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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
5auz
1.6
2,015
GEN
A
400
ic50
=
98
uM
-4.008774
MOAD
ic50=98.0uM
P53355
Death-associated protein kinase 1
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
270.24
2.5768
90.9
1
20
3
5
0.631833
5av0
1.85
2,015
47X
A
300
ic50
=
280
uM
-3.552842
MOAD
ic50=280.0uM
P53355
Death-associated protein kinase 1
O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12
270.24
2.5768
90.9
1
20
3
5
0.591055
5av2
1.502
2,015
KMP
A
300
ic50
=
10,000
nM
-5
BindingDB
IC50=10000nM
P53355
Death-associated protein kinase 1
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
286.239
2.2824
111.13
1
21
4
6
0.545851
5av3
1.9
2,015
KMP
A
300
ic50
=
10,000
nM
-5
BindingDB
IC50=10000nM
P53355
Death-associated protein kinase 1
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
286.239
2.2824
111.13
1
21
4
6
0.545851
5av4
1.4
2,015
GEN
A
400
ic50
=
98,000
nM
-4.008774
BindingDB
IC50=98000nM
P53355
Death-associated protein kinase 1
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
270.24
2.5768
90.9
1
20
3
5
0.631833
5ave
1.8
2,016
SER
A
501
kd
=
3.6
uM
-5.443697
MOAD
Kd=3.6uM
A0A0H3AES3
Methyl-accepting chemotaxis (MCP) signaling domain protein
[NH3+][C@@H](CO)C(=O)[O-]
105.093
-3.6609
88
2
7
2
3
0.379101
5avf
1.95
2,016
TAU
A
501
kd
=
3.2
uM
-5.49485
MOAD
Kd=3.2uM
Q9KL26
Methyl-accepting chemotaxis (MCP) signaling domain protein
[NH3+]CCS(=O)(=O)[O-]
125.149
-2.2265
84.84
2
7
1
3
0.423819
5avf
1.95
2,016
TAU
B
501
kd
=
3.2
uM
-5.49485
MOAD
Kd=3.2uM
Q9KL26
Methyl-accepting chemotaxis (MCP) signaling domain protein
[NH3+]CCS(=O)(=O)[O-]
125.149
-2.2265
84.84
2
7
1
3
0.423819
5avi
2.7
2,015
4KM
A
501
ec50
=
310
nM
-6.508638
BindingDB
EC50=310nM
Q13133
Oxysterols receptor LXR-alpha
CC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
423.431
5.2224
55.84
5
30
0
4
0.61884
5avi
2.7
2,015
4KM
C
501
ec50
=
310
nM
-6.508638
BindingDB
EC50=310nM
Q13133
Oxysterols receptor LXR-alpha
CC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
423.431
5.2224
55.84
5
30
0
4
0.61884
5avl
2.8
2,015
4KQ
A
501
ec50
=
510
nM
-6.29243
BindingDB
EC50=510nM
Q13133
Oxysterols receptor LXR-alpha
CC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(CC(=O)[O-])cc3)cc2)ccc(C(F)(F)F)c1O
501.477
4.9047
95.89
7
36
1
6
0.462734
5awa
2.2
2,016
M8D
A
901
ec50
=
49
nM
-7.309804
BindingDB
EC50=49nM
Q9NR97
Toll-like receptor 8
CCCCCc1cc2c(Cc3cccc(C[NH3+])c3)cccc2nc1N
334.487
3.8824
66.55
7
25
2
2
0.643893
5awb
2.1
2,015
M0A
A
901
ec50
=
14
nM
-7.853872
BindingDB
EC50=14nM
Q9NR97
