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HiQBind

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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
3cdb
2.3
2,008
9HI
D
3
kd
=
95.7
nM
-7.019088
MOAD
Kd=95.7nM
P04035,P04035
3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase
CC(C)c1c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
654.712
3.7654
174.78
14
46
4
8
0.160109
3cdb
2.3
2,008
9HI
A
2
kd
=
95.7
nM
-7.019088
MOAD
Kd=95.7nM
P04035,P04035
3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase
CC(C)c1c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
654.712
3.7654
174.78
14
46
4
8
0.160109
3cdb
2.3
2,008
9HI
A
1
kd
=
95.7
nM
-7.019088
MOAD
Kd=95.7nM
P04035,P04035
3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase
CC(C)c1c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
654.712
3.7654
174.78
14
46
4
8
0.160109
3cdb
2.3
2,008
9HI
C
4
kd
=
95.7
nM
-7.019088
MOAD
Kd=95.7nM
P04035,P04035
3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase
CC(C)c1c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
654.712
3.7654
174.78
14
46
4
8
0.160109
3cde
2.1
2,009
N3H
B
579
ic50
<
0.01
uM
-8
MOAD
ic50<0.01uM
P26663
RNA-directed RNA polymerase
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O
537.645
2.4652
159.82
7
35
3
10
0.417236
3cde
2.1
2,009
N3H
A
579
ic50
<
0.01
uM
-8
MOAD
ic50<0.01uM
P26663
RNA-directed RNA polymerase
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O
537.645
2.4652
159.82
7
35
3
10
0.417236
3cdp
2.8
2,009
YRG
A
1
ec50
=
2,692
nM
-5.569925
BindingDB
EC50=2692nM
P37231
Peroxisome proliferator-activated receptor gamma
O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1
275.711
2.08
49.36
5
19
0
3
0.839377
3cds
2.65
2,008
GRR
A
1
ec50
=
3,600
nM
-5.443697
BindingDB
EC50=3600nM
P37231
Peroxisome proliferator-activated receptor gamma
CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)[O-])cc1
269.32
1.989
49.36
6
20
0
3
0.805473
3ce0
2.8
2,008
P34
A
601
ic50
=
1,430
nM
-5.844664
BindingDB
IC50=1430nM
Q9Y6F1
Poly [ADP-ribose] polymerase 3
C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
296.35
0.7643
66.4
3
22
3
2
0.62491
3ce3
2.4
2,008
1FN
A
1401
ic50
=
1.8
nM
-8.744727
MOAD
ic50=1.8nM
P08581
Hepatocyte growth factor receptor
O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
458.424
5.0366
89.01
5
34
2
5
0.386403
3ce6
1.6
2,008
ADN
D
500
ic50
~
500
uM
-3.30103
MOAD
ic50~500.0uM
P9WGV3,P9WGV3
Adenosylhomocysteinase,Adenosylhomocysteinase
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
3ce6
1.6
2,008
ADN
B
500
ic50
~
500
uM
-3.30103
MOAD
ic50~500.0uM
P9WGV3,P9WGV3
Adenosylhomocysteinase,Adenosylhomocysteinase
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
3ce6
1.6
2,008
ADN
C
500
ic50
~
500
uM
-3.30103
MOAD
ic50~500.0uM
P9WGV3,P9WGV3
Adenosylhomocysteinase,Adenosylhomocysteinase
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
3ce6
1.6
2,008
ADN
A
500
ic50
~
500
uM
-3.30103
MOAD
ic50~500.0uM
P9WGV3,P9WGV3
Adenosylhomocysteinase,Adenosylhomocysteinase
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
3cem
2.47
2,008
AVD
A
833
kd
=
24
