM
-7.49485
BindingDB
IC50=32nM
Q13464
Rho-associated protein kinase 1
CC(C)([NH3+])CNc1nc(-c2ccc3[nH]ncc3c2)nc2cnccc12
334.407
2.0005
107.02
4
25
3
5
0.528998
4w7p
2.8
2,014
3J7
D
501
ic50
=
32
nM
-7.49485
BindingDB
IC50=32nM
Q13464
Rho-associated protein kinase 1
CC(C)([NH3+])CNc1nc(-c2ccc3[nH]ncc3c2)nc2cnccc12
334.407
2.0005
107.02
4
25
3
5
0.528998
4w7t
1.8
2,014
3JC
A
301
ic50
=
0.9
uM
-6.045757
MOAD
ic50=0.9uM
P07900
Heat shock protein HSP 90-alpha
Cc1nc(N)nc2c1C(=O)C[C@@H](c1ccccc1)C2
253.305
2.27992
68.87
1
19
1
4
0.846125
4w93
1.352
2,015
3L9
A
503
ki
=
8
nM
-8.09691
MOAD
Ki=8.0nM
P04746
Pancreatic alpha-amylase
C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
1,229.062
-5.5178
533.18
16
86
19
33
0.028262
4w97
1.6
2,014
UCA
A
301
kd
=
0.08
uM
-7.09691
MOAD
Kd=0.08uM
P9WMB9
HTH-type transcriptional repressor KstR2
CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12
983.777
-2.1186
409.09
22
64
5
25
0.062186
4w9c
2.2
2,014
3JG
C
301
kd
=
22.2
uM
-4.653647
MOAD
Kd=22.2uM
P40337,Q15369,P40337
Von Hippel-Lindau disease tumor suppressor,Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
385.464
2.3558
95.67
5
28
2
5
0.823726
4w9c
2.2
2,014
3JG
F
301
kd
=
22.2
uM
-4.653647
MOAD
Kd=22.2uM
Q15369,P40337,P40337
Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor,Von Hippel-Lindau disease tumor suppressor
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
385.464
2.3558
95.67
5
28
2
5
0.823726
4w9c
2.2
2,014
3JG
I
301
kd
=
22.2
uM
-4.653647
MOAD
Kd=22.2uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
385.464
2.3558
95.67
5
28
2
5
0.823726
4w9c
2.2
2,014
3JG
L
301
kd
=
22.2
uM
-4.653647
MOAD
Kd=22.2uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
385.464
2.3558
95.67
5
28
2
5
0.823726
4w9d
2.2
2,014
3JK
C
301
kd
=
10.2
uM
-4.9914
MOAD
Kd=10.2uM
P40337,Q15369,P40337
Von Hippel-Lindau disease tumor suppressor,Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor
Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1
399.491
2.66422
95.67
5
29
2
5
0.805892
4w9d
2.2
2,014
3JK
F
301
kd
=
10.2
uM
-4.9914
MOAD
Kd=10.2uM
Q15369,P40337,P40337
Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor,Von Hippel-Lindau disease tumor suppressor
Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1
399.491
2.66422
95.67
5
29
2
5
0.805892
4w9d
2.2
2,014
3JK
I
301
kd
=
10.2
uM
-4.9914
MOAD
Kd=10.2uM
P40337
Von Hippel-Lindau disease tumor suppressor
Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1
399.491
2.66422
95.67
5
29
2
5
0.805892
4w9d
2.2
2,014
3JK
L
301
kd
=
10.2
uM
-4.9914
MOAD
Kd=10.2uM
P40337
Von Hippel-Lindau disease tumor suppressor
Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1
399.491
2.66422
95.67
5
29
2
5
0.805892
4w9e
2.6
2,014
3JT
C
301
kd
=
7,090
nM
-5.149354
BindingDB
Kd=7090nM
P40337,Q15369,P40337
Von Hippel-Lindau disease tumor suppressor,Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1
401.532
2.8243
82.53
5
28
2
5
0.807111
4w9e
2.6
2,014
3JT
F
301
kd
=
7,090
nM
-5.149354
BindingDB
Kd=7090nM
Q15369,P40337,P40337
Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor,Von Hippel-Lindau disease tumor suppressor
