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
1o39
1.59
2,003
780
A
246
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
P00760
BETA-TRYPSIN
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
329.383
2.0669
100.52
3
25
4
2
0.341779
1o3b
1.75
2,003
780
A
246
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
P00760
BETA-TRYPSIN
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
329.383
2.0669
100.52
3
25
4
2
0.341779
1o3d
1.33
2,003
780
A
246
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
P00760
BETA-TRYPSIN
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
329.383
2.0669
100.52
3
25
4
2
0.341779
1o3e
1.64
2,003
696
A
246
ki
=
0.011
uM
-7.958607
MOAD
Ki=0.011uM
P00760
BETA-TRYPSIN
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
328.395
2.6719
87.63
3
25
4
1
0.344081
1o3f
1.55
2,003
696
A
246
ki
=
0.011
uM
-7.958607
MOAD
Ki=0.011uM
P00760
BETA-TRYPSIN
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
328.395
2.6719
87.63
3
25
4
1
0.344081
1o3g
1.55
2,003
696
A
246
ki
=
0.011
uM
-7.958607
MOAD
Ki=0.011uM
P00760
BETA-TRYPSIN
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
328.395
2.6719
87.63
3
25
4
1
0.344081
1o3h
1.53
2,003
907
A
246
ki
=
0.05
uM
-7.30103
MOAD
Ki=0.05uM
P00760
BETA-TRYPSIN
Cc1cc(Br)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1
345.22
2.07582
87.63
2
21
4
1
0.423298
1o3i
1.51
2,003
907
A
246
ki
=
0.05
uM
-7.30103
MOAD
Ki=0.05uM
P00760
BETA-TRYPSIN
Cc1cc(Br)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1
345.22
2.07582
87.63
2
21
4
1
0.423298
1o3j
1.4
2,003
334
A
246
ki
=
0.17
uM
-6.769551
MOAD
Ki=0.17uM
P00760
BETA-TRYPSIN
Cc1cc(Br)c(O)c(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1
346.208
1.47082
100.52
2
21
4
2
0.417551
1o3k
1.43
2,003
334
A
246
ki
=
0.17
uM
-6.769551
MOAD
Ki=0.17uM
P00760
BETA-TRYPSIN
Cc1cc(Br)c(O)c(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1
346.208
1.47082
100.52
2
21
4
2
0.417551
1o3p
1.81
2,003
655
B
251
ki
=
0.22
uM
-6.657577
MOAD
Ki=0.22uM
P00749,P00749
Urokinase-type plasminogen activator,Urokinase-type plasminogen activator
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1
337.403
1.7213
109.75
4
25
4
3
0.429066
1o42
1.7
2,004
843
A
300
ic50
=
9
nM
-8.045757
MOAD
ic50=9.0nM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
577.574
2.3058
150.93
10
41
2
7
0.351102
1o44
1.7
2,004
852
A
300
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
CC(=O)N[C@@H](Cc1ccc(C(C(=O)[O-])C(=O)[O-])c(C(=O)[O-])c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
626.642
-0.9548
198.9
12
46
2
9
0.237897
1o46
2.0
2,004
903
A
300
ic50
=
10
nM
-8
MOAD
ic50=10.0nM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(F)(C(=O)[O-])C(=O)[O-]
659.667
0.5495
185.07
12
48
2
9
0.207014
1o47
1.8
2,004
822
A
300
ic50
=
4
nM
-8.39794
MOAD
ic50=4.0nM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
611.582
3.0613
141.7
10
43
2
6
0.337828
1o48
1.55
2,004
853
A
300
ic50
=
450
nM
-6.346787
MOAD
ic50=450.0nM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
CC(=O)N[C@@H](Cc1ccc(CC(=O)[O-])c(C(=O)[O-])c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
583.641
0.7542
158.77
11
43
2
7
0.337115
1o49
1.7
2,004
493
A
300
ic50
=
437
nM
-6.359519
MOAD
ic50=437.0nM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