nM
-7.619789
MOAD
Kd=24.0nM
P06737,P06737
Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form
O=C([O-])c1ccccc1-n1cc(C(=O)[O-])c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21
503.244
3.0463
114.29
5
34
1
7
0.448109
3cem
2.47
2,008
AVD
B
833
kd
=
24
nM
-7.619789
MOAD
Kd=24.0nM
P06737,P06737
Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form
O=C([O-])c1ccccc1-n1cc(C(=O)[O-])c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21
503.244
3.0463
114.29
5
34
1
7
0.448109
3cen
1.6
2,008
FXA
A
1
ki
=
5.5
nM
-8.259637
MOAD
Ki=5.5nM
P00742,P00742
COAGULATION FACTOR X, HEAVY CHAIN,COAGULATION FACTOR X, LIGHT CHAIN
O=C(Nc1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1
480.933
3.939
110.16
6
33
2
6
0.434054
3cf8
2.4
2,008
QUE
A
164
ki
=
12.7
uM
-4.896196
MOAD
Ki=12.7uM
Q5G940,Q5G940,Q5G940
(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
302.238
1.988
131.36
1
22
5
7
0.43419
3cf8
2.4
2,008
QUE
C
162
ki
=
12.7
uM
-4.896196
MOAD
Ki=12.7uM
Q5G940,Q5G940,Q5G940
(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
302.238
1.988
131.36
1
22
5
7
0.43419
3cfn
1.87
2,009
2AN
A
1
kd
=
4.3
uM
-5.366532
MOAD
Kd=4.3uM
P02766,P02766
Transthyretin,Transthyretin
O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12
298.343
3.4875
69.23
3
21
1
4
0.751458
3cfn
1.87
2,009
2AN
B
1
kd
=
4.3
uM
-5.366532
MOAD
Kd=4.3uM
P02766,P02766
Transthyretin,Transthyretin
O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12
298.343
3.4875
69.23
3
21
1
4
0.751458
3cfq
2.09
2,009
DIF
A
1
kd
=
1,000
nM
-6
BindingDB
Kd=1000nM,IC50=140000nM
P02766,P02766
Transthyretin,Transthyretin
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
295.145
3.0294
52.16
4
19
1
3
0.942916
3cfq
2.09
2,009
DIF
B
1
kd
=
1,000
nM
-6
BindingDB
Kd=1000nM,IC50=140000nM
P02766,P02766
Transthyretin,Transthyretin
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
295.145
3.0294
52.16
4
19
1
3
0.942916
3cft
1.87
2,009
5NS
A
1
kd
=
64
uM
-4.19382
MOAD
Kd=64.0uM
P02766,P02766
Transthyretin,Transthyretin
Nc1cccc2c(S(=O)(=O)[O-])cccc12
222.245
1.3261
83.22
1
15
1
4
0.582361
3cft
1.87
2,009
5NS
B
128
kd
=
64
uM
-4.19382
MOAD
Kd=64.0uM
P02766,P02766
Transthyretin,Transthyretin
Nc1cccc2c(S(=O)(=O)[O-])cccc12
222.245
1.3261
83.22
1
15
1
4
0.582361
3cft
1.87
2,009
5NS
B
1
kd
=
64
uM
-4.19382
MOAD
Kd=64.0uM
P02766,P02766
Transthyretin,Transthyretin
Nc1cccc2c(S(=O)(=O)[O-])cccc12
222.245
1.3261
83.22
1
15
1
4
0.582361
3cgf
3.0
2,008
JNF
A
523
ic50
=
3
nM
-8.522879
BindingDB
IC50=3nM
P53779
Mitogen-activated protein kinase 10
CN(c1nccc(-c2cnc3ccccn23)n1)C1CCCCC1
307.401
3.5602
46.32
3
23
0
5
0.742025
3cgo
3.0
2,008
JNO
A
510
ic50
=
270
nM
-6.568636
BindingDB
IC50=270nM
P53779
Mitogen-activated protein kinase 10
CNC(=O)C[N@H+]1CC[C@H](Nc2nccc(-c3cnc4ccccn34)n2)CC1
366.449
-0.0035
88.65
5
27
3
6
0.591433
3cgy
2.6
2,008
RDC
A
700
kd
=
715,000
nM
-3.145694
BindingDB
Kd=715000nM
P0DM80,P0DM80,P0DM80
Virulence sensor histidine kinase phoQ,Virulence sensor histidine kinase phoQ,Virulence sensor histidine kinase phoQ
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
3cgy
2.6
2,008
RDC
B
700
