Datasets:
StructureCloud
/
HiQBind

Dataset card Data Studio Files
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 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
5kbr
2.36
2,016
IPW
A
601
ic50
=
260
nM
-6.585027
MOAD
ic50=260.0nM
Q13153,Q13153
Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1
O=C(c1ccc(Cl)cc1)c1c[nH]c2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc12
406.897
3.2091
80.18
4
29
2
4
0.510527
5kbr
2.36
2,016
IPW
B
601
ic50
=
260
nM
-6.585027
MOAD
ic50=260.0nM
Q13153,Q13153
Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1
O=C(c1ccc(Cl)cc1)c1c[nH]c2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc12
406.897
3.2091
80.18
4
29
2
4
0.510527
5kby
2.24
2,016
6RL
A
1510
ki
=
1.5
nM
-8.823909
MOAD
Ki=1.5nM
P27487
Dipeptidyl peptidase 4
Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O
358.397
-0.18322
98.67
3
26
1
6
0.82254
5kby
2.24
2,016
6RL
B
808
ki
=
1.5
nM
-8.823909
MOAD
Ki=1.5nM
P27487
Dipeptidyl peptidase 4
Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O
358.397
-0.18322
98.67
3
26
1
6
0.82254
5kby
2.24
2,016
6RL
C
1506
ki
=
1.5
nM
-8.823909
MOAD
Ki=1.5nM
P27487
Dipeptidyl peptidase 4
Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O
358.397
-0.18322
98.67
3
26
1
6
0.82254
5kby
2.24
2,016
6RL
D
1507
ki
=
1.5
nM
-8.823909
MOAD
Ki=1.5nM
P27487
Dipeptidyl peptidase 4
Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O
358.397
-0.18322
98.67
3
26
1
6
0.82254
5kcb
2.101
2,016
ET
A
201
kd
=
0.99
uM
-6.004365
MOAD
Kd=0.99uM
A0A0H3JRN6
SA2223 protein
CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
314.412
4.1318
55.92
2
24
2
2
0.331904
5kcd
1.82
2,016
OB2
A
601
ic50
=
0.74
uM
-6.130768
MOAD
ic50=0.74uM
P03372
Estrogen receptor
CN(c1ccccc1)S(=O)(=O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
449.528
4.0145
87.07
5
32
2
5
0.614565
5kcd
1.82
2,016
OB2
B
601
ic50
=
0.74
uM
-6.130768
MOAD
ic50=0.74uM
P03372
Estrogen receptor
CN(c1ccccc1)S(=O)(=O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
449.528
4.0145
87.07
5
32
2
5
0.614565
5kce
1.847
2,016
OB3
A
601
ic50
=
0.45
uM
-6.346787
MOAD
ic50=0.45uM
P03372
Estrogen receptor
CN(c1ccccc1Cl)S(=O)(=O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
483.973
4.6679
87.07
5
33
2
5
0.550448
5kce
1.847
2,016
OB3
B
601
ic50
=
0.45
uM
-6.346787
MOAD
ic50=0.45uM
P03372
Estrogen receptor
CN(c1ccccc1Cl)S(=O)(=O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
483.973
4.6679
87.07
5
33
2
5
0.550448
5kcj
2.09
2,016
6RM
B
302
ec50
=
382
nM
-6.417937
BindingDB
EC50=382nM
Q12879,Q05586
Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 1
Cc1sc2nc(COc3ccc(F)cc3)cc(=O)n2c1[C@@H]1C[C@H]1CO
360.41
2.87832
63.83
5
25
1
6
0.759915
5kcp
1.1
2,016
PFB
A
379
ki
=
740
uM
-3.130768
MOAD
Ki=740.0uM
P00327
Alcohol dehydrogenase E chain