CC(=O)N[C@@H](Cc1ccc(OCC(=O)[O-])c(P(=O)([O-])[O-])c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
634.602
-0.234
191.06
12
45
2
9
0.253397
1o4b
1.85
2,004
876
A
300
ic50
=
2,000
nM
-5.69897
MOAD
ic50=2000.0nM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
CC(=O)N[C@@H](Cc1ccc(P(=O)([O-])[O-])c(P(=O)([O-])[O-])c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
639.538
-0.8237
204.89
10
44
2
9
0.265529
1o4f
2.0
2,004
790
A
300
ic50
=
0.3
mM
-3.522879
MOAD
ic50=0.3mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
O=P([O-])([O-])Oc1cccc2c1NCCC2
227.156
0.2522
84.45
2
15
1
5
0.731917
1o4g
1.55
2,004
I59
A
300
ic50
>
5
mM
-2.30103
MOAD
ic50>5.0mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
O=P([O-])([O-])[C@H](O)c1cccc2ccccc12
236.163
0.7444
83.42
2
16
1
4
0.779387
1o4h
2.25
2,004
772
A
300
ic50
=
3.6
mM
-2.443697
MOAD
ic50=3.6mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
N#Cc1ccc2cccc(OP(=O)([O-])[O-])c2n1
248.134
0.31398
109.1
2
17
0
6
0.707315
1o4j
1.7
2,004
IS2
A
300
ic50
=
4.4
mM
-2.356547
MOAD
ic50=4.4mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
CCc1ccc(NC(=O)P(=O)([O-])[O-])cc1
227.156
0.6946
92.29
3
15
1
4
0.768718
1o4l
1.65
2,004
CIT
A
300
ic50
>
40
mM
-1.39794
MOAD
ic50>40.0mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
189.099
-5.2526
140.62
5
13
1
7
0.454904
1o4m
1.6
2,004
MLA
A
300
ic50
>
40
mM
-1.39794
MOAD
ic50>40.0mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
O=C([O-])CC(=O)[O-]
102.045
-3.1237
80.26
2
7
0
4
0.345207
1o4n
1.6
2,004
OXD
A
109
ic50
>
40
mM
-1.39794
MOAD
ic50>40.0mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
O=C([O-])C(=O)[O-]
88.018
-3.5138
80.26
0
6
0
4
0.287408
1o4o
1.7
2,004
HPS
A
300
ic50
=
3.5
mM
-2.455932
MOAD
ic50=3.5mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
O=P([O-])([O-])Oc1ccccc1
172.076
-0.1059
72.42
2
11
0
4
0.583321
1o4o
1.7
2,004
HPS
A
400
ic50
=
3.5
mM
-2.455932
MOAD
ic50=3.5mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
O=P([O-])([O-])Oc1ccccc1
172.076
-0.1059
72.42
2
11
0
4
0.583321
1o4p
1.9
2,004
791
A
300
ic50
=
2.5
mM
-2.60206
MOAD
ic50=2.5mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
O=C([O-])C(C(=O)[O-])c1ccccc1
178.143
-1.73
80.26
3
13
0
4
0.514913
1o4q
1.7
2,004
256
A
300
ic50
=
3.2
mM
-2.49485
MOAD
ic50=3.2mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
O=C([O-])[C@@H](c1ccccc1)S(=O)(=O)[O-]
214.198
-0.9772
97.33
3
14
0
5
0.60232
1o4r
1.5
2,004
787
A
300
ic50
=
3.9
mM
-2.408935
MOAD
ic50=3.9mM
P12931
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC
O=P([O-])([O-])C(c1ccccc1)P(=O)([O-])[O-]
248.067
-1.4874
126.38
3
15
0
6
0.599475
1o5a
1.68
2,004
696
B
251
ki
=
0.38
uM
-6.420216
MOAD
Ki=0.38uM
P00749,P00749
Urokinase-type plasminogen activator,Urokinase-type plasminogen activator
NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
328.395
2.6719
87.63
3
25
4
1
0.344081
1o5b
1.85
2,004
ESI
B
251
ki
=
1.7
uM
-5.769551
MOAD
Ki=1.7uM
P00749,P00749
Urokinase-type plasminogen activator,Urokinase-type plasminogen activator
NC(=[NH2+])c1cc2c(I)cccc2s1
303.148
0.9703
51.61
1
13
2
1
0.460298
1o5c
1.63
2,004
CR9
B
251
ki
=
6
uM
-5.221849
MOAD
Ki=6.0uM
P00749,P00749
Urokinase-type plasminogen activator,Urokinase-type plasminogen activator