kd
=
715,000
nM
-3.145694
BindingDB
Kd=715000nM
P0DM80,P0DM80
Virulence sensor histidine kinase phoQ,Virulence sensor histidine kinase phoQ
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
3cgy
2.6
2,008
RDC
C
700
kd
=
715,000
nM
-3.145694
BindingDB
Kd=715000nM
P0DM80
Virulence sensor histidine kinase phoQ
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
3ch6
2.35
2,008
311
A
601
ic50
=
0.1
nM
-10
MOAD
ic50=0.1nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
Cc1ccc(-c2cccc(C(=O)N3CCCC(C)(C)C3)n2)cc1F
326.415
4.45832
33.2
2
24
0
2
0.81622
3ch6
2.35
2,008
311
B
602
ic50
=
0.1
nM
-10
MOAD
ic50=0.1nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
Cc1ccc(-c2cccc(C(=O)N3CCCC(C)(C)C3)n2)cc1F
326.415
4.45832
33.2
2
24
0
2
0.81622
3ch6
2.35
2,008
311
D
603
ic50
=
0.1
nM
-10
MOAD
ic50=0.1nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
Cc1ccc(-c2cccc(C(=O)N3CCCC(C)(C)C3)n2)cc1F
326.415
4.45832
33.2
2
24
0
2
0.81622
3ch6
2.35
2,008
311
E
604
ic50
=
0.1
nM
-10
MOAD
ic50=0.1nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
Cc1ccc(-c2cccc(C(=O)N3CCCC(C)(C)C3)n2)cc1F
326.415
4.45832
33.2
2
24
0
2
0.81622
3ch8
1.9
2,009
PRO-VAL
P
6-13
kd
=
56
nM
-7.251812
MOAD
Kd=56.0nM
Q96RT1
fusion protein PDZ-Fibronectin,Fibronectin
CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)[O-]
926.018
-6.2043
370.89
24
66
10
13
0.046932
3ch9
2.2
2,008
XRG
B
442
ic50
=
500
uM
-3.30103
MOAD
ic50=500.0uM
Q873X9
Chitinase
CNC(=[NH2+])NC(=O)NC
131.159
-2.7501
78.75
0
9
4
1
0.212307
3ch9
2.2
2,008
XRG
A
439
ic50
=
500
uM
-3.30103
MOAD
ic50=500.0uM
Q873X9
Chitinase
CNC(=[NH2+])NC(=O)NC
131.159
-2.7501
78.75
0
9
4
1
0.212307
3chc
1.9
2,008
ZRG
B
440
ic50
=
81
uM
-4.091515
MOAD
ic50=81.0uM
Q873X9
Chitinase
CNC(=O)NC(=[NH2+])NCCC[C@H](NC(C)=O)C(=O)NC
287.344
-3.349
136.95
6
20
6
3
0.172663
3chc
1.9
2,008
ZRG
A
439
ic50
=
81
uM
-4.091515
MOAD
ic50=81.0uM
Q873X9
Chitinase
CNC(=O)NC(=[NH2+])NCCC[C@H](NC(C)=O)C(=O)NC
287.344
-3.349
136.95
6
20
6
3
0.172663
3chd
2.0
2,008
WRG
A
800
ic50
=
12
uM
-4.920819
MOAD
ic50=12.0uM
Q873X9
Chitinase
CNC(=O)NC(=[NH2+])NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-]
434.497
-3.2754
168.29
10
31
5
5
0.146987
3chd
2.0
2,008
WRG
B
900
ic50
=
12
uM
-4.920819
MOAD
ic50=12.0uM
Q873X9
Chitinase
CNC(=O)NC(=[NH2+])NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-]
434.497
-3.2754
168.29
10
31
5
5
0.146987
3che
2.05
2,008
ACE-ASP
C
439-442
ic50
=
5.1
uM
-5.29243
MOAD
ic50=5.1uM
Q873X9
Chitinase
CNC(=O)NC(=[NH2+])NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
548.577
-5.6506
237.52
14
39
6
8
0.073663
3che
2.05
2,008
ACE-ASP
D
439-442
ic50
=
5.1
uM
-5.29243
MOAD
ic50=5.1uM
Q873X9
Chitinase
CNC(=O)NC(=[NH2+])NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
548.577
-5.6506
237.52
14
39
6
8
0.073663
3chf
1.95
2,008
ACE-ASP
D
440-444
ic50
=
4.3
uM
-5.366532
MOAD
ic50=4.3uM
Q873X9
Chitinase
CNC(=O)NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
619.656
-6.1459
266.62
16
44
7
9
0.052261
3chf
1.95
2,008
ACE-ASP
C
440-444
ic50
=
4.3
uM
-5.366532
MOAD
ic50=4.3uM
Q873X9
Chitinase
CNC(=O)NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
