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
4kwp
1.25
2,014
EXX
A
408
ki
=
0.04
uM
-7.39794
MOAD
Ki=0.04uM
P68400
Casein kinase II subunit alpha
OC[C@H]1O[C@@H](n2cnc3c(Br)c(Br)c(Br)c(Br)c32)C[C@@H]1O
549.839
3.727
67.51
2
21
2
5
0.442681
4kxl
1.69
2,014
6C6
A
201
kd
=
0.6
uM
-6.221849
MOAD
Kd=0.6uM
O35820,O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
413.327
-1.3547
177.74
6
28
3
12
0.476641
4kxl
1.69
2,014
6C6
B
201
kd
=
0.6
uM
-6.221849
MOAD
Kd=0.6uM
O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
413.327
-1.3547
177.74
6
28
3
12
0.476641
4kxl
1.69
2,014
6C6
C
201
kd
=
0.6
uM
-6.221849
MOAD
Kd=0.6uM
O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
413.327
-1.3547
177.74
6
28
3
12
0.476641
4kxl
1.69
2,014
6C6
D
201
kd
=
0.6
uM
-6.221849
MOAD
Kd=0.6uM
O35820,O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
413.327
-1.3547
177.74
6
28
3
12
0.476641
4kxm
2.24
2,014
6IA
A
201
kd
=
2.6
uM
-5.585027
MOAD
Kd=2.6uM
O35820,O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
413.327
-1.3311
177.74
7
28
3
12
0.361643
4kxm
2.24
2,014
6IA
B
201
kd
=
2.6
uM
-5.585027
MOAD
Kd=2.6uM
O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
413.327
-1.3311
177.74
7
28
3
12
0.361643
4kxm
2.24
2,014
6IA
C
201
kd
=
2.6
uM
-5.585027
MOAD
Kd=2.6uM
O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
413.327
-1.3311
177.74
7
28
3
12
0.361643
4kxm
2.24
2,014
6IA
D
201
kd
=
2.6
uM
-5.585027
MOAD
Kd=2.6uM
O35820,O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
413.327
-1.3311
177.74
7
28
3
12
0.361643
4kxn
1.9
2,014
6K6
A
201
kd
=
0.8
uM
-6.09691
MOAD
Kd=0.8uM
O35820,O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
425.294
-1.5041
190.88
7
29
3
13
0.37164
4kxn
1.9
2,014
6K6
B
201
kd
=
0.8
uM
-6.09691
MOAD
Kd=0.8uM
O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
425.294
-1.5041
190.88
7
29
3
13
0.37164
4kxn
1.9
2,014
6K6
C
201
kd
=
0.8
uM
-6.09691
MOAD
Kd=0.8uM
O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
425.294
-1.5041
190.88
7
29
3
13
0.37164
4kxn
1.9
2,014
6K6
D
201
kd
=
0.8
uM
-6.09691
MOAD
Kd=0.8uM
O35820,O35820,O35820
2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1,2'-deoxynucleoside 5'-phosphate N-hydrolase 1
O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
425.294
-1.5041
190.88
7
29
3
13
0.37164
4ky4
2.79
2,014
1UE
A
704
ic50
=
23
nM
-7.638272
BindingDB
IC50=23nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
308.366
3.1378
87.56
2
22
3
4
0.530664
4ky4
2.79
2,014
1UE
B
704
ic50
=
23
nM
-7.638272
BindingDB
IC50=23nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
308.366
3.1378
87.56
2
22
3
4
0.530664
4ky4
2.79
2,014
1UE
C
704
ic50
=
23
nM
-7.638272
BindingDB
IC50=23nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
308.366
3.1378
87.56
2
22
3
4
0.530664
4ky4
2.79
2,014
1UE
D
704
ic50
=
23
nM
-7.638272
BindingDB