Toll-like receptor 8
CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(C[NH3+])c1
360.485
3.2995
84.37
6
27
2
4
0.553175
5awc
2.5
2,016
M4D
A
1012
ec50
=
27
nM
-7.568636
BindingDB
EC50=27nM
Q9NR97,Q9NR97
Toll-like receptor 8,Toll-like receptor 8
CCCCCc1cc2c(CCCC[NH3+])cccc2nc1N
286.443
3.1143
66.55
8
21
2
2
0.732181
5awc
2.5
2,016
M4D
B
901
ec50
=
27
nM
-7.568636
BindingDB
EC50=27nM
Q9NR97,Q9NR97
Toll-like receptor 8,Toll-like receptor 8
CCCCCc1cc2c(CCCC[NH3+])cccc2nc1N
286.443
3.1143
66.55
8
21
2
2
0.732181
5awc
2.5
2,016
M4D
C
1011
ec50
=
27
nM
-7.568636
BindingDB
EC50=27nM
Q9NR97,Q9NR97
Toll-like receptor 8,Toll-like receptor 8
CCCCCc1cc2c(CCCC[NH3+])cccc2nc1N
286.443
3.1143
66.55
8
21
2
2
0.732181
5awc
2.5
2,016
M4D
D
901
ec50
=
27
nM
-7.568636
BindingDB
EC50=27nM
Q9NR97,Q9NR97
Toll-like receptor 8,Toll-like receptor 8
CCCCCc1cc2c(CCCC[NH3+])cccc2nc1N
286.443
3.1143
66.55
8
21
2
2
0.732181
5awd
2.05
2,015
IDQ
A
901
ec50
=
55
nM
-7.259637
BindingDB
EC50=55nM
Q9NR97
Toll-like receptor 8
CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C[NH3+])cc1
360.485
3.2995
84.37
6
27
2
4
0.553175
5awj
2.2
2,015
YSL
A
501
ic50
=
0.21
nM
-9.677781
MOAD
ic50=0.21nM
P13053
Vitamin D3 receptor,Vitamin D3 receptor
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCO)CCCCCC)CC[C@@H]23)C[C@H]1O
458.727
6.7325
60.69
10
33
3
3
0.251076
5ax3
2.984
2,016
5ID
A
401
ki
=
530
nM
-6.275724
BindingDB
Ki=530nM,IC50=1200nM
P28482,P40763
Mitogen-activated protein kinase 1,allosteric and ATP-competitive inhibitor
Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
392.153
-0.7704
126.65
2
20
4
8
0.494695
5ax9
2.4
2,016
4KT
A
401
ic50
=
8
nM
-8.09691
MOAD
ic50=8.0nM
Q9UKE5
TRAF2 and NCK-interacting protein kinase
COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1
416.481
4.21768
79.64
6
31
1
7
0.644456
5ax9
2.4
2,016
4KT
B
401
ic50
=
8
nM
-8.09691
MOAD
ic50=8.0nM
Q9UKE5
TRAF2 and NCK-interacting protein kinase
COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1
416.481
4.21768
79.64
6
31
1
7
0.644456
5ax9
2.4
2,016
4KT
C
401
ic50
=
8
nM
-8.09691
MOAD
ic50=8.0nM
Q9UKE5,Q9UKE5
TRAF2 and NCK-interacting protein kinase,TRAF2 and NCK-interacting protein kinase
COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1
416.481
4.21768
79.64
6
31
1
7
0.644456
5axb
1.65
2,016
NRN
A
502
ki
=
11.1
nM
-7.954677
BindingDB
Ki=11.1nM
P50247,P50247
Adenosylhomocysteinase,Adenosylhomocysteinase
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
251.246
-1.564
130.31
1
18
4
8
0.481603
5axb
1.65
2,016
NRN
C
502
ki
=
11.1
nM
-7.954677
BindingDB
Ki=11.1nM
P50247,P50247