619.656
-6.1459
266.62
16
44
7
9
0.052261
3cho
1.8
2,008
4BG
A
901
ic50
=
280
nM
-6.552842
MOAD
ic50=280.0nM
P09960
Leukotriene A-4 hydrolase
[NH3+]CC(=O)Nc1ccc(OCc2ccccc2)cc1
257.313
1.446
65.97
5
19
2
2
0.850967
3chp
2.1
2,008
4BO
A
901
ic50
=
5,400
nM
-5.267606
MOAD
ic50=5400.0nM
P09960
Leukotriene A-4 hydrolase
[NH3+][C@@H](CC(=O)[O-])C(=O)Nc1ccc(OCc2ccccc2)cc1
314.341
-0.0454
106.1
7
23
2
4
0.747263
3chq
2.09
2,008
4BQ
A
901
ic50
=
20
nM
-7.69897
MOAD
ic50=20.0nM
P09960
Leukotriene A-4 hydrolase
[NH3+][C@@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)[O-]
328.368
0.3447
106.1
8
24
2
4
0.728734
3chr
2.2
2,008
4BS
A
613
ic50
=
61
nM
-7.21467
MOAD
ic50=61.0nM
P09960
Leukotriene A-4 hydrolase
[NH3+]CCCC(=O)Nc1ccc(OCc2ccccc2)cc1
285.367
2.2262
65.97
7
21
2
2
0.818934
3cib
1.72
2,008
314
A
501
ic50
=
14
nM
-7.853872
MOAD
ic50=14.0nM
P56817
Beta-secretase 1
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Cc3ccccc3)CC[NH2+]2)c1
606.778
4.82212
86.25
13
44
3
3
0.260884
3cib
1.72
2,008
314
B
501
ic50
=
14
nM
-7.853872
MOAD
ic50=14.0nM
P56817
Beta-secretase 1
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Cc3ccccc3)CC[NH2+]2)c1
606.778
4.82212
86.25
13
44
3
3
0.260884
3cic
1.75
2,008
316
A
501
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P56817
Beta-secretase 1
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1
621.749
3.21182
106.56
13
45
3
4
0.272684
3cic
1.75
2,008
316
B
501
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P56817
Beta-secretase 1
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1
621.749
3.21182
106.56
13
45
3
4
0.272684
3cid
1.8
2,008
318
A
501
ic50
=
5
nM
-8.30103
MOAD
ic50=5.0nM
P56817
Beta-secretase 1
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1
607.722
3.16932
106.56
13
44
3
4
0.277672
3cid
1.8
2,008
318
B
501
ic50
=
5
nM
-8.30103
MOAD
ic50=5.0nM
P56817
Beta-secretase 1
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1
607.722
3.16932
106.56
13
44
3
4
0.277672
3cj2
1.75
2,008
SX3
B
571
kd
=
14
uM
-4.853872
MOAD
Kd=14.0uM
P26663
RNA-directed RNA polymerase
C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2N)C1
311.223
3.1494
46.33
1
18
1
2
0.809939
3cj2
1.75
2,008
SX3
A
571
kd
=
14
uM
-4.853872
MOAD
Kd=14.0uM
P26663
RNA-directed RNA polymerase
C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2N)C1
311.223
3.1494
46.33
1
18
1
2
0.809939
3cj3
1.87
2,008
SX4
A
572
ic50
=
57
uM
-4.244125
MOAD
ic50=57.0uM
P26663
RNA-directed RNA polymerase
Nc1ccc(Br)cc1C(=O)N1CCC[C@@H]1Cc1ccccc1Cl
393.712
4.532
46.33
3
23
1
2
0.778645
3cj3
1.87
2,008
SX4
B
572
ic50
=
57
uM
-4.244125
MOAD
ic50=57.0uM
P26663
RNA-directed RNA polymerase
Nc1ccc(Br)cc1C(=O)N1CCC[C@@H]1Cc1ccccc1Cl
393.712
4.532
46.33
3
23
1
2
0.778645
3cj4
2.07
2,008
SX5
A
571
kd
=
0.31
uM
-6.508638
MOAD
Kd=0.31uM
P26663
RNA-directed RNA polymerase
C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)[O-])C1
410.288
2.0358
89.54
5
25
1
4
0.804725
3cj4
2.07
2,008
SX5
B
571
kd
=
0.31
uM
-6.508638
MOAD
Kd=0.31uM
P26663
RNA-directed RNA polymerase
C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)[O-])C1
