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
1jki
2.2
2,002
DG6
A
630
ki
=
6
uM
-5.221849
MOAD
Ki=6.0uM
P11986
myo-inositol-1-phosphate synthase
O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CCO
244.136
-3.7032
153.34
7
15
4
8
0.333459
1jki
2.2
2,002
DG6
B
640
ki
=
6
uM
-5.221849
MOAD
Ki=6.0uM
P11986
myo-inositol-1-phosphate synthase
O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)CCO
244.136
-3.7032
153.34
7
15
4
8
0.333459
1jkx
1.6
2,001
138
C
3221
ki
=
20
uM
-4.69897
MOAD
Ki=20.0uM
P08179
PHOSPHORIBOSYLGLYCINAMIDE FORMYLTRANSFERASE
Nc1nc2ccc(C[C@@](O)(C[NH2+]CC(=O)N[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1
749.603
-7.7144
369.18
17
52
8
17
0.059402
1jkx
1.6
2,001
138
D
4221
ki
=
20
uM
-4.69897
MOAD
Ki=20.0uM
P08179
PHOSPHORIBOSYLGLYCINAMIDE FORMYLTRANSFERASE
Nc1nc2ccc(C[C@@](O)(C[NH2+]CC(=O)N[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1
749.603
-7.7144
369.18
17
52
8
17
0.059402
1jkx
1.6
2,001
138
B
2221
ki
=
20
uM
-4.69897
MOAD
Ki=20.0uM
P08179
PHOSPHORIBOSYLGLYCINAMIDE FORMYLTRANSFERASE
Nc1nc2ccc(C[C@@](O)(C[NH2+]CC(=O)N[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1
749.603
-7.7144
369.18
17
52
8
17
0.059402
1jkx
1.6
2,001
138
A
1221
ki
=
20
uM
-4.69897
MOAD
Ki=20.0uM
P08179
PHOSPHORIBOSYLGLYCINAMIDE FORMYLTRANSFERASE
Nc1nc2ccc(C[C@@](O)(C[NH2+]CC(=O)N[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1
749.603
-7.7144
369.18
17
52
8
17
0.059402
1jld
2.5
1,997
0PP
A
100
ic50
=
185
nM
-6.732828
MOAD
ic50=185.0nM
P04584,P04584
Pol polyprotein,Pol polyprotein
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H](C)O)C(C)(C)C
661.844
3.2758
169.75
16
48
6
7
0.136895
1jlr
2.45
2,002
GTP
A
303
kd
=
465
uM
-3.332547
MOAD
Kd=465.0uM
Q26998,Q26998,Q26998
Uracil Phosphoribosyltransferase,Uracil Phosphoribosyltransferase,Uracil Phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
1jlr
2.45
2,002
GTP
B
301
kd
=
465
uM
-3.332547
MOAD
Kd=465.0uM
Q26998,Q26998,Q26998
Uracil Phosphoribosyltransferase,Uracil Phosphoribosyltransferase,Uracil Phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
1jlr
2.45
2,002
GTP
C
300
kd
=
465
uM
-3.332547
MOAD
Kd=465.0uM
Q26998,Q26998,Q26998
Uracil Phosphoribosyltransferase,Uracil Phosphoribosyltransferase,Uracil Phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
1jlr
2.45
2,002
GTP
D
302
kd
=
465
uM
-3.332547
MOAD
Kd=465.0uM
Q26998,Q26998,Q26998
Uracil Phosphoribosyltransferase,Uracil Phosphoribosyltransferase,Uracil Phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
1jmf
2.5
1,998
UMP
A
317
kd
=
1.7
uM
-5.769551
MOAD
Kd=1.7uM
P00469
THYMIDYLATE SYNTHASE
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
1jmg
2.2
1,998
UMP
A
317
kd
=
0.85
uM
-6.070581
MOAD
Kd=0.85uM
P00469
THYMIDYLATE SYNTHASE
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
1jmi
2.5
1,998
UMP
A
317
kd
=
0.87
uM
-6.060481
MOAD
Kd=0.87uM
P00469
THYMIDYLATE SYNTHASE
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
1jn4
1.8
2,003
139
A
901
ki
=
11.3
uM
-4.946922
MOAD
Ki=11.3uM
P61823
Pancreatic Ribonuclease A
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)[C@@H](O)[C@H]1O
635.376
-3.7871
311.58
10
42
5
20
0.133392
1joc
2.2
2,001
ITP
A
101
kd
=
24
uM
-4.619789
MOAD