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1
401.532
2.8243
82.53
5
28
2
5
0.807111
4w9e
2.6
2,014
3JT
I
301
kd
=
7,090
nM
-5.149354
BindingDB
Kd=7090nM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1
401.532
2.8243
82.53
5
28
2
5
0.807111
4w9e
2.6
2,014
3JT
L
301
kd
=
7,090
nM
-5.149354
BindingDB
Kd=7090nM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1
401.532
2.8243
82.53
5
28
2
5
0.807111
4w9g
2.7
2,014
3JV
C
301
kd
=
6,530
nM
-5.185087
BindingDB
Kd=6530nM
P40337,Q15369,P40337
Von Hippel-Lindau disease tumor suppressor,Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor
Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1-c1cncs1
415.559
3.13272
82.53
5
29
2
5
0.785998
4w9g
2.7
2,014
3JV
F
301
kd
=
6,530
nM
-5.185087
BindingDB
Kd=6530nM
Q15369,P40337,P40337
Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor,Von Hippel-Lindau disease tumor suppressor
Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1-c1cncs1
415.559
3.13272
82.53
5
29
2
5
0.785998
4w9g
2.7
2,014
3JV
I
301
kd
=
6,530
nM
-5.185087
BindingDB
Kd=6530nM
P40337
Von Hippel-Lindau disease tumor suppressor
Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1-c1cncs1
415.559
3.13272
82.53
5
29
2
5
0.785998
4w9g
2.7
2,014
3JV
L
301
kd
=
6,530
nM
-5.185087
BindingDB
Kd=6530nM
P40337
Von Hippel-Lindau disease tumor suppressor
Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1-c1cncs1
415.559
3.13272
82.53
5
29
2
5
0.785998
4w9h
2.1
2,014
3JF
C
301
kd
=
0.185
uM
-6.732828
MOAD
Kd=0.185uM
P40337,Q15369,P40337
Von Hippel-Lindau disease tumor suppressor,Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
472.611
2.24732
111.63
6
33
3
6
0.597118
4w9h
2.1
2,014
3JF
F
301
kd
=
0.185
uM
-6.732828
MOAD
Kd=0.185uM
Q15369,P40337,P40337
Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor,Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
472.611
2.24732
111.63
6
33
3
6
0.597118
4w9h
2.1
2,014
3JF
I
301
kd
=
0.185
uM
-6.732828
MOAD
Kd=0.185uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
472.611
2.24732
111.63
6
33
3
6
0.597118
4w9h
2.1
2,014
3JF
L
301
kd
=
0.185
uM
-6.732828
MOAD
Kd=0.185uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
472.611
2.24732
111.63
6
33
3
6
0.597118
4w9i
2.4
2,014
3JS
C
301
kd
=
1.1
uM
-5.958607
MOAD
Kd=1.1uM
P40337,Q15369,P40337
Von Hippel-Lindau disease tumor suppressor,Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
472.567
0.67822
123.07
5
33
3
7
0.588157
4w9i
2.4
2,014
3JS
F
301
kd
=
1.1
uM
-5.958607
MOAD
Kd=1.1uM
Q15369,P40337,P40337
Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor,Von Hippel-Lindau disease tumor suppressor
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
472.567
0.67822
123.07
5
33
3
7
0.588157
4w9i
2.4
2,014
3JS
I
301
kd
=
1.1
uM
-5.958607
MOAD
Kd=1.1uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
472.567
0.67822
123.07
5
33
3
7
0.588157
4w9i
2.4
2,014
3JS
L
301
kd
=
1.1
uM
-5.958607
MOAD
Kd=1.1uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
472.567
0.67822
123.07
5
33
3
7
0.588157
4w9j
2.2
2,014
3JH