410.288
2.0358
89.54
5
25
1
4
0.804725
3cj5
1.92
2,008
SX6
A
571
kd
=
0.46
uM
-6.337242
MOAD
Kd=0.46uM
P26663
RNA-directed RNA polymerase
C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N2CCOCC2)C1
480.403
3.1447
78.95
5
30
1
4
0.702694
3cj5
1.92
2,008
SX6
B
571
kd
=
0.46
uM
-6.337242
MOAD
Kd=0.46uM
P26663
RNA-directed RNA polymerase
C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N2CCOCC2)C1
480.403
3.1447
78.95
5
30
1
4
0.702694
3cjf
2.15
2,008
SAV
A
1167
ic50
=
6.3
nM
-8.200659
MOAD
ic50=6.3nM
P35968
Vascular endothelial growth factor receptor 2
COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC
406.446
4.17432
106.21
7
30
3
8
0.419775
3cjo
2.28
2,008
K30
A
1
ic50
=
2.2
nM
-8.657577
MOAD
ic50=2.2nM
P52732
Kinesin-like protein KIF11
CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CC[N@H+](C)C[C@H]1F
460.52
2.2285
48.22
4
33
2
2
0.735481
3cjo
2.28
2,008
K30
B
603
ic50
=
2.2
nM
-8.657577
MOAD
ic50=2.2nM
P52732
Kinesin-like protein KIF11
CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CC[N@H+](C)C[C@H]1F
460.52
2.2285
48.22
4
33
2
2
0.735481
3ckp
2.3
2,008
012
A
501
ki
=
0.449
uM
-6.347754
MOAD
Ki=0.449uM
P56817
Beta-secretase 1
COc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1
546.692
1.507
110.75
13
40
4
5
0.259862
3ckp
2.3
2,008
012
B
502
ki
=
0.449
uM
-6.347754
MOAD
Ki=0.449uM
P56817
Beta-secretase 1
COc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1
546.692
1.507
110.75
13
40
4
5
0.259862
3ckp
2.3
2,008
012
C
503
ki
=
0.449
uM
-6.347754
MOAD
Ki=0.449uM
P56817
Beta-secretase 1
COc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1
546.692
1.507
110.75
13
40
4
5
0.259862
3ckt
1.65
2,009
YDP
A
2501
ki
=
0.48
uM
-6.318759
MOAD
Ki=0.48uM
P03367,P03367
Protease,Protease
CC(C)=CCN([C@H]1C[NH2+]C[C@@H]1N(CC=C(C)C)S(=O)(=O)c1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C(N)=O)cc1
604.775
0.8126
177.55
12
41
3
6
0.301944
3ckz
1.9
2,008
ZMR
A
469
ki
=
0.19
nM
-9.721246
MOAD
Ki=0.19nM
Q6DPL2
Neuraminidase
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]
332.313
-6.7302
202.79
6
23
7
7
0.18204
3cl0
2.2
2,008
G39
A
800
ki
=
84.8
nM
-7.071604
MOAD
Ki=84.8nM
Q6DPL2
Neuraminidase
CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O
284.356
-1.2446
106.1
6
20
2
4
0.635667
3cla
1.75
1,990
CLM
A
221
kd
=
13
uM
-4.886057
MOAD
Kd=13.0uM
P00484
TYPE III CHLORAMPHENICOL ACETYLTRANSFERASE
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
323.132
0.909
112.7
6
20
3
5
0.409071
3cld
2.84
2,008
GW6
A
1
ki
=
0.51
nM
-9.29243
BindingDB
Ki=0.510000nM,IC50=0.0398nM,EC50=0.400000nM
P04150
Glucocorticoid receptor
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
538.584
4.9268
93.81
4
37
1
7
0.54377
3cld
2.84
2,008
GW6
B
2
ki
=
0.51
nM
-9.29243
BindingDB
Ki=0.510000nM,IC50=0.0398nM,EC50=0.400000nM
P04150
Glucocorticoid receptor
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
538.584
4.9268
93.81
4
37
1
7
0.54377
3clx
2.7
2,008
X22
A
600
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3clx
2.7
2,008
X22
B
600
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170,P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3clx