IC50=23nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
308.366
3.1378
87.56
2
22
3
4
0.530664
4ky4
2.79
2,014
1UE
E
704
ic50
=
23
nM
-7.638272
BindingDB
IC50=23nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
308.366
3.1378
87.56
2
22
3
4
0.530664
4ky4
2.79
2,014
1UE
F
704
ic50
=
23
nM
-7.638272
BindingDB
IC50=23nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
308.366
3.1378
87.56
2
22
3
4
0.530664
4ky4
2.79
2,014
1UE
G
704
ic50
=
23
nM
-7.638272
BindingDB
IC50=23nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
308.366
3.1378
87.56
2
22
3
4
0.530664
4ky4
2.79
2,014
1UE
H
704
ic50
=
23
nM
-7.638272
BindingDB
IC50=23nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
308.366
3.1378
87.56
2
22
3
4
0.530664
4kya
3.263
2,014
1UG
A
702
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
358.426
4.291
87.56
2
26
3
4
0.439158
4kya
3.263
2,014
1UG
B
702
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
358.426
4.291
87.56
2
26
3
4
0.439158
4kya
3.263
2,014
1UG
C
702
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
358.426
4.291
87.56
2
26
3
4
0.439158
4kya
3.263
2,014
1UG
D
702
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
358.426
4.291
87.56
2
26
3
4
0.439158
4kya
3.263
2,014
1UG
E
702
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
358.426
4.291
87.56
2
26
3
4
0.439158
4kya
3.263
2,014
1UG
F
702
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
358.426
4.291
87.56
2
26
3
4
0.439158
4kya
3.263
2,014
1UG
G
702
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
358.426
4.291
87.56
2
26
3
4
0.439158
4kya
3.263
2,014
1UG
H
702
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
Q07422,Q07422
Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase
Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
358.426
4.291
87.56
2
26
3
4
0.439158
4kyk
2.0
2,013
IMN
B
300
ki
=
18
uM
-4.744727
MOAD
Ki=18.0uM
Q9CPU0,Q9CPU0
Lactoylglutathione lyase,Lactoylglutathione lyase
COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
356.785
2.59262
71.36
4
25
0
5
0.72001
4kz0
2.87
2,013
1UJ
A
1201
ic50
=
4,200
nM
-5.376751
BindingDB
IC50=4200nM
P48736
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
COC(=O)c1ccc2nc(NC(C)=O)sc2c1
250.279
2.0413
68.29
2
17
1
5
0.828044
4kz3
1.67
2,014
1U1
A
401
ki
=
1.7
mM
-2.769551
MOAD
Ki=1.7mM
P00811
Beta-lactamase
NS(=O)(=O)c1cc(Cl)sc1C(=O)[O-]
240.669
-0.5876
100.29
2
13
1
5
0.746826
4kz3
1.67
2,014
1U1
B
401
ki
=
1.7
mM
-2.769551
MOAD
Ki=1.7mM
P00811
Beta-lactamase
NS(=O)(=O)c1cc(Cl)sc1C(=O)[O-]
240.669
-0.5876
100.29
2
13
1
5
0.746826
4kz4
1.42
2,014
4A1
B
401
ki
=
0.07
mM
-4.154902
MOAD
Ki=0.07mM
P00811
Beta-lactamase
CCCS(=O)(=O)Nc1ccccc1C(=O)[O-]
242.276
0.2018
86.3
5
16
1
4
0.79881
4kz5
1.35
2,014
1U3
A
401
ki
<
10
mM
-2
MOAD
Ki<10.0mM
P00811
Beta-lactamase
Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(=O)[O-]