C
301
kd
=
0.588
uM
-6.230623
MOAD
Kd=0.588uM
P40337,Q15369,P40337
Von Hippel-Lindau disease tumor suppressor,Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
585.771
2.77822
140.73
10
41
4
7
0.338078
4w9j
2.2
2,014
3JH
F
301
kd
=
0.588
uM
-6.230623
MOAD
Kd=0.588uM
Q15369,P40337,P40337
Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor,Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
585.771
2.77822
140.73
10
41
4
7
0.338078
4w9j
2.2
2,014
3JH
I
301
kd
=
0.588
uM
-6.230623
MOAD
Kd=0.588uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
585.771
2.77822
140.73
10
41
4
7
0.338078
4w9j
2.2
2,014
3JH
L
301
kd
=
0.588
uM
-6.230623
MOAD
Kd=0.588uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
585.771
2.77822
140.73
10
41
4
7
0.338078
4w9k
2.1
2,014
3JO
C
301
kd
=
0.291
uM
-6.536107
MOAD
Kd=0.291uM
P40337,Q15369,P40337
Von Hippel-Lindau disease tumor suppressor,Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
619.788
2.97482
140.73
10
44
4
7
0.275178
4w9k
2.1
2,014
3JO
F
301
kd
=
0.291
uM
-6.536107
MOAD
Kd=0.291uM
Q15369,P40337,P40337
Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor,Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
619.788
2.97482
140.73
10
44
4
7
0.275178
4w9k
2.1
2,014
3JO
I
301
kd
=
0.291
uM
-6.536107
MOAD
Kd=0.291uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
619.788
2.97482
140.73
10
44
4
7
0.275178
4w9k
2.1
2,014
3JO
L
301
kd
=
0.291
uM
-6.536107
MOAD
Kd=0.291uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
619.788
2.97482
140.73
10
44
4
7
0.275178
4w9l
2.2
2,014
3JJ
C
301
kd
=
9.52
uM
-5.021363
MOAD
Kd=9.52uM
P40337,Q15369,P40337
Von Hippel-Lindau disease tumor suppressor,Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(C)C
585.771
2.77822
140.73
8
41
4
7
0.37563
4w9l
2.2
2,014
3JJ
F
301
kd
=
9.52
uM
-5.021363
MOAD
Kd=9.52uM
Q15369,P40337,P40337
Transcription elongation factor B polypeptide 1,Von Hippel-Lindau disease tumor suppressor,Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(C)C
585.771
2.77822
140.73
8
41
4
7
0.37563
4w9l
2.2
2,014
3JJ
I
301
kd
=
9.52
uM
-5.021363
MOAD
Kd=9.52uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(C)C
585.771
2.77822
140.73
8
41
4
7
0.37563
4w9l
2.2
2,014
3JJ
L
301
kd
=
9.52
uM
-5.021363
MOAD
Kd=9.52uM
P40337
Von Hippel-Lindau disease tumor suppressor
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(C)C
585.771
2.77822
140.73
8
41
4
7
0.37563
4w9s
1.8
2,014
3K1
A
304
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
P13166
Polymerase acidic protein
O=c1[nH]c(-c2ccc(-c3nnn[nH]3)cc2)ncc1O
256.225
0.3226
120.44
2
19
3
6
0.606935
4wa4
1.95
2,015
G39
A
501
ic50
=
0.66
nM
-9.180456
MOAD
ic50=0.66nM
I6NW33
Neuraminidase
CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O
284.356
-1.2446
106.1
6
20
2
4
0.635667
4wa5
1.95
2,015
ZMR
A
501
ic50
=
1.29
nM
-8.88941
MOAD
ic50=1.29nM
I6NW33
Neuraminidase
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]
332.313
-6.7302
202.79
6
23
7
7
0.18204
4wa9
2.2
2,015
AXI
A
9000
ki
=
3,800
pM
-8.420216
MOAD
Ki=3800.0pM
P00519
Tyrosine-protein kinase ABL1
CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
386.48
4.6391
70.67
5
28
2
4
0.524191
4wa9
2.2
2,015
AXI
B
9000
ki
=
3,800
pM
-8.420216
MOAD
Ki=3800.0pM
P00519
Tyrosine-protein kinase ABL1
CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
386.48
4.6391
70.67
5
28
2
4
0.524191
4waf
2.39
2,014
3K6
A
1101
ic50
>=
10,000
nM
-5
BindingDB
IC50=>10000nM
P42336
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
C[C@@H]1Cn2ncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2CN1c1ccnc2[nH]ccc12
436.541
3.0854
87.12
4
31
1
6
0.531253
4wcu
2.35
2,014
3KQ
A
500
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
Q08499
cAMP-specific 3',5'-cyclic phosphodiesterase 4D
COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc2ccccc2)c1OC
489.355
4.5262
86.75
10
33
1
6
0.4216
4wcu
2.35
2,014
3KQ
B
500
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
Q08499
cAMP-specific 3',5'-cyclic phosphodiesterase 4D
COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc2ccccc2)c1OC
489.355
4.5262
86.75
10
33
1
6
0.4216
4wcu
2.35
2,014
3KQ
C
500
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
Q08499
cAMP-specific 3',5'-cyclic phosphodiesterase 4D
COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc2ccccc2)c1OC
489.355
4.5262
86.75
10
33
1
6
0.4216
4wcu
2.35
2,014
3KQ
D
500
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
Q08499
cAMP-specific 3',5'-cyclic phosphodiesterase 4D
COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc2ccccc2)c1OC
489.355
4.5262
86.75
10
33
1
6
0.4216
4wdt
1.5
2,015
WDT
A
402
ic50
=
0.29
uM
-6.537602
MOAD
ic50=0.29uM
P42330
Aldo-keto reductase family 1 member C3
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)cc1O
279.273
2.1332
97.51
3
19
1
5
0.685227
4wdu
1.7
2,015
WDU
A
402
ic50
=
2.6
uM
-5.585027
MOAD
ic50=2.6uM
P42330
Aldo-keto reductase family 1 member C3
O=C(NCc1ccc(Cl)cc1)c1n[nH]c([N+](=O)[O-])c1Cl
315.116
2.5547
100.92
4
20
2
4
0.668474
4wdw
1.94
2,015
WDW
A
402
ic50
=
2,800
nM
-5.552842
BindingDB
IC50=2800nM
P42330
Aldo-keto reductase family 1 member C3
Cc1ccc2[nH]c(C(=O)N3CC=CCC3)cc2c1
240.306
2.87842
36.1
1
18
1
1
0.764362
4wdw
1.94
2,015
WDW
B
402
ic50
=
2,800
nM
-5.552842
BindingDB
IC50=2800nM
P42330
Aldo-keto reductase family 1 member C3
Cc1ccc2[nH]c(C(=O)N3CC=CCC3)cc2c1
240.306
2.87842
36.1
1
18
1
1
0.764362
4wdx
1.64
2,015
WDX
A
402
ic50
=
58
nM
-7.236572
BindingDB
IC50=58nM
P42330
Aldo-keto reductase family 1 member C3
Cc1ccc2[nH]c(C(=O)N3CCC(CCO)CC3)cc2c1
286.375
2.71092
56.33
3
21
2
2
0.911197
4wdx
1.64
2,015
WDX
B
402
ic50
=
58
nM
-7.236572
BindingDB
IC50=58nM
P42330
Aldo-keto reductase family 1 member C3
Cc1ccc2[nH]c(C(=O)N3CCC(CCO)CC3)cc2c1
286.375
2.71092
56.33
3
21
2
2
0.911197
4wet
1.63
2,015
WEF
A
201
kd
=
444
uM
-3.352617
MOAD
Kd=444.0uM
A0A0H2UL03,A0A0H2UL03
Thiol:disulfide interchange protein,Thiol:disulfide interchange protein
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
449.43
2.93392
102.35
6
31
2
6
0.602582
4wf2
2.31
2,014
BTX
A
501
kd
=
1.5
nM
-8.823909
BindingDB
Ki=87nM,Kd=1.5nM
P06709
Bifunctional ligase/repressor BirA
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