Kd=24.0uM
Q15075,Q15075
Early Endosomal Autoantigen 1,Early Endosomal Autoantigen 1
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O
336.082
-6.1286
225.76
4
20
4
12
0.351538
1joc
2.2
2,001
ITP
B
102
kd
=
24
uM
-4.619789
MOAD
Kd=24.0uM
Q15075,Q15075
Early Endosomal Autoantigen 1,Early Endosomal Autoantigen 1
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O
336.082
-6.1286
225.76
4
20
4
12
0.351538
1jpz
1.65
2,001
140
A
1470
kd
=
262
nM
-6.581699
MOAD
Kd=262.0nM
P14779
BIFUNCTIONAL P-450:NADPH-P450 REDUCTASE
CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]
312.474
3.3338
69.23
16
22
1
3
0.444402
1jpz
1.65
2,001
140
B
2470
kd
=
262
nM
-6.581699
MOAD
Kd=262.0nM
P14779
BIFUNCTIONAL P-450:NADPH-P450 REDUCTASE
CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]
312.474
3.3338
69.23
16
22
1
3
0.444402
1jq3
1.8
2,001
AAT
A
800
ic50
=
0.2
uM
-6.69897
MOAD
ic50=0.2uM
Q9WZC2
Spermidine synthase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC(=CC[NH3+])CCCCC[NH3+])[C@@H](O)[C@H]1O
425.559
-1.311
174.59
10
29
5
9
0.291501
1jq3
1.8
2,001
AAT
C
801
ic50
=
0.2
uM
-6.69897
MOAD
ic50=0.2uM
Q9WZC2
Spermidine synthase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC(=CC[NH3+])CCCCC[NH3+])[C@@H](O)[C@H]1O
425.559
-1.311
174.59
10
29
5
9
0.291501
1jq3
1.8
2,001
AAT
D
802
ic50
=
0.2
uM
-6.69897
MOAD
ic50=0.2uM
Q9WZC2
Spermidine synthase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC(=CC[NH3+])CCCCC[NH3+])[C@@H](O)[C@H]1O
425.559
-1.311
174.59
10
29
5
9
0.291501
1jq8
2.0
2,002
LEU-SER
P
1-5
ki
=
1.01
uM
-5.995679
MOAD
Ki=1.01uM
P59071,P59071
Phospholipase A2,Phospholipase A2
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)[O-]
565.668
-2.6613
224.63
16
40
7
8
0.111665
1jq9
1.8
2,002
PHE-LYS
P
1-5
kd
=
3.57
nM
-8.447332
MOAD
Kd=3.57nM
P59071,P59071
Phospholipase A2,Phospholipase A2
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]
657.789
-3.0724
252.27
20
47
8
8
0.06767
1jqd
2.28
2,002
SAH
B
401
ki
=
6.9
uM
-5.161151
MOAD
Ki=6.9uM
P50135
Histamine N-Methyltransferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
1jqd
2.28
2,002
SAH
A
400
ki
=
6.9
uM
-5.161151
MOAD
Ki=6.9uM
P50135
Histamine N-Methyltransferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
1jqe
1.91
2,002
SAH
A
400
ki
=
18,100
nM
-4.742321
BindingDB
Ki=18100nM
P50135
Histamine N-Methyltransferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
1jqe
1.91
2,002
SAH
B
401
ki
=
18,100
nM
-4.742321
BindingDB
Ki=18100nM
P50135
Histamine N-Methyltransferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
1jqv
2.1
2,003
ORO
A
1313
kd
=
117
uM
-3.931814
MOAD
Kd=117.0uM
A2RJT9
Dihydroorotate dehydrogenase A
O=C([O-])c1cc(=O)[nH]c(=O)[nH]1
155.089
-2.5733
105.85
1
11
2
4
0.464306
1jqv
2.1
2,003
ORO
B
2313
kd
=
117
uM
-3.931814
MOAD
Kd=117.0uM
A2RJT9
Dihydroorotate dehydrogenase A
O=C([O-])c1cc(=O)[nH]c(=O)[nH]1
155.089
-2.5733
105.85
1
11
2
4
0.464306
1jqx
1.7
2,003
ORO
A
1313
kd
=
95
uM
-4.022276
MOAD
Kd=95.0uM
A2RJT9
dihydroorotate dehydrogenase A
O=C([O-])c1cc(=O)[nH]c(=O)[nH]1
155.089
-2.5733
105.85
1
11
2
4
0.464306
1jqx
1.7
2,003
ORO
B
2313
kd
=
95
uM
-4.022276
MOAD
Kd=95.0uM
A2RJT9
dihydroorotate dehydrogenase A
O=C([O-])c1cc(=O)[nH]c(=O)[nH]1
