Datasets:
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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
4zpe
1.7
2,015
4QA
A
501
ic50
=
0.45
uM
-6.346787
MOAD
ic50=0.45uM
P56817
Beta-secretase 1
CC(C)Oc1cccc(C[N@H+]2CC[C@@]3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)c1
493.647
4.4914
58.37
6
36
2
3
0.623493
4zpf
1.8
2,015
4QD
A
501
ic50
=
0.18
uM
-6.744727
MOAD
ic50=0.18uM
P56817
Beta-secretase 1
C[C@@H](C[NH3+])Oc1cccc(C[N@H+]2CC[C@@]3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)c1
509.67
2.7134
86.01
7
37
3
3
0.536621
4zpg
2.0
2,015
4QF
A
501
ic50
=
0.055
uM
-7.259637
MOAD
ic50=0.055uM
P56817
Beta-secretase 1
C[C@H]1C[C@]2(CC[N@@H+]1Cc1ccccc1)C(NC1CCCCC1)=NC(=O)N2c1cccc(F)c1
449.594
4.0927
49.14
4
33
2
2
0.738692
4zql
1.79
2,015
4QH
B
1103
kd
=
222
nM
-6.653647
BindingDB
IC50=750nM,Kd=222nM
O15164
Transcription intermediary factor 1-alpha
COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)cc1
499.545
3.4959
110.02
8
35
1
9
0.395132
4zqn
2.0
2,015
4QO
A
602
ki
=
17
nM
-7.769551
MOAD
Ki=17.0nM
P9WKI7
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)c1
399.922
5.1317
61.44
5
28
2
2
0.731434
4zqo
1.76
2,015
Q67
A
602
ki
=
14
nM
-7.853872
MOAD
Ki=14.0nM
P9WKI7
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
427.291
5.6357
80.05
5
29
2
5
0.43126
4zqp
1.9
2,015
KP3
A
602
ki
=
1,580
nM
-5.801343
MOAD
Ki=1580.0nM
P9WKI7
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
COc1c(C)c2c(c(O)c1C/C=C(\C)Cn1cc(COC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2
608.612
0.71802
215.01
10
44
4
16
0.144178
4zr5
2.8016
2,016
RDF
A
802
ic50
=
6
nM
-8.221849
BindingDB
IC50=6nM
P08049
Neprilysin
CC(C)C[C@H](N[P@](=O)([O-])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
541.494
-1.7381
216.33
11
37
6
10
0.175545
4zr5
2.8016
2,016
RDF
B
802
ic50
=
6
nM
-8.221849
BindingDB
IC50=6nM
P08049
Neprilysin
CC(C)C[C@H](N[P@](=O)([O-])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
541.494
-1.7381
216.33
11
37
6
10
0.175545
4zs0
3.0
2,016
4QV
A
501
ic50
=
2,300
nM
-5.638272
BindingDB
IC50=2300nM
O14965
Aurora kinase A
O=c1[nH]c2cc(O)ccc2n1-c1nc2ccccc2[nH]1
266.26
1.9007
86.7
1
20
3
4
0.491488
4zs2
2.16
2,015
FLU
A
602
ic50
=
3.23
uM
-5.490797
MOAD
ic50=3.23uM
Q9C0B1
Alpha-ketoglutarate-dependent dioxygenase FTO
O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
331.303
2.6339
90.57
2
25
1
5
0.57026
4zs3
2.45
2,015
A4F
A
602
ic50
=
6.55
uM
-5.183759
MOAD
ic50=6.55uM
Q9C0B1
Alpha-ketoglutarate-dependent dioxygenase FTO
Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)[O-])c1
346.318
2.2161
116.59
2
26
2
6
0.424478
4zs4
2.4
2,015
ATP
A
903
kd
=
20
uM
-4.69897
MOAD
Kd=20.0uM
P42527
Myosin heavy chain kinase A
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
503.15
-4.157
290.45
8
31
3
18
0.28788
4zs4
2.4
2,015
ATP
B
903
kd
=
20
uM
-4.69897
MOAD
Kd=20.0uM
P42527
Myosin heavy chain kinase A
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
503.15
-4.157
290.45
8
31
3
18
0.28788
4zsa
2.0
2,015
4UT
A
801
ic50
=
15
nM
-7.823909
MOAD
ic50=15.0nM
P11362