293.686
0.78312
95.26
4
20
1
5
0.898654
4kz5
1.35
2,014
1U3
B
401
ki
<
10
mM
-2
MOAD
Ki<10.0mM
P00811
Beta-lactamase
Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(=O)[O-]
293.686
0.78312
95.26
4
20
1
5
0.898654
4kz6
1.68
2,014
ZB6
B
401
ki
=
0.8
mM
-3.09691
MOAD
Ki=0.8mM
P00811
Beta-lactamase
C[C@@H]1CCC[C@H](C(=O)[O-])N1C(=O)CCS
230.309
-0.1742
60.44
3
15
1
4
0.684534
4kz7
1.43
2,014
1U5
A
401
ki
=
3.2
mM
-2.49485
MOAD
Ki=3.2mM
P00811
Beta-lactamase
CC1(C)[C@@]2(C(=O)[O-])CC[C@]1(C)C(=O)O2
197.21
-0.1418
66.43
1
14
0
4
0.548531
4kz7
1.43
2,014
1U5
B
401
ki
=
3.2
mM
-2.49485
MOAD
Ki=3.2mM
P00811
Beta-lactamase
CC1(C)[C@@]2(C(=O)[O-])CC[C@]1(C)C(=O)O2
197.21
-0.1418
66.43
1
14
0
4
0.548531
4kz8
2.282
2,014
1U6
A
402
ki
=
1.6
mM
-2.79588
MOAD
Ki=1.6mM
P00811,P00811
Beta-lactamase,Beta-lactamase
CCN1C(=O)CC(=O)N(CC)C1=S
200.263
0.372
40.62
2
13
0
3
0.477498
4kz8
2.282
2,014
1U6
A
401
ki
=
1.6
mM
-2.79588
MOAD
Ki=1.6mM
P00811
Beta-lactamase
CCN1C(=O)CC(=O)N(CC)C1=S
200.263
0.372
40.62
2
13
0
3
0.477498
4kz8
2.282
2,014
1U6
B
401
ki
=
1.6
mM
-2.79588
MOAD
Ki=1.6mM
P00811
Beta-lactamase
CCN1C(=O)CC(=O)N(CC)C1=S
200.263
0.372
40.62
2
13
0
3
0.477498
4kz8
2.282
2,014
1U6
B
402
ki
=
1.6
mM
-2.79588
MOAD
Ki=1.6mM
P00811
Beta-lactamase
CCN1C(=O)CC(=O)N(CC)C1=S
200.263
0.372
40.62
2
13
0
3
0.477498
4kza
1.6
2,014
NZ9
A
404
ki
=
0.2
mM
-3.69897
MOAD
Ki=0.2mM
P00811
Beta-lactamase
O=C([O-])c1sccc1S(=O)(=O)NC1CC1
246.289
-0.4477
86.3
4
15
1
5
0.779415
4kza
1.6
2,014
NZ9
A
401
ki
=
0.2
mM
-3.69897
MOAD
Ki=0.2mM
P00811,P00811
Beta-lactamase,Beta-lactamase
O=C([O-])c1sccc1S(=O)(=O)NC1CC1
246.289
-0.4477
86.3
4
15
1
5
0.779415
4kza
1.6
2,014
NZ9
A
405
ki
=
0.2
mM
-3.69897
MOAD
Ki=0.2mM
P00811
Beta-lactamase
O=C([O-])c1sccc1S(=O)(=O)NC1CC1
246.289
-0.4477
86.3
4
15
1
5
0.779415
4kza
1.6
2,014
NZ9
A
402
ki
=
0.2
mM
-3.69897
MOAD
Ki=0.2mM
P00811
Beta-lactamase
O=C([O-])c1sccc1S(=O)(=O)NC1CC1
246.289
-0.4477
86.3
4
15
1
5
0.779415
4kza
1.6
2,014
NZ9
B
401
ki
=
0.2
mM
-3.69897
MOAD
Ki=0.2mM
P00811
Beta-lactamase
O=C([O-])c1sccc1S(=O)(=O)NC1CC1
246.289
-0.4477
86.3
4
15
1
5
0.779415
4kza
1.6
2,014
NZ9
B
402
ki
=
0.2
mM
-3.69897
MOAD
Ki=0.2mM
P00811,P00811
Beta-lactamase,Beta-lactamase
O=C([O-])c1sccc1S(=O)(=O)NC1CC1
246.289
-0.4477
86.3
4
15
1
5
0.779415
4kza
1.6
2,014
NZ9
B
403
ki
=
0.2
mM
-3.69897
MOAD
Ki=0.2mM
P00811
Beta-lactamase
O=C([O-])c1sccc1S(=O)(=O)NC1CC1
246.289
-0.4477
86.3
4
15
1
5
0.779415
4kzb
1.37
2,014
NZ3
A
403
ki
=
1.3
mM
-2.886057
MOAD
Ki=1.3mM
P00811,P00811
Beta-lactamase,Beta-lactamase
C[C@H](C(=O)[O-])N(c1ccccc1)S(C)(=O)=O
242.276
-0.409
77.51
4
16
0
4
0.71885
4kzb
1.37
2,014
NZ2
A
404
ki
=
1.3
mM
-2.886057
MOAD
Ki=1.3mM
P00811
Beta-lactamase
C[C@@H](C(=O)[O-])N(c1ccccc1)S(C)(=O)=O
242.276
-0.409
77.51
4
16
0
4
0.71885
4kzb
1.37
2,014
NZ2
A
401
ki
=
1.3
mM
-2.886057
MOAD
Ki=1.3mM