155.089
-2.5733
105.85
1
11
2
4
0.464306
1jqy
2.14
2,002
A32
Z
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890,P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
Y
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
X
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
W
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
P
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
V
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
M
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
O
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
D
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
E
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
L
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
G
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
H
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jqy
2.14
2,002
A32
F
104
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P32890,P32890
HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN
O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
472.471
-3.1915
185.29
9
33
6
10
0.121512
1jr0
1.3
2,002
A24
D
104
kd
=
12
uM
-4.920819
MOAD
Kd=12.0uM
P01556,P01556
cholera toxin B subunit,cholera toxin B subunit
O=C(NCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
458.444
-3.5816
185.29
8
32
6
10
0.168052
1jr0
1.3
2,002
A24
E
104
kd
=
12
uM
-4.920819
MOAD
Kd=12.0uM
P01556,P01556
cholera toxin B subunit,cholera toxin B subunit
O=C(NCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
458.444
-3.5816
185.29
8
32
6
10
0.168052
1jr0
1.3
2,002
A24
G
104
kd
=
12
uM
-4.920819
MOAD
Kd=12.0uM
P01556,P01556
cholera toxin B subunit,cholera toxin B subunit
O=C(NCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
458.444
-3.5816
185.29
8
32
6
10
0.168052
1jr0
1.3
2,002
A24
H
104
kd
=
12
uM
-4.920819
MOAD
Kd=12.0uM
P01556,P01556
cholera toxin B subunit,cholera toxin B subunit
O=C(NCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
458.444
-3.5816
185.29
8
32
6
10
0.168052
1jr0
1.3
2,002
A24
F
104
kd
=
12
uM
-4.920819
MOAD
Kd=12.0uM
P01556,P01556
cholera toxin B subunit,cholera toxin B subunit
O=C(NCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1
458.444
-3.5816
185.29
8
32
6
10
0.168052
1jrb
1.9
2,003
ORO
A
1313
kd
=
1,450
uM
-2.838632
MOAD
Kd=1450.0uM
A2RJT9
dihydroorotate dehydrogenase A
O=C([O-])c1cc(=O)[nH]c(=O)[nH]1
155.089
-2.5733
105.85
1
11
2
4
0.464306
1jrb
1.9
2,003
ORO
B
2313
kd
=
1,450
uM
-2.838632
MOAD
Kd=1450.0uM
A2RJT9
dihydroorotate dehydrogenase A
O=C([O-])c1cc(=O)[nH]c(=O)[nH]1
155.089
-2.5733
105.85
1
11
2
4
0.464306
1jrc
1.8
2,003
ORO
A
1313
kd
=
44
uM
-4.356547
MOAD
Kd=44.0uM
A2RJT9
dihydroorotate dehydrogenase A
O=C([O-])c1cc(=O)[nH]c(=O)[nH]1
155.089
-2.5733
105.85
1
11
2
4
0.464306
1jrc
1.8
2,003
ORO
B
2313
kd
=
44
uM
-4.356547
MOAD
Kd=44.0uM
A2RJT9
dihydroorotate dehydrogenase A
O=C([O-])c1cc(=O)[nH]c(=O)[nH]1
155.089
-2.5733
105.85
1
11
2
4
0.464306
1jsv
1.96
2,001
U55
A
400
ic50
=
1,900
nM
-5.721246
BindingDB
IC50=1900nM
P24941
CELL DIVISION PROTEIN KINASE 2
Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
265.298
0.4498
123.99
3
18
3
6
0.739718
1jt1
1.78
2,018
MCO
A
700
ki
=
400
uM
-3.39794
MOAD
Ki=400.0uM
Q9K578
FEZ-1 protein