C[C@@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O
383.447
2.4965
109.75
4
28
4
3
0.409781
1o5e
1.75
2,004
132
H
256
ki
=
1.8
uM
-5.744727
MOAD
Ki=1.8uM
P05981,P05981
Serine protease hepsin,Serine protease hepsin
NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl
362.84
3.3253
87.63
3
26
4
1
0.332564
1o5g
1.75
2,004
CR9
H
393
ki
=
11
uM
-4.958607
MOAD
Ki=11.0uM
P00734,P00734
Prothrombin,Prothrombin
C[C@H]1CCCC[C@H]1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O
383.447
2.4965
109.75
4
28
4
3
0.409781
1o5m
2.3
2,003
336
B
3001
ic50
=
1.9
nM
-8.721246
MOAD
ic50=1.9nM
Q04631,Q02293
Protein farnesyltransferase alpha subunit,Protein farnesyltransferase beta subunit
NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
638.832
5.9099
79.53
3
36
1
3
0.454301
1o5r
2.35
2,004
FR9
A
1001
ki
=
7.5
nM
-8.124939
MOAD
Ki=7.5nM
P56658
Adenosine deaminase
NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1
446.511
2.8821
127.2
9
33
4
6
0.315195
1o6i
1.7
2,003
0HZ
A
1516
ki
=
0.65
mM
-3.187087
MOAD
Ki=0.65mM
P11797
Chitinase
NC(=[NH2+])NCCC[C@@H]1N=C(O)[C@H]2CCCN2C1=O
254.314
-2.2403
116.54
4
18
4
2
0.257683
1o6i
1.7
2,003
0HZ
B
1519
ki
=
0.65
mM
-3.187087
MOAD
Ki=0.65mM
P11797
Chitinase
NC(=[NH2+])NCCC[C@@H]1N=C(O)[C@H]2CCCN2C1=O
254.314
-2.2403
116.54
4
18
4
2
0.257683
1o7o
1.97
2,003
BGC-GAL
D
1-2
kd
=
2.69
mM
-2.570248
MOAD
Kd=2.69mM
P14769
N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE
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
1o7o
1.97
2,003
UDP
A
1371
kd
=
0.032
mM
-4.49485
MOAD
Kd=0.032mM
P14769
N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
401.137
-4.5139
226.33
6
25
3
13
0.383169
1o7o
1.97
2,003
UDP
B
2371
kd
=
0.032
mM
-4.49485
MOAD
Kd=0.032mM
P14769
N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
401.137
-4.5139
226.33
6
25
3
13
0.383169
1o7o
1.97
2,003
BGC-GAL
C
1-2
kd
=
2.69
mM
-2.570248
MOAD
Kd=2.69mM
P14769
N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE
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
1o7q
1.3
2,003
UDP
B
1376
kd
=
0.032
mM
-4.49485
MOAD
Kd=0.032mM
P14769
N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
401.137
-4.5139
226.33
6
25
3
13
0.383169
1o7q
1.3
2,003
UDP
B
1377
kd
=
0.032
mM
-4.49485
MOAD
Kd=0.032mM
P14769
N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
401.137
-4.5139
226.33
6
25
3
13
0.383169
1o7q
1.3
2,003
UDP
A
1374
kd
=
0.032
mM
-4.49485
MOAD
Kd=0.032mM
P14769
N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
401.137
-4.5139
226.33
6
25
3
13
0.383169
1o7q
1.3
2,003
UDP
A
1375
kd
=
0.032
mM
-4.49485
MOAD
Kd=0.032mM
P14769
N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
401.137
-4.5139
226.33
6
25
3
13
0.383169
1o86
2.0
2,003
LPR
A
702
ic50
=
1.2
nM
-8.920819
BindingDB
IC50=1.2nM
P12821
ANGIOTENSIN CONVERTING ENZYME
[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]
405.495
-3.1772
144.82
12
29
2
5
0.352332
1o8b
1.25
2,003
ABF
A
1269
ki
=
2.1
mM
-2.677781
MOAD
Ki=2.1mM
P0A7Z0
RIBOSE 5-PHOSPHATE ISOMERASE
O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O
228.093
-3.7293
142.34
3
14
3
8
0.418145
1o8b
1.25
2,003
ABF
B
1269
ki
=
2.1
mM
-2.677781
MOAD
Ki=2.1mM
P0A7Z0
RIBOSE 5-PHOSPHATE ISOMERASE