Fibroblast growth factor receptor 1
CC[NH+]1CCN(c2ccc(C(=O)Nc3[nH]nc4cc(-c5cccc(OC)c5)ccc34)cc2)CC1
456.57
3.2156
74.69
6
34
3
4
0.416586
4zsa
2.0
2,015
4UT
B
801
ic50
=
15
nM
-7.823909
MOAD
ic50=15.0nM
P11362
Fibroblast growth factor receptor 1
CC[NH+]1CCN(c2ccc(C(=O)Nc3[nH]nc4cc(-c5cccc(OC)c5)ccc34)cc2)CC1
456.57
3.2156
74.69
6
34
3
4
0.416586
4zsh
1.8
2,016
4XW
A
501
kd
=
90
nM
-7.045757
MOAD
Kd=90.0nM
P19793
Retinoic acid receptor RXR-alpha
C[C@H](CCC[C@@H](C)CC(=O)[O-])CC[C@H]1[C@@H](C)CC=CC1(C)C
307.498
4.5875
40.13
9
22
0
2
0.584574
4zsj
2.48
2,016
4R0
A
405
ic50
=
2.3
uM
-5.638272
MOAD
ic50=2.3uM
Q13164
Mitogen-activated protein kinase 7
Cc1cc(Nc2nc(N)nn2C(=O)NC(C)C)ccc1Cl
308.773
2.53182
97.86
3
21
3
6
0.809106
4zsm
1.96
2,015
4RW
A
401
ic50
=
4,000,000
nM
-2.39794
BindingDB
IC50=4000000nM
P56817
Beta-secretase 1
NC1=[NH+][C@@H]2CCCC[C@@H]2CS1
171.289
-0.3127
39.99
0
11
2
2
0.524584
4zsm
1.96
2,015
4RW
B
401
ic50
=
4,000,000
nM
-2.39794
BindingDB
IC50=4000000nM
P56817
Beta-secretase 1
NC1=[NH+][C@@H]2CCCC[C@@H]2CS1
171.289
-0.3127
39.99
0
11
2
2
0.524584
4zsp
1.91
2,015
4RZ
A
401
ic50
=
1.83
uM
-5.737549
MOAD
ic50=1.83uM
P56817
Beta-secretase 1
NC1=[NH+][C@@H]2CC[C@H](NC(=O)c3cccc(Cl)c3)C[C@@H]2CS1
324.857
0.7492
69.09
2
21
3
3
0.751695
4zsp
1.91
2,015
4RZ
B
401
ic50
=
1.83
uM
-5.737549
MOAD
ic50=1.83uM
P56817
Beta-secretase 1
NC1=[NH+][C@@H]2CC[C@H](NC(=O)c3cccc(Cl)c3)C[C@@H]2CS1
324.857
0.7492
69.09
2
21
3
3
0.751695
4zsq
2.3
2,015
4RX
A
401
ic50
=
2.25
uM
-5.647817
MOAD
ic50=2.25uM
P56817
Beta-secretase 1
NC1=[NH+][C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1
366.894
0.5182
78.32
2
24
3
4
0.712686
4zsq
2.3
2,015
4RX
B
401
ic50
=
2.25
uM
-5.647817
MOAD
ic50=2.25uM
P56817
Beta-secretase 1
NC1=[NH+][C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1
366.894
0.5182
78.32
2
24
3
4
0.712686
4zsr
1.65
2,015
4RY
A
401
ic50
=
36.1
uM
-4.442493
MOAD
ic50=36.1uM
P56817
Beta-secretase 1
NC1=[NH+][C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@]2(COC3)CS1
366.894
0.5198
78.32
2
24
3
4
0.712751
4zsr
1.65
2,015
4RY
B
401
ic50
=
36.1
uM
-4.442493
MOAD
ic50=36.1uM
P56817
Beta-secretase 1
NC1=[NH+][C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@]2(COC3)CS1
366.894
0.5198
78.32
2
24
3
4
0.712751
4zth
2.15
2,016
GG5
A
402
ki
=
600
nM
-6.221849
BindingDB
Ki=600nM,IC50=67nM
Q16539
Mitogen-activated protein kinase 14
Fc1ccc(-c2n[nH]cc2-c2ccncc2)cc1
239.253
3.2778
41.57
2
18
1
2
0.745211
4ztl
2.39
2,015
4S1
A
501
ic50
=
1.2
uM
-5.920819
MOAD
ic50=1.2uM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
CCCNc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
415.519
2.0897
123.42
7
29
5
9
0.39745
4ztl
2.39
2,015
4S1
B
501
ic50
=
1.2
uM
-5.920819
MOAD
ic50=1.2uM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
CCCNc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
415.519
2.0897
123.42
7
29
5
9
0.39745
4ztl
2.39
2,015
4S1
C
501
ic50
=
1.2
uM
-5.920819
MOAD
ic50=1.2uM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
CCCNc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
415.519
2.0897