C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-]
216.282
-0.7068
60.44
3
14
1
4
0.634173
1ju6
2.89
2,001
LYA
B
315
ki
=
1.3
nM
-8.886057
BindingDB
IC50=9500nM,Ki=1.3nM
P04818,P04818
THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
425.401
-2.003
196.92
9
31
4
8
0.301554
1ju6
2.89
2,001
LYA
C
315
ki
=
1.3
nM
-8.886057
BindingDB
IC50=9500nM,Ki=1.3nM
P04818,P04818
THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
425.401
-2.003
196.92
9
31
4
8
0.301554
1ju6
2.89
2,001
LYA
A
317
ki
=
1.3
nM
-8.886057
BindingDB
IC50=9500nM,Ki=1.3nM
P04818,P04818
THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
425.401
-2.003
196.92
9
31
4
8
0.301554
1ju6
2.89
2,001
LYA
D
315
ki
=
1.3
nM
-8.886057
BindingDB
IC50=9500nM,Ki=1.3nM
P04818,P04818
THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
425.401
-2.003
196.92
9
31
4
8
0.301554
1juf
2.0
2,002
SER-LEU
C
2001-2009
ic50
=
1,400
nM
-5.853872
MOAD
ic50=1400.0nM
P01899
H2-Db major histocompatibility antigen
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CO)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)C
1,023.199
-3.0823
377.05
29
73
13
13
0.032867
1juj
3.0
2,001
LYA
D
315
ki
=
1.3
nM
-8.886057
BindingDB
IC50=9500nM,Ki=1.3nM
P04818,P04818
THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
425.401
-2.003
196.92
9
31
4
8
0.301554
1juj
3.0
2,001
LYA
C
315
ki
=
1.3
nM
-8.886057
BindingDB
IC50=9500nM,Ki=1.3nM
P04818,P04818
THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
425.401
-2.003
196.92
9
31
4
8
0.301554
1juj
3.0
2,001
LYA
B
315
ki
=
1.3
nM
-8.886057
BindingDB
IC50=9500nM,Ki=1.3nM
P04818,P04818
THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
425.401
-2.003
196.92
9
31
4
8
0.301554
1juj
3.0
2,001
LYA
A
315
ki
=
1.3
nM
-8.886057
BindingDB
IC50=9500nM,Ki=1.3nM
P04818,P04818
THYMIDYLATE SYNTHASE,THYMIDYLATE SYNTHASE
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
425.401
-2.003
196.92
9
31
4
8
0.301554
1jvu
1.78
2,002
C2P
A
130
ki
=
7,000
nM
-5.154902
BindingDB
Ki=7000nM
P61823
RIBONUCLEASE A
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1
321.182
-3.71
183.02
4
21
3
11
0.466027
1jwt
2.5
2,002
BLI
A
300
ki
=
14
nM
-7.853872
MOAD
Ki=14.0nM
P00734
Prothrombin
NC(=NO)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1
492.602
-0.2763
148.64
6
34
3
6
0.214073
1jyq
2.0
2,002
MAZ-ASN
L
200-203
kd
=
2
nM
-8.69897
MOAD
Kd=2.0nM
P62993
GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2
C[C@@](Cc1ccc(OP(=O)([O-])[O-])cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]
776.565
-3.251
350.61
18
53
5
16
0.06254
1jyq
2.0
2,002
MAZ-ASN
H
200-203
kd
=
2
nM
-8.69897
MOAD
Kd=2.0nM
P62993
GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2
C[C@@](Cc1ccc(OP(=O)([O-])[O-])cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]
776.565
-3.251
350.61
18
53
5
16
0.06254
1jyr
1.55
2,002
ALA-ASN
L
1000-1008
kd
=
18
nM
-7.744727
MOAD
Kd=18.0nM
P62993
GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]
1,069.033
-9.4779
513.7
30
74
12
18
0.031838
1jys
1.9
2,002
ADE
A
233
ki
=
300
uM
-3.522879
MOAD
Ki=300.0uM
P0AF12,P0AF12
MTA/SAH nucleosidase,MTA/SAH nucleosidase
Nc1ncnc2[nH]cnc12
135.13
-0.0649
80.48
0
10
2
4
0.529676
1jys
1.9
2,002
ADE
B
234
ki
=
300
