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
2byr
2.45
2,005
MLK
E
301
kd
=
2.8
nM
-8.552842
MOAD
Kd=2.8nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
683.819
0.618
145.5
9
49
3
10
0.250352
2byr
2.45
2,005
MLK
A
301
kd
=
2.8
nM
-8.552842
MOAD
Kd=2.8nM
Q8WSF8,Q8WSF8,Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
683.819
0.618
145.5
9
49
3
10
0.250352
2byr
2.45
2,005
MLK
B
301
kd
=
2.8
nM
-8.552842
MOAD
Kd=2.8nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
683.819
0.618
145.5
9
49
3
10
0.250352
2byr
2.45
2,005
MLK
C
301
kd
=
2.8
nM
-8.552842
MOAD
Kd=2.8nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
683.819
0.618
145.5
9
49
3
10
0.250352
2byr
2.45
2,005
MLK
D
301
kd
=
2.8
nM
-8.552842
MOAD
Kd=2.8nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
683.819
0.618
145.5
9
49
3
10
0.250352
2byr
2.45
2,005
MLK
F
301
kd
=
2.8
nM
-8.552842
MOAD
Kd=2.8nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
683.819
0.618
145.5
9
49
3
10
0.250352
2byr
2.45
2,005
MLK
G
301
kd
=
2.8
nM
-8.552842
MOAD
Kd=2.8nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
683.819
0.618
145.5
9
49
3
10
0.250352
2byr
2.45
2,005
MLK
H
301
kd
=
2.8
nM
-8.552842
MOAD
Kd=2.8nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
683.819
0.618
145.5
9
49
3
10
0.250352
2byr
2.45
2,005
MLK
I
301
kd
=
2.8
nM
-8.552842
MOAD
Kd=2.8nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
683.819
0.618
145.5
9
49
3
10
0.250352
2byr
2.45
2,005
MLK
J
301
kd
=
2.8
nM
-8.552842
MOAD
Kd=2.8nM
Q8WSF8,Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
683.819
0.618
145.5
9
49
3
10
0.250352
2bys
2.05
2,005
LOB
E
301
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
C[N@@H+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
338.471
2.8189
41.74
6
25
2
2
0.795488
2bys
2.05
2,005
LOB
J
301
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
C[N@@H+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
338.471
2.8189
41.74
6
25
2
2
0.795488
2bys
2.05
2,005
LOB
I
301
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
C[N@@H+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
338.471
2.8189
41.74
6
25
2
2
0.795488
2bys
2.05
2,005
LOB
H
301
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
C[N@@H+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
338.471
2.8189
41.74
6
25
2
2
0.795488
2bys
2.05
2,005
LOB
G
301
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
C[N@@H+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
338.471
2.8189
41.74
6
25
2
2
0.795488
2bys
2.05
2,005
LOB
F
301
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
C[N@@H+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
338.471
2.8189
41.74
6
25
2
2
0.795488
2bys
2.05
2,005
LOB
A
301
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
C[N@@H+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
338.471
2.8189
41.74
6
25
2
2
0.795488
2bys
2.05
2,005
LOB
D
301
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
C[N@@H+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
338.471
2.8189
41.74
6
25
2
2
0.795488
2bys
2.05
2,005
LOB
C
301