Adenosylhomocysteinase,Adenosylhomocysteinase
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
251.246
-1.564
130.31
1
18
4
8
0.481603
5axp
1.95
2,015
4LK
A
1003
ic50
=
0.94
nM
-9.026872
MOAD
ic50=0.94nM
Q9Y233
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
COc1cn(-c2ccc(N3CCOC3=O)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
447.426
3.1895
91.48
5
33
0
8
0.466739
5axp
1.95
2,015
4LK
B
1003
ic50
=
0.94
nM
-9.026872
MOAD
ic50=0.94nM
Q9Y233
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
COc1cn(-c2ccc(N3CCOC3=O)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
447.426
3.1895
91.48
5
33
0
8
0.466739
5axq
1.77
2,015
4LP
A
1003
ic50
=
0.08
nM
-10.09691
MOAD
ic50=0.08nM
Q9Y233
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3CC2CC2)nc(-c2ccnn2-c2ccccc2)c1=O
499.546
4.2671
82.25
6
37
0
7
0.395873
5ayg
2.6
2,016
4LQ
A
9000
ec50
=
820
nM
-6.086186
BindingDB
EC50=820nM
P51449
Nuclear receptor ROR-gamma
CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC1CCCCC1
404.558
5.5354
59.81
8
30
1
4
0.536458
5ayg
2.6
2,016
4LQ
B
9000
ec50
=
820
nM
-6.086186
BindingDB
EC50=820nM
P51449
Nuclear receptor ROR-gamma
CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC1CCCCC1
404.558
5.5354
59.81
8
30
1
4
0.536458
5ayt
1.4
2,016
L6Y
A
201
ki
=
0.17
uM
-6.769551
MOAD
Ki=0.17uM
P02766,P02766
Transthyretin,Transthyretin
O=C(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(O)C2=O
317.3
3.056
74.68
2
24
1
4
0.447673
5ayt
1.4
2,016
L6Y
B
201
ki
=
0.17
uM
-6.769551
MOAD
Ki=0.17uM
P02766,P02766
Transthyretin,Transthyretin
O=C(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(O)C2=O
317.3
3.056
74.68
2
24
1
4
0.447673
5b0x
2.3
2,016
HCK
A
401
ic50
=
0.02
uM
-7.69897
MOAD
ic50=0.02uM
P68400
Casein kinase II subunit alpha
COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)[O-])cc3)s2)cc1
353.379
2.4345
91.35
5
25
1
6
0.760565
5b1s
1.58
2,016
BSX
A
502
ic50
=
124
uM
-3.906578
MOAD
ic50=124.0uM
Q4DA73
Spermidine synthase, putative
[NH3+]CCc1ccccc1F
140.181
0.6101
27.64
2
10
1
0
0.623055
5b1s
1.58
2,016
BSX
B
502
ic50
=
124
uM
-3.906578
MOAD
ic50=124.0uM
Q4DA73
Spermidine synthase, putative
[NH3+]CCc1ccccc1F
140.181
0.6101
27.64
2
10
1
0
0.623055
5b1s
1.58
2,016
BSX
C
502
ic50
=
124
uM
-3.906578
MOAD
ic50=124.0uM
Q4DA73
Spermidine synthase, putative
[NH3+]CCc1ccccc1F
140.181
0.6101
27.64
2
10
1
0
0.623055
5b1s
1.58
2,016
BSX
D
502
ic50
=
124
uM
-3.906578
MOAD
ic50=124.0uM
Q4DA73
Spermidine synthase, putative
[NH3+]CCc1ccccc1F
140.181
0.6101
27.64
2
10
1
0
0.623055
5b25
1.9
2,016
4QJ
A
603
ki
=
0.058
nM
-10.236572
MOAD
Ki=0.058nM
