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
2weq
2.2
2,009
GDM
A
1215
kd
=
1.27
uM
-5.896196
MOAD
Kd=1.27uM
P02829
ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O
560.644
2.4084
163.48
4
40
3
9
0.345972
2wer
1.6
2,009
RDC
A
1215
kd
=
90
nM
-7.045757
MOAD
Kd=90.0nM
P02829
ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
364.781
2.6916
96.36
0
25
2
6
0.542437
2wer
1.6
2,009
RDC
B
1215
kd
=
90
nM
-7.045757
MOAD
Kd=90.0nM
P02829
ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
364.781
2.6916
96.36
0
25
2
6
0.542437
2wey
2.8
2,009
EV1
A
1771
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
Q9Y233
CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
339.391
3.86
49.81
6
25
0
5
0.682418
2wey
2.8
2,009
EV1
B
1771
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
Q9Y233,Q9Y233
CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE,CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
339.391
3.86
49.81
6
25
0
5
0.682418
2wez
1.7
2,009
ZYE
A
2000
ic50
=
0.023
uM
-7.638272
MOAD
ic50=0.023uM
P56817
BETA-SECRETASE 1
CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(OC)c3)cc21
555.699
3.2622
100.41
12
41
3
5
0.249896
2wf0
1.6
2,009
ZY0
A
2000
ic50
=
0.21
uM
-6.677781
MOAD
ic50=0.21uM
P56817
BETA-SECRETASE 1
CCc1ccnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12
605.681
4.4084
99.14
11
44
3
4
0.236035
2wf1
1.6
2,009
ZY1
A
2000
ic50
=
0.002
uM
-8.69897
MOAD
ic50=0.002uM
P56817
BETA-SECRETASE 1
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2
591.754
2.4575
117.48
11
42
3
6
0.247837
2wf2
1.8
2,009
ZY2
A
2000
ic50
=
0.026
uM
-7.585027
MOAD
ic50=0.026uM
P56817
BETA-SECRETASE 1
CCN1CCN2CCS(=O)(=O)N(C)c3cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc1c32
608.785
1.5867
119.03
11
43
3
7
0.302644
2wf3
2.08
2,009
ZY3
A
2000
ic50
=
0.019
uM
-7.721246
MOAD
ic50=0.019uM
P56817
BETA-SECRETASE 1
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C
581.759
2.3048
124.58
12
41
4
6
0.260317
2wf4
1.8
2,009
ZY4
A
2000
ic50
=
13
nM
-7.886057
MOAD
ic50=13.0nM
P56817
BETA-SECRETASE 1
CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)C(O)(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2
571.72
0.7477
137.71
9
40
4
7
0.279879
2wge
1.8
2,009
TLM
A
1424
kd
=
226,000
nM
-3.645892
BindingDB
Kd=2.260e+5nM
P9WQD9
3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1
C=C/C(C)=C\[C@@]1(C)SC(=O)C(C)=C1[O-]
209.29
1.7851
40.13
2
14
0
3
0.650836
2wgg
2.0
2,009
TLM
H
1417
kd
=
226,000
nM
-3.645892
BindingDB
Kd=2.260e+5nM
P9WQD9,P9WQD9
3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1,3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1
C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]
209.29
1.7851
40.13
2
14
0
3
0.650836
2wgg
2.0
2,009
TLM
G
1419
kd
=
226,000
nM
-3.645892
BindingDB
Kd=2.260e+5nM
P9WQD9,P9WQD9
3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1,3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1