uM
-3.522879
MOAD
Ki=300.0uM
P0AF12,P0AF12
MTA/SAH nucleosidase,MTA/SAH nucleosidase
Nc1ncnc2[nH]cnc12
135.13
-0.0649
80.48
0
10
2
4
0.529676
1jyx
1.75
2,001
IPT
A
2001
ki
=
76,000
nM
-4.119186
BindingDB
Ki=7.6e+4nM
P00722,P00722
Beta-Galactosidase,Beta-Galactosidase
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
238.305
-1.0721
90.15
3
15
4
6
0.500348
1jyx
1.75
2,001
IPT
B
2001
ki
=
76,000
nM
-4.119186
BindingDB
Ki=7.6e+4nM
P00722,P00722
Beta-Galactosidase,Beta-Galactosidase
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
238.305
-1.0721
90.15
3
15
4
6
0.500348
1jyx
1.75
2,001
IPT
C
2001
ki
=
76,000
nM
-4.119186
BindingDB
Ki=7.6e+4nM
P00722,P00722
Beta-Galactosidase,Beta-Galactosidase
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
238.305
-1.0721
90.15
3
15
4
6
0.500348
1jyx
1.75
2,001
IPT
D
2001
ki
=
76,000
nM
-4.119186
BindingDB
Ki=7.6e+4nM
P00722,P00722
Beta-Galactosidase,Beta-Galactosidase
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
238.305
-1.0721
90.15
3
15
4
6
0.500348
1jz7
1.5
2,001
GAL
A
2001
ki
~
400
mM
-0.39794
MOAD
Ki~400.0mM
P00722,P00722
Beta-Galactosidase,Beta-Galactosidase
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
180.156
-3.2214
110.38
1
12
5
6
0.290153
1jz7
1.5
2,001
GAL
B
2001
ki
~
400
mM
-0.39794
MOAD
Ki~400.0mM
P00722,P00722
Beta-Galactosidase,Beta-Galactosidase
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
180.156
-3.2214
110.38
1
12
5
6
0.290153
1jz7
1.5
2,001
GAL
C
2001
ki
~
400
mM
-0.39794
MOAD
Ki~400.0mM
P00722,P00722
Beta-Galactosidase,Beta-Galactosidase
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
180.156
-3.2214
110.38
1
12
5
6
0.290153
1jz7
1.5
2,001
GAL
D
2001
ki
~
400
mM
-0.39794
MOAD
Ki~400.0mM
P00722,P00722
Beta-Galactosidase,Beta-Galactosidase
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
180.156
-3.2214
110.38
1
12
5
6
0.290153
1jzn
2.2
2,003
BGC-GAL
I
1-2
ki
=
80
uM
-4.09691
MOAD
Ki=80.0uM
P21963,P21963
Galactose-specific lectin,Galactose-specific lectin
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
342.297
-5.3972
189.53
4
23
8
11
0.243258
1jzn
2.2
2,003
BGC-GAL
J
1-2
ki
=
80
uM
-4.09691
MOAD
Ki=80.0uM
P21963,P21963
Galactose-specific lectin,Galactose-specific lectin
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
342.297
-5.3972
189.53
4
23
8
11
0.243258
1jzn
2.2
2,003
BGC-GAL
G
1-2
ki
=
80
uM
-4.09691
MOAD
Ki=80.0uM
P21963,P21963
Galactose-specific lectin,Galactose-specific lectin
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
342.297
-5.3972
189.53
4
23
8
11
0.243258
1jzn
2.2
2,003
BGC-GAL
F
1-2
ki
=
80
uM
-4.09691
MOAD
Ki=80.0uM
P21963,P21963
Galactose-specific lectin,Galactose-specific lectin
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
342.297
-5.3972
189.53
4
23
8
11
0.243258
1jzn
2.2
2,003
BGC-GAL
H
1-2
ki
=
80
uM
-4.09691
MOAD
Ki=80.0uM
P21963
Galactose-specific lectin
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
342.297
-5.3972
189.53
4
23
8
11
0.243258
1jzs
2.5
2,001
MRC
A
1301
ki
=
0.25
uM
-6.60206
MOAD
Ki=0.25uM
P56690
Isoleucyl-tRNA synthetase
C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
499.621
1.2578
148.88
16
35
3
9
0.123432
1k06
1.8
2,001
BZD
A
998
ki
=
4.6
uM
-5.337242
MOAD