Q01064
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
507.573
5.0588
78.65
5
38
1
7
0.382303
5b25
1.9
2,016
4QJ
B
603
ki
=
0.058
nM
-10.236572
MOAD
Ki=0.058nM
Q01064
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
507.573
5.0588
78.65
5
38
1
7
0.382303
5b25
1.9
2,016
4QJ
C
603
ki
=
0.058
nM
-10.236572
MOAD
Ki=0.058nM
Q01064,Q01064
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B,Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
507.573
5.0588
78.65
5
38
1
7
0.382303
5b25
1.9
2,016
4QJ
D
603
ki
=
0.058
nM
-10.236572
MOAD
Ki=0.058nM
Q01064
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
507.573
5.0588
78.65
5
38
1
7
0.382303
5b41
1.89
2,016
YSV
A
501
ki
=
0.03
nM
-10.522879
BindingDB
Ki=0.030000nM
P13053
Vitamin D3 receptor
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
416.646
5.7047
60.69
6
30
3
3
0.486432
5b4l
2.4
2,016
6DW
A
1003
ic50
=
0.76
nM
-9.119186
MOAD
ic50=0.76nM
Q9Y233,Q9Y233
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
O=c1c(OCCN2CCn3c2nc2ccccc23)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
493.571
3.7547
83
8
37
0
9
0.327447
5b4l
2.4
2,016
6DW
B
1003
ic50
=
0.76
nM
-9.119186
MOAD
ic50=0.76nM
Q9Y233
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
O=c1c(OCCN2CCn3c2nc2ccccc23)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
493.571
3.7547
83
8
37
0
9
0.327447
5b5b
2.0
2,016
AKX
A
501
ic50
=
0.43
nM
-9.366532
MOAD
ic50=0.43nM
P13053
Vitamin D3 receptor
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(O)(Cc4ccccc4)Cc4ccccc4)CC[C@@H]23)C[C@H]1O
568.842
8.1503
60.69
10
42
3
3
0.25354
5b5b
2.0
2,016
AKX
D
501
ic50
=
0.43
nM
-9.366532
MOAD
ic50=0.43nM
P13053
Vitamin D3 receptor
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(O)(Cc4ccccc4)Cc4ccccc4)CC[C@@H]23)C[C@H]1O
568.842
8.1503
60.69
10
42
3
3
0.25354
5b5f
1.2
2,017
6F3
A
200
kd
=
5.6
uM
-5.251812
MOAD
Kd=5.6uM
P22629,P22629,P22629,P22629
Streptavidin,Streptavidin,Streptavidin,Streptavidin
CNS(=O)(=O)c1cccc(-c2cc3c(=O)[nH]ccc3o2)c1
304.327
1.6962
92.17
3
21
2
4
0.769984
5b5f
1.2
2,017
6F3
B
200
kd
=
5.6
uM
-5.251812
MOAD
Kd=5.6uM
P22629,P22629,P22629
Streptavidin,Streptavidin,Streptavidin
CNS(=O)(=O)c1cccc(-c2cc3c(=O)[nH]ccc3o2)c1
304.327
1.6962
92.17
3
21
2
4
0.769984
5b5f
1.2
2,017
6F3
C
200
kd
=
5.6
uM
-5.251812
MOAD
Kd=5.6uM
P22629,P22629,P22629
Streptavidin,Streptavidin,Streptavidin
CNS(=O)(=O)c1cccc(-c2cc3c(=O)[nH]ccc3o2)c1
304.327
1.6962
92.17
3
21
2
4
0.769984
5b5f
1.2
2,017
6F3
D
200
kd
=
5.6
uM
-5.251812
MOAD
Kd=5.6uM
P22629,P22629,P22629
Streptavidin,Streptavidin,Streptavidin
CNS(=O)(=O)c1cccc(-c2cc3c(=O)[nH]ccc3o2)c1