C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]
209.29
1.7851
40.13
2
14
0
3
0.650836
2wgg
2.0
2,009
TLM
F
1417
kd
=
226,000
nM
-3.645892
BindingDB
Kd=2.260e+5nM
P9WQD9,P9WQD9
3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1,3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1
C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]
209.29
1.7851
40.13
2
14
0
3
0.650836
2wgg
2.0
2,009
TLM
B
1419
kd
=
226,000
nM
-3.645892
BindingDB
Kd=2.260e+5nM
P9WQD9,P9WQD9,P9WQD9
3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1,3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1,3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1
C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]
209.29
1.7851
40.13
2
14
0
3
0.650836
2wgg
2.0
2,009
TLM
D
1417
kd
=
226,000
nM
-3.645892
BindingDB
Kd=2.260e+5nM
P9WQD9,P9WQD9,P9WQD9
3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1,3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1,3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1
C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]
209.29
1.7851
40.13
2
14
0
3
0.650836
2wgg
2.0
2,009
TLM
C
1417
kd
=
226,000
nM
-3.645892
BindingDB
Kd=2.260e+5nM
P9WQD9,P9WQD9
3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1,3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1
C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]
209.29
1.7851
40.13
2
14
0
3
0.650836
2wgg
2.0
2,009
TLM
E
1417
kd
=
226,000
nM
-3.645892
BindingDB
Kd=2.260e+5nM
P9WQD9,P9WQD9
3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1,3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1
C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]
209.29
1.7851
40.13
2
14
0
3
0.650836
2wgg
2.0
2,009
TLM
A
1417
kd
=
226,000
nM
-3.645892
BindingDB
Kd=2.260e+5nM
P9WQD9,P9WQD9
3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1,3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1
C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]
209.29
1.7851
40.13
2
14
0
3
0.650836
2wgj
2.0
2,009
VGH
A
2346
ki
=
0.002
uM
-8.69897
MOAD
Ki=0.002uM
P08581
HEPATOCYTE GROWTH FACTOR RECEPTOR
C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
451.353
4.0115
82.57
5
30
2
5
0.574691
2who
2.0
2,009
VGI
A
1534
ic50
=
0.02
uM
-7.69897
MOAD
ic50=0.02uM
P26663
RNA-DIRECTED RNA POLYMERASE
O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1
411.255
3.8071
69.64
4
26
2
4
0.641164
2who
2.0
2,009
VGI
B
1534
ic50
=
0.02
uM
-7.69897
MOAD
ic50=0.02uM
P26663
RNA-DIRECTED RNA POLYMERASE
O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1
411.255
3.8071
69.64
4
26
2
4
0.641164
2whw
2.2
2,009
1D4
A
1410
kd
=
218
uM
-3.661544
MOAD
Kd=218.0uM
O87605
CYTOCHROME P450 MONOOXYGENASE
C[C@@H]1C[C@H]([NH+](C)C)[C@@H](O)[C@H](OC2CCCCCCCCCCCC2)O1
356.571
3.0753
43.13
3
25
2
3
0.816626
2whw
2.2
2,009
1D4
B
1410
kd
=
218
uM
-3.661544
MOAD
Kd=218.0uM
O87605
CYTOCHROME P450 MONOOXYGENASE