558.534
-0.7449
219.03
11
37
5
14
0.130418
4wf4
1.7
2,015
WF4
B
201
kd
=
777
uM
-3.109579
MOAD
Kd=777.0uM
A0A0H2UL03,A0A0H2UL03
Thiol:disulfide interchange protein,Thiol:disulfide interchange protein
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)[O-]
286.254
2.50082
53.02
2
19
0
4
0.851982
4wf5
1.45
2,015
WF4
A
202
kd
=
777
uM
-3.109579
MOAD
Kd=777.0uM
A0A0H2UL03,A0A0H2UL03
Thiol:disulfide interchange protein,Thiol:disulfide interchange protein
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)[O-]
286.254
2.50082
53.02
2
19
0
4
0.851982
4wf5
1.45
2,015
WF4
A
201
kd
=
777
uM
-3.109579
MOAD
Kd=777.0uM
A0A0H2UL03,A0A0H2UL03
Thiol:disulfide interchange protein,Thiol:disulfide interchange protein
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)[O-]
286.254
2.50082
53.02
2
19
0
4
0.851982
4wf6
2.6521
2,015
407
A
802
ic50
=
1,600
nM
-5.79588
BindingDB
IC50=1600nM
P15917
Lethal factor
Cc1cc(S(=O)(=O)N[C@H](C)C(=O)NO)ccc1F
276.289
0.30632
95.5
4
18
3
4
0.544414
4wg3
2.2
2,014
UWA
A
601
ic50
=
10.8
nM
-7.966576
BindingDB
IC50=10.8nM
Q9BJF5
Calmodulin-domain protein kinase 1
CCOc1ccc2ccc(-c3nn(CC(C)C)c4ncnc(N)c34)cc2c1
361.449
4.2834
78.85
5
27
1
6
0.573728
4wg4
2.3
2,014
UWB
A
601
ic50
=
19.1
nM
-7.718967
BindingDB
IC50=19.1nM
Q9BJF5
Calmodulin-domain protein kinase 1
CCOc1ccc2ccc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)cc2c1
403.51
2.6008
95.46
5
30
2
6
0.534025
4wg5
2.3
2,014
UW3
A
601
ic50
=
19
nM
-7.721246
BindingDB
IC50=19.0nM
Q9BJF5
Calmodulin-domain protein kinase 1
NC(=O)c1c(-c2cnc3cc(OC4CCC4)ccc3c2)nn(C2CCCCC2)c1N
405.502
4.2159
109.05
5
30
2
6
0.660546
4wh7
1.62
2,014
8H8
A
607
ic50
>
5
mM
-2.30103
MOAD
ic50>5.0mM
P30305
M-phase inducer phosphatase 2
N#Cc1ccc(O)cc1F
137.113
1.40298
44.02
0
10
1
2
0.586946
4wh9
1.5
2,014
3M8
A
601
ic50
=
2.2
mM
-2.657577
MOAD
ic50=2.2mM
P30305
M-phase inducer phosphatase 2
N#Cc1c(F)cc(O)cc1SCCS(=O)(=O)[O-]
276.29
1.04028
101.22
4
17
1
6
0.650945
4whu
2.11
2,015
3OT
A
4000
ic50
=
210
nM
-6.677781
BindingDB
IC50=210nM
Q92793
CREB-binding protein
COc1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CC[NH+]2CCOCC2)cccc1=O
470.593
2.7724
57.79
8
35
1
5
0.430369
4whw
1.345
2,015
3OT
A
201
ic50
=
350
nM
-6.455932
BindingDB
IC50=350nM
O60885
Bromodomain-containing protein 4
COc1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CC[NH+]2CCOCC2)cccc1=O
470.593
2.7724
57.79
8
35
1
5
0.430369
4whz
1.79
2,014
3NL
A
501
ic50
<
1
nM
-9
MOAD
ic50<1.0nM
P53779
Mitogen-activated protein kinase 10
O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn([C@H]4CC[NH2+]C4)c3)c2)c1)Nc1ccccc1Cl
491.963
3.1267
122.48
6
35
4
6
0.330697
4wi1
1.65
2,016
3O6
A
801
ic50
=
5
uM
-5.30103
MOAD
ic50=5.0uM
Q8I5R7,Q8I5R7
Proline--tRNA ligase,Proline--tRNA ligase
Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1
396.319
5.0281
58.95
3
28
2
3
0.610509
4wi1
1.65
2,016
3O6
B
801
ic50
=
5
uM
-5.30103
MOAD
ic50=5.0uM
Q8I5R7,Q8I5R7
Proline--tRNA ligase,Proline--tRNA ligase
Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1
396.319
5.0281
58.95
3
28
2
3
0.610509
4wiv
1.56