304.327
1.6962
92.17
3
21
2
4
0.769984
5b5g
1.5
2,017
6FX
C
202
kd
=
5.6
uM
-5.251812
MOAD
Kd=5.6uM
P22629,P22629,P22629,P22629
Streptavidin,Streptavidin,Streptavidin,Streptavidin
COC(=O)c1cncc(-c2cc3c(=O)[nH]ccc3o2)c1
270.244
1.9697
85.19
2
20
1
5
0.719405
5b5g
1.5
2,017
6FX
D
202
kd
=
5.6
uM
-5.251812
MOAD
Kd=5.6uM
P22629,P22629,P22629
Streptavidin,Streptavidin,Streptavidin
COC(=O)c1cncc(-c2cc3c(=O)[nH]ccc3o2)c1
270.244
1.9697
85.19
2
20
1
5
0.719405
5b5o
1.2
2,017
WMM
A
307
ic50
=
1,900
nM
-5.721246
MOAD
ic50=1900.0nM
P45452,P45452
Collagenase 3,Collagenase 3
c1ccc(Nc2nc(CSc3nnc[nH]3)cs2)cc1
289.389
3.2971
66.49
5
19
2
6
0.705452
5b5o
1.2
2,017
WMM
B
306
ic50
=
1,900
nM
-5.721246
MOAD
ic50=1900.0nM
P45452,P45452
Collagenase 3,Collagenase 3
c1ccc(Nc2nc(CSc3nnc[nH]3)cs2)cc1
289.389
3.2971
66.49
5
19
2
6
0.705452
5b5p
1.6
2,017
WNN
A
306
ic50
=
0.2
nM
-9.69897
MOAD
ic50=0.2nM
P45452,P45452
Collagenase 3,Collagenase 3
O=C(NCc1cccc(OCCSc2nc[nH]n2)c1)c1nc2ccccc2c(=O)[nH]1
422.47
2.1423
125.65
8
30
3
7
0.293336
5b5p
1.6
2,017
WNN
B
306
ic50
=
0.2
nM
-9.69897
MOAD
ic50=0.2nM
P45452,P45452
Collagenase 3,Collagenase 3
O=C(NCc1cccc(OCCSc2nc[nH]n2)c1)c1nc2ccccc2c(=O)[nH]1
422.47
2.1423
125.65
8
30
3
7
0.293336
5b7v
2.15
2,016
LWJ
A
801
ic50
=
9.3
nM
-8.031517
MOAD
ic50=9.3nM
P11362
Fibroblast growth factor receptor 1
Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1
356.389
3.35152
105.38
3
27
3
5
0.431063
5b7v
2.15
2,016
LWJ
B
801
ic50
=
9.3
nM
-8.031517
MOAD
ic50=9.3nM
P11362
Fibroblast growth factor receptor 1
Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1
356.389
3.35152
105.38
3
27
3
5
0.431063
5bir
2.0
1,997
2GP
A
105
kd
=
255
uM
-3.59346
MOAD
Kd=255.0uM
P00651
RIBONUCLEASE T1
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1
361.207
-3.8337
211.7
4
24
4
12
0.387047
5bir
2.0
1,997
2GP
B
306
kd
=
255
uM
-3.59346
MOAD
Kd=255.0uM
P00651,P00651
RIBONUCLEASE T1,RIBONUCLEASE T1
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1
361.207
-3.8337
211.7
4
24
4
12
0.387047
5bml
2.95
2,015
4TW
A
501
ki
=
10
nM
-8
BindingDB
Ki=10.0nM
Q13464
Rho-associated protein kinase 1
CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(F)c3)cs2)c1
405.476
3.5019
88.16
6
27
2
5
0.614584
5bml
2.95
2,015
4TW
B
501
ki
=
10
nM
-8
BindingDB
Ki=10.0nM
Q13464
Rho-associated protein kinase 1
CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(F)c3)cs2)c1
405.476
3.5019
88.16
6
27
2
5
0.614584
5bmv
2.5
2,016
VLB
C
507
ic50
=
130
nM
-6.886057
BindingDB
IC50=130nM
P81947,P02554
Tubulin alpha-1B chain,Tubulin beta chain