C[C@@H]1C[C@H]([NH+](C)C)[C@@H](O)[C@H](OC2CCCCCCCCCCCC2)O1
356.571
3.0753
43.13
3
25
2
3
0.816626
2wi1
2.3
2,009
ZZ2
A
1225
ic50
>
4,000
uM
-2.39794
MOAD
ic50>4000.0uM
P07900
HEAT SHOCK PROTEIN HSP 90-ALPHA
COCCOc1cc(C)nc(N)n1
183.211
0.39242
70.26
4
13
1
5
0.683691
2wi2
2.09
2,009
ZZ3
A
1226
ic50
=
350
uM
-3.455932
MOAD
ic50=350.0uM
P07900
HEAT SHOCK PROTEIN HSP 90-ALPHA
CSc1nc(C)nc(N)n1
156.214
0.48412
64.69
1
10
1
5
0.599122
2wi2
2.09
2,009
ZZ3
B
1225
ic50
=
350
uM
-3.455932
MOAD
ic50=350.0uM
P07900
HEAT SHOCK PROTEIN HSP 90-ALPHA
CSc1nc(C)nc(N)n1
156.214
0.48412
64.69
1
10
1
5
0.599122
2wi3
1.9
2,009
ZZ3
A
1225
ic50
=
350
uM
-3.455932
MOAD
ic50=350.0uM
P07900
HEAT SHOCK PROTEIN, HSP 90-ALPHA
CSc1nc(C)nc(N)n1
156.214
0.48412
64.69
1
10
1
5
0.599122
2wi4
2.4
2,009
ZZ4
A
1224
ic50
=
1.56
uM
-5.806875
MOAD
ic50=1.56uM
P07900
HEAT SHOCK PROTEIN, HSP 90-ALPHA
Nc1ncc(/N=N/c2ccccc2)c(-c2ccc(Cl)cc2Cl)n1
344.205
5.448
76.52
3
23
1
5
0.642077
2wi5
2.1
2,009
ZZ5
A
1225
ic50
=
0.9
uM
-6.045757
MOAD
ic50=0.9uM
P07900
HEAT SHOCK PROTEIN HSP 90-ALPHA
CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1
353.407
2.49698
141.04
4
25
3
7
0.657725
2wi6
2.18
2,009
ZZ6
A
1224
ic50
=
0.23
uM
-6.638272
MOAD
ic50=0.23uM
P07900
HEAT SHOCK PROTEIN, HSP90-ALPHA
CCNC(=O)c1cc2c(-c3ccc(Cl)cc3Cl)nc(N)nc2s1
367.261
3.997
80.9
3
23
2
5
0.733352
2wi7
2.5
2,009
2KL
A
1224
ic50
=
0.058
uM
-7.236572
MOAD
ic50=0.058uM
P07900
HEAT SHOCK PROTEIN HSP 90-ALPHA
CCNC(=O)c1cc2c(-c3cc(OCC[NH+]4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1
481.429
3.0545
94.57
7
31
3
6
0.482459
2wi9
2.0
2,009
1D2
A
1409
kd
=
309
uM
-3.510042
MOAD
Kd=309.0uM
O87605
CYTOCHROME P450 HYDROXYLASE PIKC
C[C@@H]1C[C@H]([NH+](C)C)[C@@H](O)[C@H](OC2CCCCCCCCCCC2)O1
342.544
2.6852
43.13
3
24
2
3
0.828638
2wi9
2.0
2,009
1D2
B
1409
kd
=
309
uM
-3.510042
MOAD
Kd=309.0uM
O87605
CYTOCHROME P450 HYDROXYLASE PIKC
C[C@@H]1C[C@H]([NH+](C)C)[C@@H](O)[C@H](OC2CCCCCCCCCCC2)O1
342.544
2.6852
43.13
3
24
2
3
0.828638
2wih
2.5
2,009
P48
A
1299
ic50
=
0.045
uM
-7.346787
MOAD
ic50=0.045uM
P24941
CELL DIVISION PROTEIN KINASE 2
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc1-2
461.594
1.1487
92.41
4
34
3
7
0.539957
2wih
2.5
2,009
P48
C
1299
ic50
=
0.045
uM
-7.346787
MOAD
ic50=0.045uM
P24941
CELL DIVISION PROTEIN KINASE 2
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc1-2
461.594
1.1487
92.41
4
34
3
7
0.539957
2wip
2.8
2,009
P49
A
1299
ic50
=
3
nM
-8.522879
BindingDB
IC50=3nM
P24941
CELL DIVISION PROTEIN KINASE 2
Cn1nc(C(=O)[O-])c2c1-c1nc(Nc3ccccc3)ncc1CC2
320.332
1.0828
95.76
3
24
1
7
0.775688
2wip
2.8
2,009
P49
C
1297
ic50
=
3
nM
-8.522879
BindingDB
IC50=3nM
P24941
CELL DIVISION PROTEIN KINASE 2
Cn1nc(C(=O)[O-])c2c1-c1nc(Nc3ccccc3)ncc1CC2
320.332
1.0828
95.76
3
24
1
7
0.775688
2wk6
2.5
2,009
IUR
A
1482
ki
=
0.48
mM
-3.318759
MOAD
Ki=0.48mM
P19971
THYMIDINE PHOSPHORYLASE
O=c1[nH]cc(I)c(=O)[nH]1
237.984