Ki=4.6uM
P00489
Glycogen Phosphorylase
O=C(NC(=O)c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
326.305
-2.0741
148.35
3
23
6
7
0.373467
1k06
1.8
2,001
BZD
A
920
ki
=
4.6
uM
-5.337242
MOAD
Ki=4.6uM
P00489
Glycogen Phosphorylase
O=C(NC(=O)c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
326.305
-2.0741
148.35
3
23
6
7
0.373467
1k08
2.26
2,001
BZD
A
920
ki
=
4.6
uM
-5.337242
MOAD
Ki=4.6uM
P00489
Glycogen Phosphorylase
O=C(NC(=O)c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
326.305
-2.0741
148.35
3
23
6
7
0.373467
1k08
2.26
2,001
BZD
A
998
ki
=
4.6
uM
-5.337242
MOAD
Ki=4.6uM
P00489
Glycogen Phosphorylase
O=C(NC(=O)c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
326.305
-2.0741
148.35
3
23
6
7
0.373467
1k0j
2.2
2,002
NDP
A
398
ki
=
1.1
mM
-2.958607
MOAD
Ki=1.1mM
P20586
P-HYDROXYBENZOATE HYDROXYLASE
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
1k0u
3.0
2,001
DEA
B
2433
ic50
=
30
nM
-7.522879
BindingDB
IC50=30nM
P10760,P10760
S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE,S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE
Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)[O-]
252.21
-3.1198
150.21
4
18
3
9
0.516702
1k0u
3.0
2,001
DEA
C
3433
ic50
=
30
nM
-7.522879
BindingDB
IC50=30nM
P10760,P10760
S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE,S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE
Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)[O-]
252.21
-3.1198
150.21
4
18
3
9
0.516702
1k0u
3.0
2,001
DEA
D
4433
ic50
=
30
nM
-7.522879
BindingDB
IC50=30nM
P10760,P10760
S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE,S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE
Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)[O-]
252.21
-3.1198
150.21
4
18
3
9
0.516702
1k0u
3.0
2,001
DEA
E
5433
ic50
=
30
nM
-7.522879
BindingDB
IC50=30nM
P10760,P10760
S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE,S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE
Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)[O-]
252.21
-3.1198
150.21
4
18
3
9
0.516702
1k0u
3.0
2,001
DEA
F
6433
ic50
=
30
nM
-7.522879
BindingDB
IC50=30nM
P10760,P10760
S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE,S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE
Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)[O-]
252.21
-3.1198
150.21
4
18
3
9
0.516702
1k0u
3.0
2,001
DEA
G
7433
ic50
=
30
nM
-7.522879
BindingDB
IC50=30nM
P10760,P10760
S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE,S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE
Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)[O-]
252.21
-3.1198
150.21
4
18
3
9
0.516702
1k0u
3.0
2,001
DEA
H
8433
ic50
=
30
nM
-7.522879
BindingDB
IC50=30nM
P10760,P10760
S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE,S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE
Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)[O-]
252.21
-3.1198
150.21
4
18
3
9
0.516702
1k0u
3.0
2,001
DEA
A
1433
ic50
=
30
nM
-7.522879
BindingDB
IC50=30nM
P10760,P10760
S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE,S-ADENOSYL-L-HOMOCYSTEINE HYDROLASE
Nc1ncnc2c1ncn2C[C@@H](O)[C@@H](O)C(=O)[O-]
252.21
-3.1198
150.21
4
18
3
9
0.516702