CC[C@]1(O)C[C@@H]2C[N@@H+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[N@@H+]6CC[C@]43[C@@H]65)C2)C1
813.005
1.1567
156.5
7
59
5
10
0.133472
5bnj
2.64
2,015
4TV
A
501
ic50
=
7.2
nM
-8.142668
BindingDB
IC50=7.2nM
P49336
Cyclin-dependent kinase 8
Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
421.932
3.909
63.05
3
30
1
5
0.696024
5bnl
2.0
2,015
2HC
A
303
ki
=
9,200
nM
-5.036212
BindingDB
Ki=9200nM
P00918
Carbonic anhydrase 2
O=C([O-])/C=C/c1ccccc1O
163.152
0.1553
60.36
2
12
1
3
0.631328
5bnm
1.7
2,016
4VK
A
402
ic50
=
15
uM
-4.823909
MOAD
ic50=15.0uM
P0A6R0,P0A6R0
3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3
O=S(=O)(NCc1ccc(-c2cccc(CO)c2)cc1)c1ccccc1
353.443
3.3244
66.4
6
25
2
3
0.714305
5bnr
1.89
2,016
4VL
A
401
ic50
=
0.53
uM
-6.275724
MOAD
ic50=0.53uM
P0A6R0
3-oxoacyl-[acyl-carrier-protein] synthase 3
O=C([O-])C1CCN(c2ccc(-c3cc(CO)ccc3F)cn2)CC1
329.351
1.3463
76.49
4
24
1
5
0.916091
5bns
2.2
2,016
4VM
A
401
ic50
=
0.095
uM
-7.022276
MOAD
ic50=0.095uM
P0A6R0,P0A6R0
3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3
O=C(NCc1ccc2ncccc2c1)C1CCN(c2ccc(-c3cc(CO)ccc3F)cn2)CC1
470.548
4.461
78.35
6
35
2
5
0.435079
5bns
2.2
2,016
4VM
B
401
ic50
=
0.095
uM
-7.022276
MOAD
ic50=0.095uM
P0A6R0,P0A6R0
3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3
O=C(NCc1ccc2ncccc2c1)C1CCN(c2ccc(-c3cc(CO)ccc3F)cn2)CC1
470.548
4.461
78.35
6
35
2
5
0.435079
5boj
1.75
2,015
4TX
A
201
kd
=
100
nM
-7
MOAD
Kd=100.0nM
P02766,P02766
Transthyretin,Transthyretin
Cc1ccc(C)c(OCCCC(C)(C)C(=O)[O-])c1
249.33
2.23854
49.36
6
18
0
3
0.726404
5boj
1.75
2,015
4TX
B
201
kd
=
100
nM
-7
MOAD
Kd=100.0nM
P02766,P02766
Transthyretin,Transthyretin
Cc1ccc(C)c(OCCCC(C)(C)C(=O)[O-])c1
249.33
2.23854
49.36
6
18
0
3
0.726404
5bot
1.85
2,015
4UM
A
301
ic50
=
39
uM
-4.408935
MOAD
ic50=39.0uM
P45452
Collagenase 3
CCOC(=O)c1cc2cc(C(N)=O)ccc2[nH]1
232.239
1.4435
85.18
3
17
2
3
0.78505
5bot
1.85
2,015
4UM
B
301
ic50
=
39
uM
-4.408935
MOAD
ic50=39.0uM
P45452
Collagenase 3
CCOC(=O)c1cc2cc(C(N)=O)ccc2[nH]1
232.239
1.4435
85.18
3
17
2
3
0.78505
5boy
2.03
2,015
4UE
A
306
ic50
=
2.5
uM
-5.60206
MOAD
ic50=2.5uM
P45452
Collagenase 3
CCOC(=O)c1cc2cc(-c3cncn3C)ccc2[nH]1
269.304
2.7451
59.91
3
20
1
4
0.743643
5boy
2.03
2,015
4UE
B
306
ic50
=
2.5
uM
-5.60206
MOAD
ic50=2.5uM
P45452
Collagenase 3
CCOC(=O)c1cc2cc(-c3cncn3C)ccc2[nH]1
269.304
2.7451
59.91
3
20
1
4
0.743643
5bpa
1.79
2,015
4UF
A
306
ic50
=
0.001
uM
-9
MOAD
ic50=0.001uM
P45452
Collagenase 3
CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)[O-])cc4)nn3C)ccc2[nH]1
445.455
2.0386
129.14
7
33
2
7
0.418966
5bpa
1.79
2,015
4UF
B
306
ic50