P00811
Beta-lactamase
C[C@@H](C(=O)[O-])N(c1ccccc1)S(C)(=O)=O
242.276
-0.409
77.51
4
16
0
4
0.71885
4kzb
1.37
2,014
NZ2
A
402
ki
=
1.3
mM
-2.886057
MOAD
Ki=1.3mM
P00811,P00811
Beta-lactamase,Beta-lactamase
C[C@@H](C(=O)[O-])N(c1ccccc1)S(C)(=O)=O
242.276
-0.409
77.51
4
16
0
4
0.71885
4kzb
1.37
2,014
NZ2
B
401
ki
=
1.3
mM
-2.886057
MOAD
Ki=1.3mM
P00811
Beta-lactamase
C[C@@H](C(=O)[O-])N(c1ccccc1)S(C)(=O)=O
242.276
-0.409
77.51
4
16
0
4
0.71885
4kzb
1.37
2,014
NZ2
B
403
ki
=
1.3
mM
-2.886057
MOAD
Ki=1.3mM
P00811
Beta-lactamase
C[C@@H](C(=O)[O-])N(c1ccccc1)S(C)(=O)=O
242.276
-0.409
77.51
4
16
0
4
0.71885
4kzb
1.37
2,014
NZ3
B
402
ki
=
1.3
mM
-2.886057
MOAD
Ki=1.3mM
P00811,P00811
Beta-lactamase,Beta-lactamase
C[C@H](C(=O)[O-])N(c1ccccc1)S(C)(=O)=O
242.276
-0.409
77.51
4
16
0
4
0.71885
4kzc
3.25
2,013
1UK
A
1201
ic50
=
8.2
nM
-8.086186
BindingDB
IC50=8.2nM
P48736
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
335.289
2.9557
85.31
2
24
2
5
0.753867
4kzl
2.0
2,013
20D
A
1201
ic50
=
1,100
nM
-5.958607
BindingDB
IC50=1100nM
Q9H2K2,Q9H2K2,Q9H2K2
Tankyrase-2,Tankyrase-2,Tankyrase-2
O=c1cc(-c2ccc(F)cc2)oc2ccccc12
240.233
3.5991
30.21
1
18
0
2
0.650155
4kzl
2.0
2,013
20D
B
1201
ic50
=
1,100
nM
-5.958607
BindingDB
IC50=1100nM
Q9H2K2,Q9H2K2
Tankyrase-2,Tankyrase-2
O=c1cc(-c2ccc(F)cc2)oc2ccccc12
240.233
3.5991
30.21
1
18
0
2
0.650155
4kzo
2.204
2,013
NAP
A
502
kd
=
0.043
uM
-7.366532
MOAD
Kd=0.043uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4kzo
2.204
2,013
NAP
B
502
kd
=
0.043
uM
-7.366532
MOAD
Kd=0.043uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4kzo
2.204
2,013
NAP
C
502
kd
=
0.043
uM
-7.366532
MOAD
Kd=0.043uM
O75874
Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4l02
2.75
2,013
1V2
A
401
ic50
=
20
nM
-7.69897
BindingDB
IC50=20nM
Q9NYA1
Sphingosine kinase 1
OC[C@H]1C[C@@H](O)CC[N@@H+]1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
479.453
3.8035
69.82
7
31
4
5
0.416294
4l02
2.75
2,013
1V2
B
401
ic50
=
20
nM
-7.69897
BindingDB
IC50=20nM
Q9NYA1
Sphingosine kinase 1
OC[C@H]1C[C@@H](O)CC[N@@H+]1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
479.453
3.8035
69.82
7
31
4
5
0.416294
4l02
2.75
2,013
1V2
C
401
ic50
=
20
nM
-7.69897
BindingDB
IC50=20nM
Q9NYA1
Sphingosine kinase 1
OC[C@H]1C[C@@H](O)CC[N@@H+]1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
479.453
3.8035
69.82
7
31
4
5
0.416294
4l03
2.1
2,013
NAP
A
501
kd
=
0.013
uM
-7.886057
MOAD
Kd=0.013uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4l03
2.1
2,013
NAP
B
501
kd
=
0.013
uM
-7.886057
MOAD
Kd=0.013uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4l03
2.1
2,013
NAP
C
501
kd
=
0.013
uM
-7.886057
MOAD
Kd=0.013uM
O75874
Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4l06
2.282
2,013
NAP
A
502
kd
=
0.12
uM
-6.920819
MOAD
Kd=0.12uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4l06
2.282