-0.3322
65.72
0
9
2
2
0.607385
2wk6
2.5
2,009
IUR
B
1482
ki
=
0.48
mM
-3.318759
MOAD
Ki=0.48mM
P19971
THYMIDINE PHOSPHORYLASE
O=c1[nH]cc(I)c(=O)[nH]1
237.984
-0.3322
65.72
0
9
2
2
0.607385
2wkm
2.2
2,010
PFY
A
2345
ic50
=
9
nM
-8.045757
MOAD
ic50=9.0nM
P08581
HEPATOCYTE GROWTH FACTOR RECEPTOR
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@H]1C[NH+]1CCCC1
642.629
4.68824
103.78
7
43
3
4
0.325769
2wkt
2.0
2,009
COA
C
1394
kd
=
49
uM
-4.309804
MOAD
Kd=49.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wkt
2.0
2,009
COA
D
1395
kd
=
49
uM
-4.309804
MOAD
Kd=49.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wkt
2.0
2,009
COA
A
1397
kd
=
49
uM
-4.309804
MOAD
Kd=49.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wkt
2.0
2,009
COA
B
1398
kd
=
49
uM
-4.309804
MOAD
Kd=49.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wkv
2.5
2,009
COA
A
1397
kd
=
128
uM
-3.89279
MOAD
Kd=128.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wkv
2.5
2,009
COA
B
1399
kd
=
128
uM
-3.89279
MOAD
Kd=128.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wkv
2.5
2,009
COA
C
1393
kd
=
128
uM
-3.89279
MOAD
Kd=128.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wkv
2.5
2,009
COA
D
1395
kd
=
128
uM
-3.89279
MOAD
Kd=128.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wky
2.2
2,009
IBC
A
1260
ki
=
2.57
nM
-8.590067
MOAD
Ki=2.57nM
P22756
GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1
[NH3+][C@@H](CC1=CCCCc2onc(O)c21)C(=O)[O-]
238.243
-1.1496
114.03
3
17
2
5
0.689751
2wky
2.2
2,009
IBC
B
1257
ki
=
2.57
nM
-8.590067
MOAD
Ki=2.57nM
P22756
GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1
[NH3+][C@@H](CC1=CCCCc2onc(O)c21)C(=O)[O-]
238.243
-1.1496
114.03
3
17
2
5
0.689751
2wkz
1.7
2,009
5AH
B
1200
ki
=
1.7
nM
-8.769551
MOAD
Ki=1.7nM
P12499,P12499
PROTEASE,PROTEASE
COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C
693.845
4.4909
153.12
13
51
5
8
0.128558
2wl0
1.9
2,009
5AH
A
1100
ki
=
16
nM
-7.79588
MOAD
Ki=16.0nM
P12499,P12499
PROTEASE,PROTEASE
COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C
693.845
4.4909
153.12
13
51
5
8
0.128558
2wl4
1.8
2,009
COA
A
1402
kd
=
64
uM
-4.19382
MOAD
Kd=64.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wl4
1.8
2,009
COA
B
1401
kd
=
64
uM
-4.19382
MOAD
Kd=64.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wl5
1.8
2,009
COA
A
1399
kd
=
30
uM
-4.522879
MOAD
Kd=30.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wl5
1.8
2,009
COA
B
1399
kd
=
30
uM
-4.522879
MOAD
Kd=30.0uM
P07097,P07097,P07097,P07097
ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS
763.509
-4.1933
357.88
18
48
6
22
0.061896
2wlz
1.82
2,010
PEG
A
1568
ki
=
25
uM
-4.60206
MOAD
Ki=25.0uM
P07254
CHITINASE A
OCCOCCO
106.121
-1.0124
49.69
4
7
2
3
0.451248
2wlz
1.82
2,010
PEG
A
1567
ki
=
25
uM
-4.60206
MOAD
Ki=25.0uM
P07254
CHITINASE A
OCCOCCO
106.121
-1.0124
49.69
4
7
2
3
0.451248
2wmr
2.43
2,009
ZYR
A
1271
ic50