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
C[N@@H+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
338.471
2.8189
41.74
6
25
2
2
0.795488
2bys
2.05
2,005
LOB
B
301
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
Q8WSF8,Q8WSF8
ACETYLCHOLINE-BINDING PROTEIN,ACETYLCHOLINE-BINDING PROTEIN
C[N@@H+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
338.471
2.8189
41.74
6
25
2
2
0.795488
2bz6
1.6
2,006
346
H
1258
ki
=
0.081
uM
-7.091515
MOAD
Ki=0.081uM
P08709,P08709
BLOOD COAGULATION FACTOR VIIA,BLOOD COAGULATION FACTOR VIIA
CCOc1cc(O[C@@H]2CCOC2)c(F)c([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1
417.437
-0.2404
131.46
9
30
3
6
0.378988
2bza
1.9
1,999
ABN
A
703
ki
=
1.58
mM
-2.801343
MOAD
Ki=1.58mM
P00760
PROTEIN (TRYPSIN)
[NH3+]Cc1ccccc1
108.164
0.4285
27.64
1
8
1
0
0.539985
2bzd
2.0
2,005
GAL
C
1649
kd
~
1
mM
-3
MOAD
Kd~1.0mM
Q02834
BACTERIAL SIALIDASE
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
2bzd
2.0
2,005
GAL
B
1649
kd
~
1
mM
-3
MOAD
Kd~1.0mM
Q02834
BACTERIAL SIALIDASE
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
2bzd
2.0
2,005
GAL
A
1649
kd
~
1
mM
-3
MOAD
Kd~1.0mM
Q02834
BACTERIAL SIALIDASE
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
2bzz
0.98
2,006
AP5
A
2135
ki
=
0.37
uM
-6.431798
MOAD
Ki=0.37uM
P10153
NONSECRETORY RIBONUCLEASE
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
911.33
-5.4894
494.65
16
57
6
32
0.057107
2c02
2.0
2,006
ADP
A
1135
ki
=
70
uM
-4.154902
MOAD
Ki=70.0uM
P10153
NONSECRETORY RIBONUCLEASE
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
424.179
-3.642
241.09
6
27
3
15
0.378904
2c0o
2.85
2,006
L2G
B
1506
ic50
=
1,220
nM
-5.91364
BindingDB
IC50=1220nM
P08631
TYROSINE-PROTEIN KINASE HCK
COc1cc(-c2nn([C@H]3CC[C@H]([NH+]4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
622.754
3.0588
137.63
6
46
3
9
0.264774
2c0o
2.85
2,006
L2G
A
1506
ic50
=
1,220
nM
-5.91364
BindingDB
IC50=1220nM
P08631
TYROSINE-PROTEIN KINASE HCK
COc1cc(-c2nn([C@H]3CC[C@H]([NH+]4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
622.754
3.0588
137.63
6
46
3
9
0.264774
2c12
2.07
2,006
SPM
F
1433
ki
~
200
mM
-0.69897
MOAD
Ki~200.0mM
Q8X1D8,Q8X1D8
NITROALKANE OXIDASE,NITROALKANE OXIDASE
[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]
206.378
-3.8426
88.5
11
14
4
0
0.249555
2c12
2.07
2,006
SPM
C
1434
ki
~
200
mM
-0.69897
MOAD
Ki~200.0mM
Q8X1D8,Q8X1D8
NITROALKANE OXIDASE,NITROALKANE OXIDASE
[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]
206.378
-3.8426
88.5
11
14
4
0
0.249555
2c12
2.07
2,006
SPM
D
1434
ki
~
200
mM
-0.69897
MOAD
Ki~200.0mM
Q8X1D8,Q8X1D8
NITROALKANE OXIDASE,NITROALKANE OXIDASE
[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]
206.378
-3.8426
88.5
11
14
4
0
0.249555
2c12
2.07
2,006
SPM
B
1433
ki
~
200
mM
-0.69897
MOAD
Ki~200.0mM
Q8X1D8,Q8X1D8
NITROALKANE OXIDASE,NITROALKANE OXIDASE
[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]
206.378
-3.8426
88.5
11
14
4
0
0.249555
2c1a
1.95
2,005
I5S
A
1351
ic50
=
0.17
uM
-6.769551
MOAD
ic50=0.17uM
P00517,P61925
CAMP-DEPENDENT PROTEIN KINASE,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR
O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12
420.942
1.9467
84.9
10
28
2
4
0.49078
2c1b
2.0
2,005
CQP
A
1351
ic50
=
0.4
uM
-6.39794
MOAD
ic50=0.4uM
P00517,P61925
CAMP-DEPENDENT PROTEIN KINASE,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR
O=S(=O)(NC[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)C[NH2+]1)c1cccc2cnccc12
432.953
2.0876
84.9
7
29
2
4
0.598306
2c1q
2.1
2,007
BTN
A
1126
kd
~
0.1
pM
-13
MOAD
Kd~0.1pM
null
null
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
2c3i
1.9
2,005
IYZ
B
1306
kd
=
25
nM
-7.60206
MOAD
Kd=25.0nM
P11309
PROTO-ONCOGENE SERINE THREONINE PROTEIN KINASE PIM1
CC(=O)c1cccc(-c2cnc3ccc(NCC4CC4)nn23)c1
306.369
3.4208
59.29
5
23
1
5
0.73377
2c3j
2.1
2,005
DBQ
A
1271
ki
=
0.659
uM
-6.181115
MOAD
Ki=0.659uM
O14757
SERINE/THREONINE-PROTEIN KINASE CHK1
NC1=[NH+]/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1
246.25
-2.6156
113.98
0
18
5
3
0.322925
2c3k
2.6
2,005
ABO
A
1271
ki
=
26
nM
-7.585027
BindingDB
IC50=42nM,Ki=26nM
O14757
SERINE/THREONINE-PROTEIN KINASE CHK1
COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)ccc1O
356.385
4.4874
86.82
3
27
3
4
0.444507
2c3l
2.35
2,005
IDZ
A
1274
ki
=
8.58
uM
-5.066513
MOAD
Ki=8.58uM
O14757
SERINE/THREONINE-PROTEIN KINASE CHK1
c1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1
234.262
3.1062
57.36
1
18
2
2
0.531345
2c4f
1.72
2,006
GIL
H
302
ic50
=
20
nM
-7.69897
MOAD
ic50=20.0nM
P08709,P08709
COAGULATION FACTOR VII PRECURSOR,COAGULATION FACTOR VII PRECURSOR
CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(C(N)=[NH2+])c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)[O-])c1
583.636
2.7813
155.43
12
42
3
7
0.217191
2c4w
1.55
2,006
GAJ
A
1160
ki
=
20
uM
-4.69897
MOAD
Ki=20.0uM
Q48255
3-DEHYDROQUINATE DEHYDRATASE
O=c1c2ccccc2oc2ccc(S(=O)(=O)N=c3[nH]nn[nH]3)cc12
343.324
0.682
134.07
2
24
2
6
0.514064
2c57
3.1
2,006
FA1
L
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c57
3.1
2,006
FA1
H
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c57
3.1
2,006
FA1
K
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c57
3.1
2,006
FA1
J
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c57
3.1
2,006
FA1
I
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c57
3.1
2,006
FA1
G
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c57
3.1
2,006
FA1
C
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c57
3.1
2,006
FA1
E
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c57
3.1
2,006
FA1
D
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c57
3.1
2,006
FA1
B
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c57
3.1
2,006
FA1
A
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c57
3.1
2,006
FA1
F
1159
kd
=
370,000
nM
-3.431798
BindingDB
Kd=370000nM
Q48255,Q48255,Q48255
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
2c58
2.3
2,006
ETM
A
1536
ic50
=
4.4
nM
-8.356547
BindingDB
IC50=4.4nM
P04058
ACETYLCHOLINESTERASE
C[N+](C)(C)CCS
120.241
0.6224
0
2
7
1
1
0.400725
2c5f
2.6
2,006
CHH
A
1542
ic50
=
8.5
nM
-8.070581
BindingDB
IC50=8.5nM
P04058
ACETYLCHOLINESTERASE
CC(=O)CCC[N+](C)(C)C
144.238
1.0618
17.07
4
10
0
1
0.539188
2c5g
1.95
2,006