O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O
228.093
-3.7293
142.34
3
14
3
8
0.418145
1o9d
2.3
2,003
GLN-VAL
P
1-5
kd
=
2.5
uM
-5.60206
MOAD
Kd=2.5uM
P93343
14-3-3-LIKE PROTEIN C
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)OP(=O)([O-])[O-])C(=O)[O-]
674.601
-6.6181
340.14
19
46
8
13
0.063354
1o9f
2.7
2,003
FSC
A
1240
kd
=
0.7
uM
-6.154902
BioLiP
Kd=0.7uM (12606564)
P93343,Q40409
14-3-3-LIKE PROTEIN C,PLASMA MEMBRANE H+ ATPASE
C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O
680.832
2.6075
170.44
12
48
4
12
0.175856
1o9f
2.7
2,003
GLN-VAL
P
1-5
kd
=
0.7
uM
-6.154902
BioLiP
Kd=0.7uM (12606564)
P93343
14-3-3-LIKE PROTEIN C
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)OP(=O)([O-])[O-])C(=O)[O-]
674.601
-6.6181
340.14
19
46
8
13
0.063354
1o9w
1.65
2,003
NAG
A
1177
kd
=
1.18
mM
-2.928118
MOAD
Kd=1.18mM
Q99003
F17A-G FIMBRIAL ADHESIN
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
221.209
-3.0776
119.25
2
15
5
6
0.337239
1oar
2.23
2,004
AZN
I
500
kd
=
40
nM
-7.39794
MOAD
Kd=40.0nM
P01724,P01724
IMMUNOGLOBULING E,IMMUNOGLOBULING E
O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O
319.27
0.7773
131.8
1
22
2
7
0.499981
1oar
2.23
2,004
AZN
H
500
kd
=
40
nM
-7.39794
MOAD
Kd=40.0nM
P01724,P01724
IMMUNOGLOBULING E,IMMUNOGLOBULING E
O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O
319.27
0.7773
131.8
1
22
2
7
0.499981
1oar
2.23
2,004
AZN
J
500
kd
=
40
nM
-7.39794
MOAD
Kd=40.0nM
P01724,P01724
IMMUNOGLOBULING E,IMMUNOGLOBULING E
O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O
319.27
0.7773
131.8
1
22
2
7
0.499981
1oar
2.23
2,004
AZN
K
500
kd
=
40
nM
-7.39794
MOAD
Kd=40.0nM
P01724,P01724
IMMUNOGLOBULING E,IMMUNOGLOBULING E
O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O
319.27
0.7773
131.8
1
22
2
7
0.499981
1oba
2.45
2,003
CHT
A
1341
kd
=
3.6
mM
-2.443697
MOAD
Kd=3.6mM
P15057
LYSOZYME
C[N+](C)(C)CCO
104.173
-0.3151
20.23
2
7
1
1
0.476184
1oba
2.45
2,003
CHT
A
1340
kd
=
3.6
mM
-2.443697
MOAD
Kd=3.6mM
P15057
LYSOZYME
C[N+](C)(C)CCO
104.173
-0.3151
20.23
2
7
1
1
0.476184
1obo
1.2
2,003
FMN
A
1170
kd
=
6.72
nM
-8.172631
MOAD
Kd=6.72nM
P0A3E0,P0A3E0
FLAVODOXIN,FLAVODOXIN
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
1obo
1.2
2,003
FMN
B
2170
kd
=
6.72
nM
-8.172631
MOAD
Kd=6.72nM
P0A3E0
FLAVODOXIN
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
1obv
2.1
2,003
FMN
A
1170
kd
=
1.04
nM
-8.982967
MOAD
Kd=1.04nM
P0A3E0
FLAVODOXIN
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
1odi
2.4
2,003
ADN
D
1237
kd
=
62
uM
-4.207608
MOAD
Kd=62.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
267.245
-1.98
139.54
2
19
4
9
0.49052
1odi
2.4
2,003
ADN
A
1237
kd
=
62
uM
-4.207608
MOAD
Kd=62.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
267.245
-1.98
139.54
2
19
4
9
0.49052
1odi
2.4
2,003
ADN
B
1237
kd
=
62
uM
-4.207608
MOAD
Kd=62.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
267.245
-1.98
139.54
2
19
4
9
0.49052
1odi
2.4
2,003
ADN
C
1238
kd
=
62
uM
-4.207608
MOAD
Kd=62.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
267.245
-1.98
139.54
2
19
4
9
0.49052
1odi
2.4
2,003
ADN
E
1237
kd
=
62
uM
-4.207608
MOAD
Kd=62.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
267.245
-1.98
139.54
2
19
4
9
0.49052
1odi
2.4
2,003
ADN
F
1238
kd
=
62
uM