=
52
uM
-4.283997
MOAD
ic50=52.0uM
O14757
SERINE/THREONINE-PROTEIN KINASE CHK1
O=c1[nH]cnc2sc3c(c12)CCCC3
206.27
1.8634
45.75
0
14
1
3
0.714791
2wmu
2.6
2,009
ZYU
A
1271
ic50
=
42,000
nM
-4.376751
BindingDB
IC50=42000nM
O14757
SERINE/THREONINE-PROTEIN KINASE CHK1
c1nc(N2CCOCC2)c2nc[nH]c2n1
205.221
0.1895
66.93
1
15
1
5
0.719433
2wmv
2.009
2,009
ZYV
A
1271
ic50
=
9.2
uM
-5.036212
MOAD
ic50=9.2uM
O14757
SERINE/THREONINE-PROTEIN KINASE CHK1
[NH3+]C[C@H]1CN(c2ncnc3nc[nH]c23)CCO1
235.271
-1.2
94.57
2
17
2
5
0.681524
2wmw
2.43
2,009
ZYW
A
1270
ic50
=
0.39
uM
-6.408935
MOAD
ic50=0.39uM
O14757
SERINE/THREONINE-PROTEIN KINASE CHK1
[NH3+]C[C@H]1CN(c2c(Br)cnc3[nH]ncc23)CCO1
313.179
0.1675
81.68
2
18
2
4
0.827867
2wmx
2.45
2,009
ZY6
A
1270
ic50
=
0.86
uM
-6.065502
MOAD
ic50=0.86uM
O14757
SERINE/THREONINE-PROTEIN KINASE CHK1
[NH3+]C[C@H]1CN(c2c(-c3ccccc3)cnc3[nH]ncc23)CCO1
310.381
1.072
81.68
3
23
2
4
0.758067
2wn9
1.75
2,009
ZY5
E
301
kd
=
3
nM
-8.522879
MOAD
Kd=3.0nM
Q8WSF8,Q8WSF8
SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR
COc1cc(O)ccc1C=C1CCC[NH+]=C1c1cccnc1
295.362
1.5429
56.32
3
22
2
3
0.902965
2wn9
1.75
2,009
ZY5
B
301
kd
=
3
nM
-8.522879
MOAD
Kd=3.0nM
Q8WSF8,Q8WSF8
SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR
COc1cc(O)ccc1/C=C1\CCC[NH+]=C1c1cccnc1
295.362
1.5429
56.32
3
22
2
3
0.902965
2wn9
1.75
2,009
ZY5
A
301
kd
=
3
nM
-8.522879
MOAD
Kd=3.0nM
Q8WSF8,Q8WSF8
SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR
COc1cc(O)ccc1/C=C1\CCC[NH+]=C1c1cccnc1
295.362
1.5429
56.32
3
22
2
3
0.902965
2wn9
1.75
2,009
ZY5
C
301
kd
=
3
nM
-8.522879
MOAD
Kd=3.0nM
Q8WSF8,Q8WSF8
SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR
COc1cc(O)ccc1/C=C1\CCC[NH+]=C1c1cccnc1
295.362
1.5429
56.32
3
22
2
3
0.902965
2wn9
1.75
2,009
ZY5
D
301
kd
=
3
nM
-8.522879
MOAD
Kd=3.0nM
Q8WSF8,Q8WSF8
SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR
COc1cc(O)ccc1C=C1CCC[NH+]=C1c1cccnc1
295.362
1.5429
56.32
3
22
2
3
0.902965
2wnc
2.2
2,009
TKT
A
300
kd
=
479
nM
-6.319664
MOAD
Kd=479.0nM
Q8WSF8,Q8WSF8
Soluble acetylcholine receptor,Soluble acetylcholine receptor
C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
285.367
1.5328
46.53
2
21
2
2
0.822169
2wnc
2.2
2,009
TKT
B
300
kd
=
479
nM
-6.319664
MOAD
Kd=479.0nM
Q8WSF8,Q8WSF8
Soluble acetylcholine receptor,Soluble acetylcholine receptor
C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
285.367
1.5328
46.53
2
21
2
2
0.822169
2wnc
2.2
2,009
TKT
C
300
kd
=
479
nM
-6.319664
MOAD
Kd=479.0nM
Q8WSF8,Q8WSF8
Soluble acetylcholine receptor,Soluble acetylcholine receptor
C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
285.367
1.5328
46.53
2
21
2
2
0.822169
2wnc
2.2
2,009
TKT
D
300
kd
=
479
nM
-6.319664
MOAD
Kd=479.0nM
Q8WSF8,Q8WSF8
Soluble acetylcholine receptor,Soluble acetylcholine receptor
C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
285.367
1.5328
46.53
2
21
2
2
0.822169
2wnc
2.2
2,009
TKT
E