123.42
7
29
5
9
0.39745
4ztl
2.39
2,015
4S1
D
501
ic50
=
1.2
uM
-5.920819
MOAD
ic50=1.2uM
Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
CCCNc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
415.519
2.0897
123.42
7
29
5
9
0.39745
4ztm
2.66
2,015
4S2
A
501
ic50
=
25
nM
-7.60206
BindingDB
IC50=25nM
Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
O=c1[nH]c(NC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
429.502
1.1354
143.39
6
30
6
9
0.34231
4ztm
2.66
2,015
4S2
B
501
ic50
=
25
nM
-7.60206
BindingDB
IC50=25nM
Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
O=c1[nH]c(NC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
429.502
1.1354
143.39
6
30
6
9
0.34231
4ztm
2.66
2,015
4S2
C
501
ic50
=
25
nM
-7.60206
BindingDB
IC50=25nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
O=c1[nH]c(NC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
429.502
1.1354
143.39
6
30
6
9
0.34231
4ztm
2.66
2,015
4S2
D
501
ic50
=
25
nM
-7.60206
BindingDB
IC50=25nM
Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
O=c1[nH]c(NC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
429.502
1.1354
143.39
6
30
6
9
0.34231
4ztn
2.23
2,015
4S3
A
501
ic50
=
19
nM
-7.721246
MOAD
ic50=19.0nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCC[NH2+]C2)c1-c1nc2ccccc2s1
413.527
1.0209
99.75
4
29
3
7
0.590655
4ztn
2.23
2,015
4S3
B
501
ic50
=
19
nM
-7.721246
MOAD
ic50=19.0nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCC[NH2+]C2)c1-c1nc2ccccc2s1
413.527
1.0209
99.75
4
29
3
7
0.590655
4ztn
2.23
2,015
4S3
C
501
ic50
=
19
nM
-7.721246
MOAD
ic50=19.0nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCC[NH2+]C2)c1-c1nc2ccccc2s1
413.527
1.0209
99.75
4
29
3
7
0.590655
4ztn
2.23
2,015
4S3
D
501
ic50
=
19
nM
-7.721246
MOAD
ic50=19.0nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCC[NH2+]C2)c1-c1nc2ccccc2s1
413.527
1.0209
99.75
4
29
3
7
0.590655
4ztq
2.8
2,016
4RM
A
501
ic50
=
480
nM
-6.318759
BindingDB
IC50=480nM
O14965
Aurora kinase A
CCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CCOC)cc1
367.474
3.8944
54.79
6
26
0
5
0.726939
4ztr
2.85
2,016
4RJ
A
501
kd
=
5
nM
-8.30103
BindingDB
EC50=6000nM,IC50=2.0nM,Kd=5.0nM
O14965
Aurora kinase A
CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(C(=O)[O-])cn4)c3)C(=O)N2C)cc1
458.523
3.3799
110.61
6
33
1
8
0.563877
4zts
2.9
2,016
4RK
A
501
ic50
=
25
nM
-7.60206
BindingDB
IC50=25nM
O14965
Aurora kinase A
CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(-c5nnn[nH]5)cc4)c3)C(=O)N2C)cc1
482.573
4.8015
112.05
6
35
2
8
0.379642
4zun
1.4
2,015
SS9
A
401
ic50
=
26
uM
-4.585027
MOAD
ic50=26.0uM
Q48935,Q48935
Acetylpolyamine aminohydrolase,Acetylpolyamine aminohydrolase
[NH3+]CCC[NH2+]CCCCCS
178.345
-0.7181
44.25
8
11
3
1
0.324507
4zun
1.4
2,015
SS9
B
405
ic50
=
26
uM
-4.585027
MOAD
ic50=26.0uM
Q48935,Q48935
Acetylpolyamine aminohydrolase,Acetylpolyamine aminohydrolase
[NH3+]CCC[NH2+]CCCCCS
178.345
-0.7181
44.25
8
11
3
1
0.324507
4zuo
1.33
2,015
XS6
A
404
ic50
=
0.39
uM
-6.408935
MOAD
ic50=0.39uM
Q48935,Q48935
Acetylpolyamine aminohydrolase,Acetylpolyamine aminohydrolase