2,013
NAP
B
502
kd
=
0.12
uM
-6.920819
MOAD
Kd=0.12uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4l06
2.282
2,013
NAP
C
502
kd
=
0.12
uM
-6.920819
MOAD
Kd=0.12uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4l06
2.282
2,013
NAP
D
502
kd
=
0.12
uM
-6.920819
MOAD
Kd=0.12uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4l06
2.282
2,013
NAP
E
502
kd
=
0.12
uM
-6.920819
MOAD
Kd=0.12uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4l06
2.282
2,013
NAP
F
502
kd
=
0.12
uM
-6.920819
MOAD
Kd=0.12uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4l0t
2.1
2,013
1V0
A
1201
ic50
=
140
nM
-6.853872
MOAD
ic50=140.0nM
Q9H2K2,Q9H2K2,Q9H2K2
Tankyrase-2,Tankyrase-2,Tankyrase-2
O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
267.24
3.3682
73.35
2
20
0
4
0.52672
4l0t
2.1
2,013
1V0
B
1201
ic50
=
140
nM
-6.853872
MOAD
ic50=140.0nM
Q9H2K2,Q9H2K2
Tankyrase-2,Tankyrase-2
O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
267.24
3.3682
73.35
2
20
0
4
0.52672
4l19
1.66
2,014
1UA
A
307
ki
=
0.8
uM
-6.09691
MOAD
Ki=0.8uM
P45452
Collagenase 3
Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
272.373
2.85932
45.75
3
19
1
3
0.69006
4l19
1.66
2,014
1UA
A
308
ki
=
0.8
uM
-6.09691
MOAD
Ki=0.8uM
P45452,P45452
Collagenase 3,Collagenase 3
Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
272.373
2.85932
45.75
3
19
1
3
0.69006
4l19
1.66
2,014
1UA
B
309
ki
=
0.8
uM
-6.09691
MOAD
Ki=0.8uM
P45452
Collagenase 3
Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
272.373
2.85932
45.75
3
19
1
3
0.69006
4l1a
1.9
2,014
AB1
A
101
ic50
=
5.39
nM
-8.268411
MOAD
ic50=5.39nM
Q000H7,Q000H7
MDR769 HIV-1 protease,MDR769 HIV-1 protease
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
628.814
4.32814
120
15
46
4
5
0.199874
4l23
2.501
2,014
X6K
A
1101
kd
=
1.5
nM
-8.823909
BindingDB
Kd=1.5nM,IC50=3.6nM
P42336
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
348.362
2.9802
84.51
2
26
1
7
0.595934
4l2l
1.648
2,014
1V6
A
702
ki
=
2.3
uM
-5.638272
MOAD
Ki=2.3uM
P09960
Leukotriene A-4 hydrolase
Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1
266.369
3.9831
38.91
3
19
1
3
0.778352
4l2o
1.937
2,014
1DD
A
506
ki
=
200
nM
-6.69897
BindingDB
Ki=200nM,IC50=200nM
P30838,P30838
Aldehyde dehydrogenase,Aldehyde dehydrogenase
Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
290.319
2.72082
51.96
2
20
0
4
0.728907
4l2o
1.937
2,014
1DD
B
504
ki
=
200
nM
-6.69897
BindingDB
Ki=200nM,IC50=200nM
P30838,P30838
Aldehyde dehydrogenase,Aldehyde dehydrogenase
Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
290.319
2.72082
51.96
2
20
0
4
0.728907
4l2o
1.937
2,014
1DD
E
504
ki
=
200
nM
-6.69897
BindingDB
Ki=200nM,IC50=200nM
P30838,P30838
Aldehyde dehydrogenase,Aldehyde dehydrogenase
Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
290.319
2.72082
51.96
2
20
0
4
0.728907
4l2o
1.937
2,014
1DD
G
505
ki
=