2.7
2,008
X22
C
701
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3clx
2.7
2,008
X22
C
700
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3clx
2.7
2,008
X22
C
600
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3clx
2.7
2,008
X22
D
600
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170,P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3cm2
2.5
2,008
X23
J
600
ki
=
340
nM
-6.468521
MOAD
Ki=340.0nM
P98170
Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.652
0.409
133.79
8
36
4
3
0.424308
3cm2
2.5
2,008
X23
I
600
ki
=
340
nM
-6.468521
MOAD
Ki=340.0nM
P98170,P98170,P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.652
0.409
133.79
8
36
4
3
0.424308
3cm2
2.5
2,008
X23
H
600
ki
=
340
nM
-6.468521
MOAD
Ki=340.0nM
P98170,P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.652
0.409
133.79
8
36
4
3
0.424308
3cm2
2.5
2,008
X23
G
600
ki
=
340
nM
-6.468521
MOAD
Ki=340.0nM
P98170,P98170,P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.652
0.409
133.79
8
36
4
3
0.424308
3cm2
2.5
2,008
X23
D
600
ki
=
340
nM
-6.468521
MOAD
Ki=340.0nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.652
0.409
133.79
8
36
4
3
0.424308
3cm2
2.5
2,008
X23
E
600
ki
=
340
nM
-6.468521
MOAD
Ki=340.0nM
P98170,P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.652
0.409
133.79
8
36
4
3
0.424308
3cm2
2.5
2,008
X23
B
600
ki
=
340
nM
-6.468521
MOAD
Ki=340.0nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.652
0.409
133.79
8
36
4
3
0.424308
3cm2
2.5
2,008
X23
A
600
ki
=
340
nM
-6.468521
MOAD
Ki=340.0nM
P98170,P98170,P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.652
0.409
133.79
8
36
4
3
0.424308
3cm2
2.5
2,008
X23
F
600
ki
=
340
nM
-6.468521
MOAD
Ki=340.0nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.652
0.409
133.79
8
36
4
3
0.424308
3cm2
2.5
2,008
X23
C
600
ki
=
340
nM
-6.468521
MOAD
Ki=340.0nM
P98170,P98170,P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.652
0.409
133.79
8
36
4
3
0.424308
3cm7
3.1
2,008
X22
D
700
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3cm7
3.1
2,008
X22
D
600
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3cm7
3.1
2,008
X22
D
701
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3cm7
3.1
2,008
X22
B
600
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3cm7
3.1
2,008
X22
A
600
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170
Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3cm7
3.1
2,008
X22
C
600
ic50
=
290
nM
-6.537602
BindingDB
IC50=290nM
P98170,P98170,P98170
Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4,Baculoviral IAP repeat-containing protein 4
CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
493.628
1.1594
126.38
8
36
4
4
0.440183
3cn0
1.52
2,008
LJ1
A
128
ic50
=
3,080
nM
-5.511449
BindingDB
IC50=3080nM
P02766,P02766
Transthyretin,Transthyretin
Cc1cc(C=Cc2ccccc2)cc(C)c1O
224.303
4.17944
20.23
2
17
1
1
0.758603
3cn0
1.52
2,008
LJ1
B
128
ic50
=
3,080
nM
-5.511449
BindingDB
IC50=3080nM
P02766,P02766
Transthyretin,Transthyretin
Cc1cc(/C=C/c2ccccc2)cc(C)c1O
224.303
4.17944
20.23
2
17
1
1
0.758603