-4.207608
MOAD
Kd=62.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
267.245
-1.98
139.54
2
19
4
9
0.49052
1odj
2.4
2,003
GMP
F
1237
kd
=
80
uM
-4.09691
MOAD
Kd=80.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
283.244
-2.6867
159.51
2
20
5
9
0.398137
1odj
2.4
2,003
GMP
E
1237
kd
=
80
uM
-4.09691
MOAD
Kd=80.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
283.244
-2.6867
159.51
2
20
5
9
0.398137
1odj
2.4
2,003
GMP
D
1237
kd
=
80
uM
-4.09691
MOAD
Kd=80.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
283.244
-2.6867
159.51
2
20
5
9
0.398137
1odj
2.4
2,003
GMP
B
1237
kd
=
80
uM
-4.09691
MOAD
Kd=80.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
283.244
-2.6867
159.51
2
20
5
9
0.398137
1odj
2.4
2,003
GMP
A
1237
kd
=
80
uM
-4.09691
MOAD
Kd=80.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
283.244
-2.6867
159.51
2
20
5
9
0.398137
1odj
2.4
2,003
GMP
C
1237
kd
=
80
uM
-4.09691
MOAD
Kd=80.0uM
Q5SID9,Q5SID9
PURINE NUCLEOSIDE PHOSPHORYLASE,PURINE NUCLEOSIDE PHOSPHORYLASE
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
283.244
-2.6867
159.51
2
20
5
9
0.398137
1odw
2.1
1,997
0E8
A
201
ki
=
100
nM
-7
MOAD
Ki=100.0nM
P04585,P04585
HIV-1 PROTEASE,HIV-1 PROTEASE
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
544.713
2.5436
133.73
12
39
5
6
0.278911
1ody
2.0
1,999
LP1
A
201
ki
=
8
nM
-8.09691
MOAD
Ki=8.0nM
P04585,P04585
HIV-1 PROTEASE,HIV-1 PROTEASE
CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
794.994
3.5705
208.82
20
58
7
7
0.070726
1oe0
2.4
2,003
TTP
D
300
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
Q9XZT6,Q9XZT6
DEOXYRIBONUCLEOSIDE KINASE,DEOXYRIBONUCLEOSIDE KINASE
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
478.136
-3.69128
255.46
8
29
2
15
0.341142
1oe0
2.4
2,003
TTP
B
300
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
Q9XZT6,Q9XZT6
DEOXYRIBONUCLEOSIDE KINASE,DEOXYRIBONUCLEOSIDE KINASE
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
478.136
-3.69128
255.46
8
29
2
15
0.341142
1oe0
2.4
2,003
TTP
C
300
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
Q9XZT6
DEOXYRIBONUCLEOSIDE KINASE
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
478.136
-3.69128
255.46
8
29
2
15
0.341142
1oe0
2.4
2,003
TTP
A
300
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
Q9XZT6
DEOXYRIBONUCLEOSIDE KINASE
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
478.136
-3.69128
255.46
8
29
2
15
0.341142
1oe7
1.8
2,003
GSH
A
301
kd
=
9
uM
-5.045757
MOAD
Kd=9.0uM
P30114,P30114
GLUTATHIONE S-TRANSFERASE,GLUTATHIONE S-TRANSFERASE
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]
306.32
-5.5923
166.1
9
20
4
7
0.309818
1oe7
1.8
2,003
GSH
B
301
kd
=
9
uM
-5.045757
MOAD
Kd=9.0uM
P30114,P30114
GLUTATHIONE S-TRANSFERASE,GLUTATHIONE S-TRANSFERASE
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]
306.32
-5.5923
166.1
9
20
4
7
0.309818
1oe8
1.65
2,003
GSH
A
301
kd
=
9
uM
-5.045757
MOAD
Kd=9.0uM
P30114,P30114
GLUTATHIONE S-TRANSFERASE,GLUTATHIONE S-TRANSFERASE
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]
306.32
-5.5923
166.1
9
20
4
7
0.309818
1oe8
1.65
2,003
GSH
B
301
kd
=
9
uM
-5.045757
MOAD
Kd=9.0uM
P30114,P30114
GLUTATHIONE S-TRANSFERASE,GLUTATHIONE S-TRANSFERASE
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]
306.32