[NH3+]CCC[NH2+]CCCCCC(=O)NO
205.302
-1.7524
93.58
9
14
4
2
0.204007
4zuo
1.33
2,015
XS6
B
404
ic50
=
0.39
uM
-6.408935
MOAD
ic50=0.39uM
Q48935,Q48935
Acetylpolyamine aminohydrolase,Acetylpolyamine aminohydrolase
[NH3+]CCC[NH2+]CCCCCC(=O)NO
205.302
-1.7524
93.58
9
14
4
2
0.204007
4zup
1.421
2,015
5XA
A
405
ic50
=
0.17
uM
-6.769551
MOAD
ic50=0.17uM
Q48935,Q48935
Acetylpolyamine aminohydrolase,Acetylpolyamine aminohydrolase
[NH3+]CCCCC(=O)NO
133.171
-1.096
76.97
4
9
3
2
0.258572
4zup
1.421
2,015
5XA
B
405
ic50
=
0.17
uM
-6.769551
MOAD
ic50=0.17uM
Q48935,Q48935
Acetylpolyamine aminohydrolase,Acetylpolyamine aminohydrolase
[NH3+]CCCCC(=O)NO
133.171
-1.096
76.97
4
9
3
2
0.258572
4zuq
1.22
2,015
6XA
A
403
ic50
=
0.13
uM
-6.886057
MOAD
ic50=0.13uM
Q48935,Q48935
Acetylpolyamine aminohydrolase,Acetylpolyamine aminohydrolase
[NH3+]CCCCCC(=O)NO
147.198
-0.7059
76.97
5
10
3
2
0.272872
4zuq
1.22
2,015
6XA
B
403
ic50
=
0.13
uM
-6.886057
MOAD
ic50=0.13uM
Q48935,Q48935
Acetylpolyamine aminohydrolase,Acetylpolyamine aminohydrolase
[NH3+]CCCCCC(=O)NO
147.198
-0.7059
76.97
5
10
3
2
0.272872
4zur
1.13
2,015
7XA
A
404
ic50
=
0.068
uM
-7.167491
MOAD
ic50=0.068uM
Q48935,Q48935
Acetylpolyamine aminohydrolase,Acetylpolyamine aminohydrolase
[NH3+]CCCCCCC(=O)NO
161.225
-0.3158
76.97
6
11
3
2
0.283594
4zur
1.13
2,015
7XA
B
404
ic50
=
0.068
uM
-7.167491
MOAD
ic50=0.068uM
Q48935,Q48935
Acetylpolyamine aminohydrolase,Acetylpolyamine aminohydrolase
[NH3+]CCCCCCC(=O)NO
161.225
-0.3158
76.97
6
11
3
2
0.283594
4zv1
1.52
2,016
ARG
A
301
kd
=
5.73
uM
-5.241845
MOAD
Kd=5.73uM
null
null
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
175.212
-5.2096
131.41
5
12
4
2
0.188746
4zv2
1.43
2,016
GLN
A
301
kd
=
1,170
uM
-2.931814
MOAD
Kd=1170.0uM
null
null
NC(=O)CC[C@H]([NH3+])C(=O)[O-]
146.146
-3.3877
110.86
4
10
2
3
0.431057
4zvi
2.2
2,015
4S4
A
401
kd
=
0.47
uM
-6.327902
MOAD
Kd=0.47uM
P0AES7
DNA gyrase subunit B
O=C([O-])CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
444.059
1.2717
114.12
5
23
3
4
0.645002
4zvl
1.899
2,016
AO
A
303
kd
=
29.4
nM
-7.531653
MOAD
Kd=29.4nM
P16083,P16083
Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone]
CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
265.36
3.52
19.37
2
20
0
3
0.660864
4zvl
1.899
2,016
AO
B
301
kd
=
29.4
nM
-7.531653
MOAD
Kd=29.4nM
P16083,P16083
Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone]
CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
265.36
3.52
19.37
2
20
0
3
0.660864
4zvm
1.973
2,016
DM2
A
303
kd
=
274
nM
-6.562249
MOAD
Kd=274.0nM
P16083,P16083
Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone]
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1
544.533
-0.7155
207.69
5
39
6
11
0.221002
4zvm
1.973
2,016
DM2
B
303
kd
=
274
nM
-6.562249
MOAD
Kd=274.0nM
P16083,P16083
Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone]
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1
544.533
-0.7155
207.69
5
39
6
11
0.221002
4zvn
1.866
2,016
AO
A
303
kd
=
0.36
nM
-9.443697
MOAD
Kd=0.36nM
P16083,P16083
Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone]
CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
265.36
3.52
19.37
2
20
0
3
0.660864
4zvn
1.866
2,016
AO
B
303
kd
=
0.36
nM
-9.443697
MOAD
Kd=0.36nM
P16083,P16083
Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone]
CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
265.36
3.52
19.37
2
20
0
3
0.660864
4zvv
2.2
2,016
GN0
A
405
ic50
=
0.003
uM
-8.522879
MOAD
ic50=0.003uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
499.057
5.5635
61.8
5
33
2
6
0.481684
4zvv
2.2
2,016
GN0
B
404
ic50
=
0.003
uM
-8.522879
MOAD
ic50=0.003uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
499.057
5.5635
61.8
5
33
2
6
0.481684
4zvv
2.2
2,016
GN0
C
403
ic50
=
0.003
uM
-8.522879
MOAD
ic50=0.003uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
499.057
5.5635
61.8
5
33
2
6
0.481684
4zvv
2.2
2,016
GN0
D
403
ic50
=
0.003
uM
-8.522879
MOAD
ic50=0.003uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
499.057
5.5635
61.8
5
33
2
6
0.481684
4zw1
1.75
2,016
4V1
A
201
ic50
=
930
nM
-6.031517
BindingDB
IC50=930nM
O60885
Bromodomain-containing protein 4
Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[N@@H+](C)C4)cc(C)c1O
342.444
1.54484
70.42
1
24
3
4
0.628288
4zw3
1.8
2,016
4S9
A
1101
ki
=
0.027
uM
-7.568636
MOAD
Ki=0.027uM
O96935
M1 family aminopeptidase
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(Br)cc1
345.193
2.5203
87.66
3
20
3
4
0.580284
4zw5
1.8
2,016
4SA
A
1102
ki
=
37
uM
-4.431798
MOAD
Ki=37.0uM
O96935
M1 family aminopeptidase
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2ccccc2)cc1
342.395
3.4248
87.66
4
25
3
4
0.586693
4zw6
1.9
2,016
4SY
A
1101
ki
=
1.9
uM
-5.721246
MOAD
Ki=1.9uM
O96935
M1 family aminopeptidase
Cn1cc(-c2ccc([C@H](NC(=O)OC(C)(C)C)C(=O)NO)cc2)cn1
346.387
2.1583
105.48
4
25
3
6
0.581022
4zw7
1.95
2,016
4SZ
A
1102
ki
=
19
uM
-4.721246
MOAD
Ki=19.0uM
O96935
M1 family aminopeptidase
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
396.365
3.8421
87.66
4
28
3
4
0.416311
4zw8
2.0
2,016
4T2
A
1102
ki
=
1.1
uM
-5.958607
MOAD
Ki=1.1uM
O96935
M1 family aminopeptidase
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2cccc(C(N)=NO)c2)cc1
400.435
2.5193
146.27
5
29
5
6
0.171318
4zwx
1.696
2,015
5KZ
A
304
ki
=
2
nM
-8.69897
MOAD
Ki=2.0nM
P00918
Carbonic anhydrase 2
CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
576.599
-1.6207
229.99
14
37
2
14
0.134455
4zx3
2.0
2,016
4TK
A
1102
ki
=
0.065
uM
-7.187087
MOAD
Ki=0.065uM
O96935
M1 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1
329.194
2.1579
78.43
3
19
3
3
0.587314
4zx4
1.9
2,016
4TL
A
1101
ki
=
0.078
uM
-7.107905
MOAD
Ki=0.078uM
O96935
M1 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
380.366
3.4797
78.43
4
27
3
3
0.431728
4zx5
1.95
2,016
4TM
A
1102
ki
=
0.64
uM
-6.19382
MOAD
Ki=0.64uM
O96935
M1 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zxx
2.6
2,015
4T0
H
301
ki
=
8
nM
-8.09691
BindingDB
Ki=8.0nM
P08709,P08709
Coagulation factor VIIa heavy chain,Coagulation factor VIIa light chain
CC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
585.73
5.4744
134.49
8