300
kd
=
479
nM
-6.319664
MOAD
Kd=479.0nM
Q8WSF8,Q8WSF8
Soluble acetylcholine receptor,Soluble acetylcholine receptor
C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
285.367
1.5328
46.53
2
21
2
2
0.822169
2wo8
2.0
2,009
077
A
1271
ic50
=
0.52
uM
-6.283997
MOAD
ic50=0.52uM
P39900
MACROPHAGE METALLOELASTASE
O=C([O-])C[C@@H](O)CCc1ccc(-c2ccccc2)cc1
269.32
1.7871
60.36
6
20
1
3
0.869333
2wo8
2.0
2,009
077
C
1271
ic50
=
0.52
uM
-6.283997
MOAD
ic50=0.52uM
P39900
MACROPHAGE METALLOELASTASE
O=C([O-])C[C@@H](O)CCc1ccc(-c2ccccc2)cc1
269.32
1.7871
60.36
6
20
1
3
0.869333
2wo9
1.7
2,009
068
A
1271
ic50
=
0.062
uM
-7.207608
MOAD
ic50=0.062uM
P39900
MACROPHAGE METALLOELASTASE
CC(=O)c1ccc(-c2ccc(CC[C@H](O)CC(=O)[O-])cc2)cc1
311.357
1.9897
77.43
7
23
1
4
0.793297
2wo9
1.7
2,009
068
C
1272
ic50
=
0.062
uM
-7.207608
MOAD
ic50=0.062uM
P39900
MACROPHAGE METALLOELASTASE
CC(=O)c1ccc(-c2ccc(CC[C@H](O)CC(=O)[O-])cc2)cc1
311.357
1.9897
77.43
7
23
1
4
0.793297
2woa
2.3
2,009
576
C
1273
ic50
=
1.15
uM
-5.939302
MOAD
ic50=1.15uM
P39900
MACROPHAGE METALLOELASTASE
O=C([O-])C[C@@H](O)CCc1ccc2c(c1)Cc1ccccc1-2
281.331
1.6913
60.36
5
21
1
3
0.773925
2woa
2.3
2,009
576
A
1273
ic50
=
1.15
uM
-5.939302
MOAD
ic50=1.15uM
P39900
MACROPHAGE METALLOELASTASE
O=C([O-])C[C@@H](O)CCc1ccc2c(c1)Cc1ccccc1-2
281.331
1.6913
60.36
5
21
1
3
0.773925
2wog
2.0
2,010
ZZD
B
1365
ki
=
143.8
nM
-6.842241
BindingDB
IC50=1000nM,EC50=1720nM,Ki=143.8nM
P52732,P52732
KINESIN-LIKE PROTEIN KIF11,KINESIN-LIKE PROTEIN KIF11
[NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
363.482
2.0721
67.77
7
26
1
3
0.653622
2wog
2.0
2,010
ZZD
C
1364
ki
=
143.8
nM
-6.842241
BindingDB
IC50=1000nM,EC50=1720nM,Ki=143.8nM
P52732
KINESIN-LIKE PROTEIN KIF11
[NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
363.482
2.0721
67.77
7
26
1
3
0.653622
2wog
2.0
2,010
ZZD
A
1365
ki
=
143.8
nM
-6.842241
BindingDB
IC50=1000nM,EC50=1720nM,Ki=143.8nM
P52732
KINESIN-LIKE PROTEIN KIF11
[NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
363.482
2.0721
67.77
7
26
1
3
0.653622
2wor
1.7
2,009
2AN
A
1098
kd
=
125
uM
-3.90309
MOAD
Kd=125.0uM
P31151
PROTEIN S100-A7
O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12
298.343
3.4875
69.23
3
21
1
4
0.751458
2wot
1.85
2,009
ZZG
A
1500
ic50
=
44
nM
-7.356547
MOAD
ic50=44.0nM
P36897
TGF-BETA RECEPTOR TYPE-1
COc1cc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc(OC)c1OC
458.518
5.71714
87.62
8
34
1
8
0.358838
2wou
2.3
2,009
ZZF
A
1500
ic50
=
72
nM
-7.142668
MOAD
ic50=72.0nM
P36897
TGF-BETA RECEPTOR TYPE-1
Cc1ccc(Oc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)c2)c(C)n1
370.434
3.27674
107.2
5
26
2
6
0.713589
2wp6
2.5
2,010
WP6
A
1000
ic50
=
0.93
uM
-6.031517
MOAD
ic50=0.93uM
Q389T8,Q389T8
TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE
CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1Cc1ccccc1
347.869
4.0757
17.21
3
25
1
1
0.75532
2wp6
2.5
2,010
WP6
D
1000
