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
3n7a
2.0
2,011
FA1
V
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
R
147
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
U
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
Q
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
X
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
O
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
N
147
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
M
147
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
L
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
K
147
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
J
147
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
I
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
P
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
F
147
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
G
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
H
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
A
147
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
B
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
C
147
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
D
147
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7a
2.0
2,011
FA1
E
148
ki
=
200
uM
-3.69897
MOAD
Ki=200.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C([O-])[C@]1(O)C=C[C@@H](O)[C@H](O)C1
173.144
-2.8509
100.82
1
12
3
5
0.370389
3n7h
1.6
2,011
DE3
A
129
kd
=
31.3
uM
-4.504456
MOAD
Kd=31.3uM
Q8T6S0,Q8T6S0
Odorant binding protein,Odorant binding protein
CCN(CC)C(=O)c1cccc(C)c1
191.274
2.47702
20.31
3
14
0
1
0.718402
3n7h
1.6
2,011
DE3
B
132
kd
=
31.3
uM
-4.504456
MOAD
Kd=31.3uM
Q8T6S0,Q8T6S0
Odorant binding protein,Odorant binding protein
CCN(CC)C(=O)c1cccc(C)c1
191.274
2.47702
20.31
3
14
0
1
0.718402
3n7o
1.8
2,010
N7O
A
1
ki
=
72
nM
-7.142668
MOAD
Ki=72.0nM
P23946
Chymase
C[P@](=O)([O-])[C@H](C(=O)N/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12
440.815
4.9293
69.23
5
28
1
4
0.57187
3n7r
2.9
2,010
3N6
A
1
ki
=
0.01
nM
-11
BindingDB
IC50=0.030000nM,Ki=0.010000nM,EC50=0.026000nM
Q16602,O60894,O60894
Calcitonin gene-related peptide type 1 receptor,Receptor activity-modifying protein 1,Receptor activity-modifying protein 1
[NH3+]CCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
870.668
3.6908
178.09
12
54
5
7
0.172554
3n7r
2.9
2,010
N7R
B
1
kd
=
1.9
nM
-8.721246
BindingDB
IC50=11nM,Ki=0.770000nM,Kd=1.9nM
O60894,Q16602
Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor
O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
566.531
3.6864
103.33
4
40
2
5
0.470604
3n7s
2.1
2,010
3N6
A
1
kd
<
20
nM
-7.69897
MOAD
Kd<20.0nM
Q16602,O60894,O60894
Calcitonin gene-related peptide type 1 receptor,Receptor activity-modifying protein 1,Receptor activity-modifying protein 1
[NH3+]CCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
870.668
3.6908
178.09
12
54
5
7
0.172554
3n86
1.9
2,011
RJP
M
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
N
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
O
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
P
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
R
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
S
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
T
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
L
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
Q
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
K
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
D
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
I
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
H
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
G
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
F
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
E
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
U
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
C
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
B
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
A
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
J
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
V
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
W
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n86
1.9
2,011
RJP
X
147
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(CCC1=C[C@@](O)(C(=O)[O-])C[C@@H](O)C1=O)Nc1ccccc1
318.305
-0.8536
126.76
5
23
3
6
0.648625
3n87
2.4
2,011
N87
V
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
X
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
W
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
U
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
T
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
S
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
R
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
Q
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
O
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
N
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
M
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
L
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
P
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
J
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
A
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
K
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
C
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
D
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
E
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
B
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
G
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
H
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
I
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n87
2.4
2,011
N87
F
147
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)c1
353.35
-0.0925
117.89
4
26
3
6
0.661271
3n8k
2.25
2,010
D1X
I
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
U
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
H
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
G
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
F
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
E
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
D
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
W
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
V
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
T
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
L
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
R
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
P
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
O
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
N
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
M
150
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
C
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
B
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
A
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
K
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
S
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8k
2.25
2,010
D1X
J
147
kd
=
90
uM
-4.045757
MOAD
Kd=90.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
O=C1C=C(C(=O)[O-])CC(=O)N1
154.101
-2.2908
86.3
1
11
1
4
0.430475
3n8n
2.5
2,011
N88
T
147
ki
=
27
uM
-4.568636
MOAD
Ki=27.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
CC(C)(C)NC(=O)C1=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O
272.277
-2.566
129.92
2
19
4
6
0.437108
3n8n
2.5
2,011
N88
A
147
ki
=
27
uM
-4.568636
MOAD
Ki=27.0uM
P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
CC(C)(C)NC(=O)C1=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O
272.277
-2.566
129.92
2
19
4
6
0.437108
3n8n
2.5
2,011
N88
L
147
ki
=
27
uM
-4.568636
MOAD
Ki=27.0uM
P9WPX7,P9WPX7,P9WPX7
3-dehydroquinate dehydratase,3-dehydroquinate dehydratase,3-dehydroquinate dehydratase
CC(C)(C)NC(=O)C1=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O
272.277
-2.566
129.92
2
19
4
6
0.437108