=
0.001
uM
-9
MOAD
ic50=0.001uM
P45452
Collagenase 3
CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)[O-])cc4)nn3C)ccc2[nH]1
445.455
2.0386
129.14
7
33
2
7
0.418966
5bpp
2.03
2,016
A4Z
A
706
ic50
=
15.86
uM
-4.799697
MOAD
ic50=15.86uM
P09960
Leukotriene A-4 hydrolase
CCCCOc1ccc(CC(=O)NO)cc1
223.272
1.9134
58.56
6
16
2
3
0.439784
5bq0
1.57
2,015
4US
A
701
ic50
=
15
nM
-7.823909
MOAD
ic50=15.0nM
Q06187
Tyrosine-protein kinase BTK
C[NH+]1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4Cl)c23)CC1
447.946
2.7109
83.63
3
32
3
2
0.450925
5bqg
1.436
2,016
4UJ
A
201
ic50
=
17.4
uM
-4.759451
MOAD
ic50=17.4uM
O14684
Prostaglandin E synthase
O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1Cl
314.797
4.7158
41.99
3
21
1
3
0.759985
5bqh
1.601
2,016
4UK
A
201
ic50
<
3
nM
-8.522879
MOAD
ic50<3.0nM
O14684
Prostaglandin E synthase
CC(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)c[nH]2)c1
446.885
5.1922
86.88
7
31
3
3
0.466303
5bqi
1.88
2,016
4UL
A
201
ic50
=
0.9
nM
-9.045757
MOAD
ic50=0.9nM
O14684
Prostaglandin E synthase
Cc1[nH]c(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)nc1-c1ccc(C(F)(F)F)cc1
495.452
5.26102
99.77
7
35
3
4
0.389483
5bqs
1.9
2,016
4VN
A
402
ic50
=
2.3
uM
-5.638272
MOAD
ic50=2.3uM
C1CIR8,C1CIR8
3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3
O=C([O-])C1CCN(c2ccc(-c3cc(CO)ccc3Cl)cn2)CC1
345.806
1.8606
76.49
4
24
1
5
0.914905
5bqs
1.9
2,016
4VN
B
402
ic50
=
2.3
uM
-5.638272
MOAD
ic50=2.3uM
C1CIR8,C1CIR8
3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3
O=C([O-])C1CCN(c2ccc(-c3cc(CO)ccc3Cl)cn2)CC1
345.806
1.8606
76.49
4
24
1
5
0.914905
5bqx
2.0
2,015
4UR
A
401
kd
=
1.6
uM
-5.79588
MOAD
Kd=1.6uM
Q86WV6
Stimulator of interferon genes protein
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@@H]4[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1
672.401
-3.6055
335.31
2
45
5
22
0.128335
5brd
2.4
2,015
BG8
A
500
ki
=
32
uM
-4.49485
MOAD
Ki=32.0uM
Q4E4E1,Q4E4E1
Glucokinase 1, putative,Glucokinase 1, putative
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)c1ccccc1
283.28
-1.7837
119.25
3
20
5
6
0.447142
5brd
2.4
2,015
BG8
B
500
ki
=
32
uM
-4.49485
MOAD
Ki=32.0uM
Q4E4E1,Q4E4E1
Glucokinase 1, putative,Glucokinase 1, putative
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)c1ccccc1
283.28
-1.7837
119.25
3
20
5
6
0.447142
5bre
2.5
2,015
4UZ
A
500
ki
=
0.71
uM
-6.148742
MOAD
Ki=0.71uM
Q4E4E1,Q4E4E1
Glucokinase 1, putative,Glucokinase 1, putative
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)OCc1ccccc1
313.306
-1.2873
128.48
4
22
5
7
0.467764
5bre
2.5
2,015
4UZ
B
500
ki
=