ic50
=
0.93
uM
-6.031517
MOAD
ic50=0.93uM
Q389T8,Q389T8
TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE
CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1Cc1ccccc1
347.869
4.0757
17.21
3
25
1
1
0.75532
2wp6
2.5
2,010
WP6
B
1000
ic50
=
0.93
uM
-6.031517
MOAD
ic50=0.93uM
Q389T8,Q389T8
TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE
CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1Cc1ccccc1
347.869
4.0757
17.21
3
25
1
1
0.75532
2wp6
2.5
2,010
WP6
C
1000
ic50
=
0.93
uM
-6.031517
MOAD
ic50=0.93uM
Q389T8,Q389T8
TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE
CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1Cc1ccccc1
347.869
4.0757
17.21
3
25
1
1
0.75532
2wpb
2.05
2,010
ZZI
D
1297
ki
=
1.3
mM
-2.886057
MOAD
Ki=1.3mM
P0A6L4,P0A6L4,P0A6L4
N-ACETYLNEURAMINATE LYASE,N-ACETYLNEURAMINATE LYASE,N-ACETYLNEURAMINATE LYASE
CCCN(CCC)C(=O)[C@H](O)[C@H](O)CO
219.281
-0.6509
81
7
15
3
4
0.531246
2wpb
2.05
2,010
ZZI
C
1297
ki
=
1.3
mM
-2.886057
MOAD
Ki=1.3mM
P0A6L4,P0A6L4,P0A6L4
N-ACETYLNEURAMINATE LYASE,N-ACETYLNEURAMINATE LYASE,N-ACETYLNEURAMINATE LYASE
CCCN(CCC)C(=O)[C@H](O)[C@H](O)CO
219.281
-0.6509
81
7
15
3
4
0.531246
2wpb
2.05
2,010
ZZI
A
1298
ki
=
1.3
mM
-2.886057
MOAD
Ki=1.3mM
P0A6L4,P0A6L4,P0A6L4
N-ACETYLNEURAMINATE LYASE,N-ACETYLNEURAMINATE LYASE,N-ACETYLNEURAMINATE LYASE
CCCN(CCC)C(=O)[C@H](O)[C@H](O)CO
219.281
-0.6509
81
7
15
3
4
0.531246
2wpb
2.05
2,010
ZZI
B
1297
ki
=
1.3
mM
-2.886057
MOAD
Ki=1.3mM
P0A6L4,P0A6L4,P0A6L4
N-ACETYLNEURAMINATE LYASE,N-ACETYLNEURAMINATE LYASE,N-ACETYLNEURAMINATE LYASE
CCCN(CCC)C(=O)[C@H](O)[C@H](O)CO
219.281
-0.6509
81
7
15
3
4
0.531246
2wpc
2.1
2,010
WP7
A
1000
ic50
=
0.42
uM
-6.376751
MOAD
ic50=0.42uM
Q389T8,Q389T8
TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE
CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CC[NH+]1CCN(C(=O)c2ccco2)CC1
464.997
1.5094
55.1
5
33
2
3
0.601571
2wpc
2.1
2,010
WP7
B
1000
ic50
=
0.42
uM
-6.376751
MOAD
ic50=0.42uM
Q389T8,Q389T8
TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE
CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CC[NH+]1CCN(C(=O)c2ccco2)CC1
464.997
1.5094
55.1
5
33
2
3
0.601571
2wpc
2.1
2,010
WP7
C
1000
ic50
=
0.42
uM
-6.376751
MOAD
ic50=0.42uM
Q389T8,Q389T8
TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE
CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CC[NH+]1CCN(C(=O)c2ccco2)CC1
464.997
1.5094
55.1
5
33
2
3
0.601571
2wpc
2.1
2,010
WP7
D
1000
ic50
=
0.42
uM
-6.376751
MOAD
ic50=0.42uM
Q389T8,Q389T8
TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE
CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CC[NH+]1CCN(C(=O)c2ccco2)CC1
464.997
1.5094
55.1
5
33
2
3
0.601571
2wpe
2.1
2,010
WPE
A
1000
ic50
=
0.86
uM
-6.065502
MOAD
ic50=0.86uM
Q389T8,Q389T8
TRYPANOTHIONE REDUCTASE,TRYPANOTHIONE REDUCTASE
CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CCNC(=O)c1ccco1
394.882
2.8985
59.45
5
28
2
3
0.699174