ETM
A
1536
ic50
=
4.4
nM
-8.356547
BindingDB
IC50=4.4nM
P04058
ACETYLCHOLINESTERASE
C[N+](C)(C)CCS
120.241
0.6224
0
2
7
1
1
0.400725
2c5n
2.1
2,006
CK8
A
1297
ic50
=
0.22
uM
-6.657577
MOAD
ic50=0.22uM
P24941
CELL DIVISION PROTEIN KINASE 2
Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
325.441
4.02654
53.94
4
23
1
6
0.78476
2c5n
2.1
2,006
CK8
C
1298
ic50
=
0.22
uM
-6.657577
MOAD
ic50=0.22uM
P24941
CELL DIVISION PROTEIN KINASE 2
Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
325.441
4.02654
53.94
4
23
1
6
0.78476
2c5o
2.1
2,006
CK2
A
1297
ic50
=
6.5
uM
-5.187087
MOAD
ic50=6.5uM
P24941
CELL DIVISION PROTEIN KINASE 2
Cc1nc(C)c(-c2ccnc(N)n2)s1
206.274
1.79914
64.69
1
14
1
5
0.772288
2c5o
2.1
2,006
CK2
C
1298
ic50
=
6.5
uM
-5.187087
MOAD
ic50=6.5uM
P24941
CELL DIVISION PROTEIN KINASE 2
Cc1nc(C)c(-c2ccnc(N)n2)s1
206.274
1.79914
64.69
1
14
1
5
0.772288
2c5v
2.9
2,006
CK4
C
1297
ki
=
290
nM
-6.537602
BindingDB
IC50=2.9e+2nM,Ki=290nM
P24941
CELL DIVISION PROTEIN KINASE 2
Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1
350.369
4.97934
50.7
3
24
1
5
0.723748
2c5v
2.9
2,006
CK4
A
1297
ki
=
290
nM
-6.537602
BindingDB
IC50=2.9e+2nM,Ki=290nM
P24941
CELL DIVISION PROTEIN KINASE 2
Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1
350.369
4.97934
50.7
3
24
1
5
0.723748
2c5y
2.25
2,006
MTW
A
1298
ic50
=
0.25
uM
-6.60206
MOAD
ic50=0.25uM
P24941
CELL DIVISION PROTEIN KINASE 2
O=[N+]([O-])c1cccc([NH+]=C2N=CCC(c3cccc(Cn4cncn4)c3)=N2)c1
374.384
1.2665
112.54
5
28
1
5
0.535055
2c67
1.7
2,006
RM1
A
1503
ki
=
17
uM
-4.769551
MOAD
Ki=17.0uM
P27338
AMINE OXIDASE (FLAVIN-CONTAINING) B
C[NH2+][C@@H]1CCc2ccccc21
148.229
0.8671
16.61
1
11
1
0
0.608251
2c67
1.7
2,006
RM1
B
1498
ki
=
17
uM
-4.769551
MOAD
Ki=17.0uM
P27338
AMINE OXIDASE (FLAVIN-CONTAINING) B
C[NH2+][C@@H]1CCc2ccccc21
148.229
0.8671
16.61
1
11
1
0
0.608251
2c68
1.95
2,005
CT6
A
1297
ic50
=
1.8
uM
-5.744727
MOAD
ic50=1.8uM
P24941
CELL DIVISION PROTEIN KINASE 2
Brc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1
380.249
4.1659
55.11
4
24
1
5
0.577623
2c69
2.1
2,005
CT8
A
1299
ic50
=
26
uM
-4.585027
MOAD
ic50=26.0uM
P24941
CELL DIVISION PROTEIN KINASE 2
Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1
382.245
2.98
70.59
4
24
2
4
0.532733
2c6c
2.0
2,006
24I
A
1767
ic50
=
30
nM
-7.522879
MOAD
ic50=30.0nM
Q04609
GLUTAMATE CARBOXYPEPTIDASE II
O=C([O-])CC[C@H](C[P@@](=O)([O-])Cc1ccc(I)cc1)C(=O)[O-]
423.119
-0.6742
120.39
8
21
0
6
0.404057
2c6e
2.1
2,006
HPM
A
1389
ic50
=
0.8
nM
-9.09691
BindingDB
IC50=0.80nM
O14965
SERINE/THREONINE-PROTEIN KINASE 6
COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)C[NH+]1CCCCC1
530.609
2.2328
135.82
10
39
4
9
0.243355
2c6e
2.1
2,006
HPM
B
1388
ic50
=
0.8
nM
-9.09691
BindingDB
IC50=0.80nM
O14965
SERINE/THREONINE-PROTEIN KINASE 6
COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)C[NH+]1CCCCC1
530.609
2.2328
135.82
10
39
4
9
0.243355
2c6i
1.8
2,005
DT1
A
1299
ic50
=
11
uM
-4.958607
MOAD
ic50=11.0uM
P24941
CELL DIVISION PROTEIN KINASE 2
NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1
402.48
2.4744
124.5
6
28
2
8
0.648722
2c6k
1.9
2,005