0.71
uM
-6.148742
MOAD
Ki=0.71uM
Q4E4E1,Q4E4E1
Glucokinase 1, putative,Glucokinase 1, putative
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)OCc1ccccc1
313.306
-1.2873
128.48
4
22
5
7
0.467764
5brf
2.102
2,015
4V5
A
500
ki
=
1.3
uM
-5.886057
MOAD
Ki=1.3uM
Q4E4E1,Q4E4E1
Glucokinase 1, putative,Glucokinase 1, putative
O=C(CCc1ccc(O)cc1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
327.333
-1.7591
139.48
5
23
6
7
0.37645
5brf
2.102
2,015
4V5
B
500
ki
=
1.3
uM
-5.886057
MOAD
Ki=1.3uM
Q4E4E1,Q4E4E1
Glucokinase 1, putative,Glucokinase 1, putative
O=C(CCc1ccc(O)cc1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
327.333
-1.7591
139.48
5
23
6
7
0.37645
5brh
1.9
2,015
4V3
A
500
ki
=
4.1
uM
-5.387216
MOAD
Ki=4.1uM
Q4E4E1,Q4E4E1
Glucokinase 1, putative,Glucokinase 1, putative
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)OCC1=Cc2ccccc2S1(=O)=O
401.393
-1.6591
162.62
4
27
5
9
0.397331
5brh
1.9
2,015
4V3
B
500
ki
=
4.1
uM
-5.387216
MOAD
Ki=4.1uM
Q4E4E1,Q4E4E1
Glucokinase 1, putative,Glucokinase 1, putative
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)OCC1=Cc2ccccc2S1(=O)=O
401.393
-1.6591
162.62
4
27
5
9
0.397331
5brn
2.3
2,015
4X2
A
302
ki
=
0.5
uM
-6.30103
MOAD
Ki=0.5uM
P00492
Hypoxanthine-guanine phosphoribosyltransferase
O=c1[nH]cnc2c1ncn2C[C@@H](CO)OCCP(=O)([O-])[O-]
316.21
-2.5892
156.22
7
21
2
9
0.526895
5brn
2.3
2,015
4X2
B
302
ki
=
0.5
uM
-6.30103
MOAD
Ki=0.5uM
P00492
Hypoxanthine-guanine phosphoribosyltransferase
O=c1[nH]cnc2c1ncn2C[C@@H](CO)OCCP(=O)([O-])[O-]
316.21
-2.5892
156.22
7
21
2
9
0.526895
5brn
2.3
2,015
4X2
C
302
ki
=
0.5
uM
-6.30103
MOAD
Ki=0.5uM
P00492
Hypoxanthine-guanine phosphoribosyltransferase
O=c1[nH]cnc2c1ncn2C[C@@H](CO)OCCP(=O)([O-])[O-]
316.21
-2.5892
156.22
7
21
2
9
0.526895
5brn
2.3
2,015
4X2
D
302
ki
=
0.5
uM
-6.30103
MOAD
Ki=0.5uM
P00492
Hypoxanthine-guanine phosphoribosyltransferase
O=c1[nH]cnc2c1ncn2C[C@@H](CO)OCCP(=O)([O-])[O-]
316.21
-2.5892
156.22
7
21
2
9
0.526895
5bry
1.34
2,015
4UY
B
201
ki
=
0.0015
nM
-11.823909
MOAD
Ki=0.0015nM
P03366,P03366
Protease,Protease
C[NH2+][C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21
592.735
0.9734
140.24
13
41
3
8
0.312787
5bs4
1.29
2,015
4UX
A
201
ki
=
0.0099
nM
-11.004365
MOAD
Ki=0.0099nM
P03366,P03366
Protease,Protease
C[NH2+][C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@@H]21
577.724
0.547
157.03
12
40
4
8
0.266505
5bsk
2.61
2,015
4X7
A
301
ki
=
600
nM
-6.221849
BindingDB
Ki=600nM
P00492
Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2C[C@@H](CO)OCCP(=O)([O-])[O-])c(=O)[nH]1
331.225
-3.007
182.24
7
22
3
10
0.444711