2,014
3P2
A
201
kd
=
550
nM
-6.259637
MOAD
Kd=550.0nM
O60885
Bromodomain-containing protein 4
Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NC(C)(C)C)cc1
361.449
4.87854
68.25
3
27
1
6
0.563199
4wk1
1.98
2,014
2BA
A
201
kd
=
109
nM
-6.962574
MOAD
Kd=109.0nM
A0A0H2WXZ7
PstA
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)([O-])O[C@H]2[C@H]1O
656.402
-2.8988
315.34
2
44
4
22
0.157187
4wk7
1.24
2,014
3PQ
A
505
ic50
=
74
nM
-7.130768
MOAD
ic50=74.0nM
O75173
A disintegrin and metalloproteinase with thrombospondin motifs 4
C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
311.725
0.4331
96.53
5
21
3
4
0.687173
4wkb
1.37
2,015
TDI
A
301
ki
=
2.7
pM
-11.568636
MOAD
Ki=2.7pM
A5F5R2,A5F5R2
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
294.404
-0.7213
92.26
4
20
4
5
0.59713
4wkb
1.37
2,015
TDI
B
301
ki
=
2.7
pM
-11.568636
MOAD
Ki=2.7pM
A5F5R2,A5F5R2
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
294.404
-0.7213
92.26
4
20
4
5
0.59713
4wkc
1.64
2,015
BIG
A
301
ki
=
0.21
pM
-12.677781
MOAD
Ki=0.21pM
A7ZHQ1
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
336.485
0.449
92.26
7
23
4
5
0.551106
4wke
1.62
2,014
3PU
A
508
ic50
=
8
nM
-8.09691
MOAD
ic50=8.0nM
O75173
A disintegrin and metalloproteinase with thrombospondin motifs 4
O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
390.808
2.0074
113.33
4
26
3
6
0.589563
4wki
1.6
2,014
3PW
A
506
ic50
=
5
nM
-8.30103
MOAD
ic50=5.0nM
O75173
A disintegrin and metalloproteinase with thrombospondin motifs 4
Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
387.783
1.2844
118.26
4
27
3
6
0.582723
4wkn
2.0
2,015
TDI
A
301
ki
=
0.19
nM
-9.721246
MOAD
Ki=0.19nM
Q9ZMY2
Aminodeoxyfutalosine nucleosidase
CSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
294.404
-0.7213
92.26
4
20
4
5
0.59713
4wko
1.9
2,015
GMD
A
301
ki
=
0.34
nM
-9.468521
MOAD
Ki=0.34nM
Q9ZMY2
Aminodeoxyfutalosine nucleosidase
Nc1ncnc2c(C[N@@H+]3C[C@H](CSCCCCO)[C@@H](O)C3)c[nH]c12
352.484
-0.5786
112.49
8
24
5
6
0.406526
4wl4
1.1
2,015
FC5
A
302
ki
=
285,000
nM
-3.545155
BindingDB
Ki=285000nM
P00918
Carbonic anhydrase 2
Oc1ccc2oc(=S)ccc2c1
178.212
2.86789
33.37
0
12
1
3
0.629541
4wlb
1.702
2,014
3QQ
A
601
ic50
=
0.18
uM
-6.744727
MOAD
ic50=0.18uM
P51449,P51449
Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma
CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)nc1
498.646
2.9035
99.68
9
33
1
6
0.570771
4wlb
1.702
2,014
3QQ
B
601
ic50
=
0.18
uM
-6.744727
MOAD
ic50=0.18uM
P51449,P51449
Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma
CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)nc1
498.646
2.9035
99.68
9
33
1
6
0.570771
4wmu
1.55
2,015
19H
A
402
kd
=
0.18
uM
-6.744727
MOAD
Kd=0.18uM
null
null
Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl
391.274
4.46664
65.15
6
26
1
3
0.631036
4wmv
2.4
2,015
3R4
A
404
kd
=
93
uM
-4.031517
MOAD
Kd=93.0uM
null
null
O=C([O-])c1sc2cc(F)ccc2c1Cl
229.639
2.0573
40.13
1
14
0
3
0.751049
4wmx
2.0
2,015
3R7
A
402
kd
=
14.1
uM
-4.850781
MOAD
Kd=14.1uM
null
null
C=Cc1ccc(C(=O)[O-])c(NS(=O)(=O)c2ccccc2)c1
302.331
1.4939
86.3
5
21
1
4
0.906363