DT2
A
1299
ic50
=
0.73
uM
-6.136677
MOAD
ic50=0.73uM
P24941
CELL DIVISION PROTEIN KINASE 2
NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1
387.469
2.2599
127.3
5
27
3
8
0.612506
2c6l
2.3
2,005
DT4
A
1299
ic50
=
0.27
uM
-6.568636
MOAD
ic50=0.27uM
P24941
CELL DIVISION PROTEIN KINASE 2
NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H]([NH3+])CC3)nc3ncnn23)cc1
403.492
0.4803
154.94
5
28
4
8
0.482706
2c6m
1.9
2,005
DT5
A
1297
ic50
=
0.35
uM
-6.455932
MOAD
ic50=0.35uM
P24941
CELL DIVISION PROTEIN KINASE 2
NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
388.453
2.2268
124.5
5
27
2
8
0.686422
2c6n
3.0
2,006
LPR
B
705
ic50
=
1.2
nM
-8.920819
BindingDB
IC50=1.2nM
P12821
ANGIOTENSIN-CONVERTING ENZYME, SOMATIC ISOFORM
[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
2c6n
3.0
2,006
LPR
A
705
ic50
=
1.2
nM
-8.920819
BindingDB
IC50=1.2nM
P12821
ANGIOTENSIN-CONVERTING ENZYME, SOMATIC ISOFORM
[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
2c6o
2.1
2,005
4SP
A
1297
kd
=
1,310
nM
-5.882729
BindingDB
IC50=6.0nM,Ki=6.0nM,Kd=1310nM
P24941
CELL DIVISION PROTEIN KINASE 2
NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
402.48
2.703
135.88
6
28
3
7
0.576467
2c6t
2.61
2,005
DT5
A
1297
ic50
=
350
nM
-6.455932
BindingDB
IC50=350nM
P24941
CELL DIVISION PROTEIN KINASE 2
NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
388.453
2.2268
124.5
5
27
2
8
0.686422
2c6t
2.61
2,005
DT5
C
1297
ic50
=
350
nM
-6.455932
BindingDB
IC50=350nM
P24941
CELL DIVISION PROTEIN KINASE 2
NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
388.453
2.2268
124.5
5
27
2
8
0.686422
2c7g
1.8
2,006
ODP
A
502
kd
=
16
uM
-4.79588
MOAD
Kd=16.0uM
P9WIQ3
NADPH-FERREDOXIN REDUCTASE FPRA
NC(=O)[C@@H]1C=[N+]([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=O
756.384
-6.4048
392.31
13
49
5
23
0.072028
2c7v
2.2
2,006
MTX
A
1272
ki
=
152
nM
-6.818156
MOAD
Ki=152.0nM
O76290,O76290,O76290
PTERIDINE REDUCTASE,PTERIDINE REDUCTASE,PTERIDINE REDUCTASE
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1
452.431
-2.401
216.2
9
33
3
12
0.30942
2c7v
2.2
2,006
MTX
B
1272
ki
=
152
nM
-6.818156
MOAD
Ki=152.0nM
O76290,O76290,O76290
PTERIDINE REDUCTASE,PTERIDINE REDUCTASE,PTERIDINE REDUCTASE
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1
452.431
-2.401
216.2
9
33
3
12
0.30942
2c7v
2.2
2,006
MTX
C
1272
ki
=
152
nM
-6.818156
MOAD
Ki=152.0nM
O76290,O76290,O76290
PTERIDINE REDUCTASE,PTERIDINE REDUCTASE,PTERIDINE REDUCTASE
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1
452.431
-2.401
216.2
9
33
3
12
0.30942
2c7v
2.2
2,006
MTX
D
1272
ki
=
152
nM
-6.818156
MOAD
Ki=152.0nM
O76290,O76290,O76290
PTERIDINE REDUCTASE,PTERIDINE REDUCTASE,PTERIDINE REDUCTASE
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1
452.431
-2.401
216.2
9
33
3
12
0.30942
2c80
2.3
2,006
GTX
A
1212
kd
=
4.7
uM
-5.327902
MOAD
Kd=4.7uM
P30113,P30113
GLUTATHIONE S-TRANSFERASE 28 KDA,GLUTATHIONE S-TRANSFERASE 28 KDA
CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
390.482
-3.2086
166.1
15
26
3
7
0.247424
2c80
2.3
2,006
GTX
B
1213
kd
=
4.7
uM
-5.327902
MOAD
Kd=4.7uM
P30113,P30113