42
3
7
0.249442
4zxy
2.06
2,015
4T1
H
301
ki
=
400
nM
-6.39794
MOAD
Ki=400.0nM
P08709,P08709
Coagulation factor VIIa heavy chain,Coagulation factor VIIa light chain
Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
465.557
4.5614
109.14
2
35
4
5
0.34698
4zy0
2.2
2,016
4TM
A
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy0
2.2
2,016
4TM
B
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy0
2.2
2,016
4TM
C
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy0
2.2
2,016
4TM
D
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy0
2.2
2,016
4TM
E
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy0
2.2
2,016
4TM
F
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy0
2.2
2,016
4TM
G
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy0
2.2
2,016
4TM
H
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy0
2.2
2,016
4TM
I
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy0
2.2
2,016
4TM
J
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy0
2.2
2,016
4TM
K
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy0
2.2
2,016
4TM
L
1001
ki
=
0.0091
uM
-8.040959
MOAD
Ki=0.0091uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1
332.425
3.1239
78.43
4
23
3
4
0.594425
4zy1
2.5
2,016
4U5
A
1001
ki
=
0.0072
uM
-8.142668
MOAD
Ki=0.0072uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1
330.388
1.7959
96.25
4
24
3
5
0.588118
4zy1
2.5
2,016
4U5
B
1001
ki
=
0.0072
uM
-8.142668
MOAD
Ki=0.0072uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1
330.388
1.7959
96.25
4
24
3
5
0.588118
4zy1
2.5
2,016
4U5
C
1001
ki
=
0.0072
uM
-8.142668
MOAD
Ki=0.0072uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1
330.388
1.7959
96.25
4
24
3
5
0.588118
4zy1
2.5
2,016
4U5
D
1001
ki
=
0.0072
uM
-8.142668
MOAD
Ki=0.0072uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1
330.388
1.7959
96.25
4
24
3
5
0.588118
4zy1
2.5
2,016
4U5
E
1001
ki
=
0.0072
uM
-8.142668
MOAD
Ki=0.0072uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1
330.388
1.7959
96.25
4
24
3
5
0.588118
4zy1
2.5
2,016
4U5
F
1001
ki
=
0.0072
uM
-8.142668
MOAD
Ki=0.0072uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1
330.388
1.7959
96.25
4
24
3
5
0.588118
4zy1
2.5
2,016
4U5
G
1001
ki
=
0.0072
uM
-8.142668
MOAD
Ki=0.0072uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1
330.388
1.7959
96.25
4
24
3
5
0.588118
4zy1
2.5
2,016
4U5
H
1001
ki
=
0.0072
uM
-8.142668
MOAD
Ki=0.0072uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1
330.388
1.7959
96.25
4
24
3
5
0.588118
4zy1
2.5
2,016
4U5
I
1001
ki
=
0.0072
uM
-8.142668
MOAD
Ki=0.0072uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1
330.388
1.7959
96.25
4
24
3
5
0.588118
4zy1
2.5
2,016
4U5
J
1001
ki
=
0.0072
uM
-8.142668
MOAD
Ki=0.0072uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1
330.388
1.7959
96.25
4
24
3
5
0.588118
4zy1
2.5
2,016
4U5
K
1001
ki
=
0.0072
uM
-8.142668
MOAD
Ki=0.0072uM
A0A024V0B1,A0A024V0B1
Probable M17 family aminopeptidase,Probable M17 family aminopeptidase
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1
330.388
1.7959
96.25
4
24
3
5
0.588118