200
nM
-6.69897
BindingDB
Ki=200nM,IC50=200nM
P30838,P30838
Aldehyde dehydrogenase,Aldehyde dehydrogenase
Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
290.319
2.72082
51.96
2
20
0
4
0.728907
4l2x
2.55
2,014
POP
F
402
ki
=
29,800
nM
-4.525784
BindingDB
Ki=29800nM,IC50=243000nM
P14324
Farnesyl pyrophosphate synthase
O=P([O-])([O-])OP(=O)([O-])[O-]
173.941
-3.3396
135.61
2
9
0
7
0.398625
4l2x
2.55
2,014
YL2
F
401
ic50
=
115
nM
-6.939302
BindingDB
IC50=115nM
P14324
Farnesyl pyrophosphate synthase
O=P([O-])([O-])C(Nc1ncnc2sc(-c3ccc(C4CC4)cc3)cc12)P(=O)([O-])[O-]
437.31
0.7586
164.19
6
28
1
10
0.548109
4l2y
2.8
2,014
XXK
A
1101
ic50
=
21
nM
-7.677781
BindingDB
IC50=21nM
P42336
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Nc1cc(O)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
363.377
2.5624
110.53
2
27
2
8
0.522892
4l3j
2.1
2,013
5FI
A
401
ki
=
20
nM
-7.69897
BindingDB
Ki=20nM,IC50=160nM
P23443
RPS6KB1 protein
CCc1cncnc1N1CC[NH+](Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
391.421
1.8392
62.14
4
28
2
4
0.712617
4l3l
2.1
2,013
5FI
A
401
ki
=
20
nM
-7.69897
BindingDB
Ki=20nM,IC50=160nM
P23443
RPS6KB1 protein
CCc1cncnc1N1CC[NH+](Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
391.421
1.8392
62.14
4
28
2
4
0.712617
4l3q
2.7
2,013
926
A
501
ec50
=
2,000
nM
-5.69897
BindingDB
EC50=2000nM
P35557
Glucokinase
Cn1ccnc1Sc1cccc(-c2cccc(=O)[nH]2)c1
283.356
2.9266
50.68
3
20
1
4
0.803766
4l40
2.5
2,013
DCR
A
502
kd
=
0.29
uM
-6.537602
MOAD
Kd=0.29uM
E9NSU2
Terminal olefin-forming fatty acid decarboxylase
CCCCCCCCCCCCCCCCCCCC(=O)[O-]
311.53
5.778
40.13
18
22
0
2
0.301046
4l42
2.8
2,013
5FI
A
401
ki
=
20
nM
-7.69897
BindingDB
Ki=20nM,IC50=160nM
P23443
RPS6KB1 protein
CCc1cncnc1N1CC[NH+](Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
391.421
1.8392
62.14
4
28
2
4
0.712617
4l43
3.0
2,013
5FI
A
401
ki
=
20
nM
-7.69897
BindingDB
Ki=20nM,IC50=160nM
P23443
RPS6KB1 protein
CCc1cncnc1N1CC[NH+](Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
391.421
1.8392
62.14
4
28
2
4
0.712617
4l44
2.9
2,013
5FI
A
404
ki
=
20
nM
-7.69897
BindingDB
Ki=20nM,IC50=160nM
P23443
RPS6KB1 protein
CCc1cncnc1N1CC[NH+](Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
391.421
1.8392
62.14
4
28
2
4
0.712617
4l45
2.9
2,013
5FI
A
401
ki
=
20
nM
-7.69897
BindingDB
Ki=20nM,IC50=160nM
P23443
RPS6KB1 protein
CCc1cncnc1N1CC[NH+](Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
391.421
1.8392
62.14
4
28
2
4
0.712617
4l46
3.01
2,013
5FI
A
401
ki
=
20
nM
-7.69897
BindingDB
Ki=20nM,IC50=160nM
P23443
RPS6KB1 protein
CCc1cncnc1N1CC[NH+](Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
391.421
1.8392
62.14
4
28
2
4
0.712617
4l4m
2.445
2,014
1XD
A
601
ic50
=
0.01
uM
-8
MOAD
ic50=0.01uM
P43490,P43490
Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2ccnc2c1
427.432
3.3753
80.54
5
30
1
5
0.529623