GLUTATHIONE S-TRANSFERASE 28 KDA,GLUTATHIONE S-TRANSFERASE 28 KDA
CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
390.482
-3.2086
166.1
15
26
3
7
0.247424
2c88
3.1
2,006
TG1
A
1995
kd
=
0.2
nM
-9.69897
BindingDB
Kd=0.200000nM,IC50=0.2nM
P04191
SARCOPLASMIC-ENDOPLASMIC RETICULUM CALCIUM ATPASE1 ISOFORM SERCA1A
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
650.762
3.9279
171.96
13
46
2
12
0.096888
2c8h
1.65
2,007
NAD
B
1250
kd
=
75
uM
-4.124939
MOAD
Kd=75.0uM
Q7M0L1
MONO-ADP-RIBOSYLTRANSFERASE C3
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
662.422
-4.2799
323.92
11
44
6
19
0.083532
2c8h
1.65
2,007
NAD
A
1248
kd
=
75
uM
-4.124939
MOAD
Kd=75.0uM
Q7M0L1,Q7M0L1
MONO-ADP-RIBOSYLTRANSFERASE C3,MONO-ADP-RIBOSYLTRANSFERASE C3
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
662.422
-4.2799
323.92
11
44
6
19
0.083532
2c8k
2.8
2,006
TG1
A
1995
kd
=
0.2
nM
-9.69897
BindingDB
Kd=0.200000nM,IC50=0.2nM
P04191
ARCOPLASMIC/ENDOPLASMIC RETICULUM CALCIUM ATPASE 1
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
650.762
3.9279
171.96
13
46
2
12
0.096888
2c8l
3.1
2,006
TG1
A
1995
kd
=
0.2
nM
-9.69897
BindingDB
Kd=0.200000nM,IC50=0.2nM
P04191
SARCOPLASMIC/ENDOPLASMIC RETICULUM CALCIUM ATPASE 1
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
650.762
3.9279
171.96
13
46
2
12
0.096888
2c8w
1.96
2,006
C7M
B
1249
ic50
=
3.7
nM
-8.431798
MOAD
ic50=3.7nM
P00734,P00734
THROMBIN LIGHT CHAIN,THROMBIN HEAVY CHAIN
COc1ccc(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)[NH2+]Cc2cc(Cl)ccc2N2C=NNN2)cc1
546.073
1.1352
131.9
12
37
5
8
0.230451
2c8x
2.17
2,006
C5M
B
1251
ic50
=
220
nM
-6.657577
MOAD
ic50=220.0nM
P00734,P00734
THROMBIN LIGHT CHAIN,THROMBIN HEAVY CHAIN
COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)[NH2+]Cc2cccc(Cl)c2)c(C)c1C
518.099
3.28796
92.24
11
35
3
4
0.363743
2c8y
2.2
2,006
C3M
B
1252
ic50
=
100,000
nM
-4
BindingDB
IC50=100000nM
P00734,P00734
THROMBIN LIGHT CHAIN,THROMBIN HEAVY CHAIN
[NH3+][C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc2ccccc2c1
371.482
1.3322
94.04
7
26
3
3
0.584816
2c8z
2.14
2,006
C2A
B
1250
ic50
>
1
mM
-3
MOAD
ic50>1.0mM
P00734,P00734
THROMBIN, LIGHT CHAIN,THROMBIN HEAVY CHAIN
[NH3+]Cc1cccc(Cl)c1
142.609
1.0819
27.64
1
9
1
0
0.608071
2c90
2.25
2,006
C1M
B
1250
ic50
=
330
uM
-3.481486
MOAD
ic50=330.0uM
P00734,P00734
THROMBIN LIGHT CHAIN,THROMBIN HEAVY CHAIN
Clc1ccc(-n2cnnn2)cc1
180.598
1.3157
43.6
1
12
0
4
0.664925
2c92
1.6
2,006
TP6
E
701
kd
=
0.000002
M
-5.676602
MOAD
Ka=474900.0M^-1
P9WHE9,P9WHE9,P9WHE9
6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCCOP(=O)([O-])[O-]
466.34
-4.7298
245.99
12
31
6
13
0.128004
2c92
1.6
2,006
TP6
C
701
kd
=
0.000002
M
-5.676602
MOAD
Ka=474900.0M^-1
P9WHE9,P9WHE9,P9WHE9
6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCCOP(=O)([O-])[O-]
466.34
-4.7298
245.99
12
31
6
13
0.128004
2c92
1.6
2,006
TP6
D
701
kd
=
0.000002
M
-5.676602
MOAD
Ka=474900.0M^-1
P9WHE9,P9WHE9,P9WHE9
6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE
O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCCOP(=O)([O-])[O-]
466.34
-4.7298
245.99
12
31
6
13
0.128004