-5.5923
166.1
9
20
4
7
0.309818
1of1
1.95
2,004
SCT
B
500
ic50
=
15
uM
-4.823909
MOAD
ic50=15.0uM
P0DTH5
THYMIDINE KINASE
Cc1cn([C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(=O)[nH]c1=O
252.27
-1.06668
95.32
2
18
3
5
0.624515
1of1
1.95
2,004
SCT
A
400
ic50
=
15
uM
-4.823909
MOAD
ic50=15.0uM
P0DTH5
THYMIDINE KINASE
Cc1cn([C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(=O)[nH]c1=O
252.27
-1.06668
95.32
2
18
3
5
0.624515
1ofz
1.5
2,003
FUL
B
1318
kd
=
24.1
uM
-4.617983
MOAD
Kd=24.1uM
P18891
FUCOSE-SPECIFIC LECTIN
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
164.157
-2.1938
90.15
0
11
4
5
0.326216
1ofz
1.5
2,003
FUL
A
1314
kd
=
24.1
uM
-4.617983
MOAD
Kd=24.1uM
P18891
FUCOSE-SPECIFIC LECTIN
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
164.157
-2.1938
90.15
0
11
4
5
0.326216
1ofz
1.5
2,003
FUL
A
1315
kd
=
24.1
uM
-4.617983
MOAD
Kd=24.1uM
P18891
FUCOSE-SPECIFIC LECTIN
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
164.157
-2.1938
90.15
0
11
4
5
0.326216
1ofz
1.5
2,003
FUL
A
1317
kd
=
24.1
uM
-4.617983
MOAD
Kd=24.1uM
P18891
FUCOSE-SPECIFIC LECTIN
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
164.157
-2.1938
90.15
0
11
4
5
0.326216
1ofz
1.5
2,003
FUL
A
1313
kd
=
24.1
uM
-4.617983
MOAD
Kd=24.1uM
P18891
FUCOSE-SPECIFIC LECTIN
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
164.157
-2.1938
90.15
0
11
4
5
0.326216
1ofz
1.5
2,003
FUL
B
1317
kd
=
24.1
uM
-4.617983
MOAD
Kd=24.1uM
P18891
FUCOSE-SPECIFIC LECTIN
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
164.157
-2.1938
90.15
0
11
4
5
0.326216
1ofz
1.5
2,003
FUL
B
1313
kd
=
24.1
uM
-4.617983
MOAD
Kd=24.1uM
P18891
FUCOSE-SPECIFIC LECTIN
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
164.157
-2.1938
90.15
0
11
4
5
0.326216
1ofz
1.5
2,003
FUL
B
1315
kd
=
24.1
uM
-4.617983
MOAD
Kd=24.1uM
P18891
FUCOSE-SPECIFIC LECTIN
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
164.157
-2.1938
90.15
0
11
4
5
0.326216
1ogd
1.95
2,003
RIP
A
1134
kd
=
0.93
mM
-3.031517
MOAD
Kd=0.93mM
P36946,P36946
HIGH AFFINITY RIBOSE TRANSPORT PROTEIN RBSD,HIGH AFFINITY RIBOSE TRANSPORT PROTEIN RBSD
O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O
150.13
-2.5823
90.15
0
10
4
5
0.30425
1ogd
1.95
2,003
RIP
B
1132
kd
=
0.93
mM
-3.031517
MOAD
Kd=0.93mM
P36946,P36946
HIGH AFFINITY RIBOSE TRANSPORT PROTEIN RBSD,HIGH AFFINITY RIBOSE TRANSPORT PROTEIN RBSD
O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O
150.13
-2.5823
90.15
0
10
4
5
0.30425
1ogd
1.95
2,003
RIP
C
1132
kd
=
0.93
mM
-3.031517
MOAD
Kd=0.93mM
P36946,P36946
HIGH AFFINITY RIBOSE TRANSPORT PROTEIN RBSD,HIGH AFFINITY RIBOSE TRANSPORT PROTEIN RBSD
O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O
150.13
-2.5823
90.15
0
10
4
5
0.30425
1ogd
1.95
2,003
RIP
D
1132
kd
=
0.93
mM
-3.031517
MOAD
Kd=0.93mM
P36946,P36946
HIGH AFFINITY RIBOSE TRANSPORT PROTEIN RBSD,HIGH AFFINITY RIBOSE TRANSPORT PROTEIN RBSD
O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O
150.13
-2.5823
90.15
0
10
4
5
0.30425
1ogd
1.95
2,003
RIP
E
1132
kd
=
0.93
mM
-3.031517
MOAD
Kd=0.93mM
P36946,P36946
HIGH AFFINITY RIBOSE TRANSPORT PROTEIN RBSD,HIGH AFFINITY RIBOSE TRANSPORT PROTEIN RBSD
O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O
150.13
-2.5823
90.15
0
10
4
5
0.30425