OCc1c(F)c(F)c(F)c(F)c1F
198.09
1.8744
20.23
1
13
1
1
0.414603
5kcp
1.1
2,016
PFB
A
378
ki
=
740
uM
-3.130768
MOAD
Ki=740.0uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
OCc1c(F)c(F)c(F)c(F)c1F
198.09
1.8744
20.23
1
13
1
1
0.414603
5kcp
1.1
2,016
NAJ
A
377
kd
=
15
uM
-4.823909
MOAD
Kd=15.0uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
662.422
-4.2799
323.92
11
44
6
19
0.083532
5kcp
1.1
2,016
NAJ
B
377
kd
=
15
uM
-4.823909
MOAD
Kd=15.0uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
662.422
-4.2799
323.92
11
44
6
19
0.083532
5kcp
1.1
2,016
PFB
B
379
ki
=
740
uM
-3.130768
MOAD
Ki=740.0uM
P00327
Alcohol dehydrogenase E chain
OCc1c(F)c(F)c(F)c(F)c1F
198.09
1.8744
20.23
1
13
1
1
0.414603
5kcp
1.1
2,016
PFB
B
378
ki
=
740
uM
-3.130768
MOAD
Ki=740.0uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
OCc1c(F)c(F)c(F)c(F)c1F
198.09
1.8744
20.23
1
13
1
1
0.414603
5kct
1.6
2,016
OB7
A
601
ic50
=
0.43
uM
-6.366532
MOAD
ic50=0.43uM
P03372
Estrogen receptor
CCN(c1ccc(Cl)cc1)S(=O)(=O)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
498
5.058
87.07
6
34
2
5
0.496881
5kct
1.6
2,016
OB6
B
601
ic50
=
0.43
uM
-6.366532
MOAD
ic50=0.43uM
P03372
Estrogen receptor
CCN(c1ccc(Cl)cc1)S(=O)(=O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
498
5.058
87.07
6
34
2
5
0.496881
5kcu
2.03
2,016
OB8
A
601
ic50
=
6.49
uM
-5.187755
MOAD
ic50=6.49uM
P03372
Estrogen receptor
CCN(c1ccc2ccccc2c1)S(=O)(=O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
513.615
5.5578
87.07
6
37
2
5
0.352655
5kcu
2.03
2,016
OB8
B
601
ic50
=
6.49
uM
-5.187755
MOAD
ic50=6.49uM
P03372
Estrogen receptor
CCN(c1ccc2ccccc2c1)S(=O)(=O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
513.615
5.5578
87.07
6
37
2
5
0.352655
5kcx
2.2
2,017
6S3
A
403
ic50
=
200
nM
-6.69897
BindingDB
IC50=200nM
P11309
Serine/threonine-protein kinase pim-1
Cn1c(-c2ccc(N3CC[NH+](C)CC3)cc2)cc2c(Cl)cc(C(N)=O)nc21
384.891
1.3273
68.59
3
27
2
4
0.715417
5kcz
1.14
2,016
ETF
A
378
ki
=
98
uM
-4.008774
MOAD
Ki=98.0uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
OCC(F)(F)F
100.039
0.541
20.23
0
6
1
1
0.470675
5kcz
1.14
2,016
NAJ
A
377
kd
=
15
uM
-4.823909
MOAD
Kd=15.0uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
662.422
-4.2799
323.92
11
44
6
19
0.083532
5kcz
1.14
2,016
ETF
B
378
ki
=
98
uM
-4.008774
MOAD
Ki=98.0uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
OCC(F)(F)F
100.039
0.541
20.23
0
6
1
1
0.470675
5kcz
1.14
2,016
NAJ
B
377
kd
=
15
uM
-4.823909
MOAD
Kd=15.0uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
662.422
-4.2799
323.92
11
44
6
19
0.083532
5kde
2.65
2,016
6RT
A
201
ic50
=
130,000
nM
-3.886057
BindingDB
IC50=1.30e+5nM
P9WI55
Inorganic pyrophosphatase
c1ccc(-n2cccc2-c2nc(N3CC3)nc(N3CC3)n2)cc1
304.357
1.9693
49.62
4
23
0
6
0.689793
5kdf
2.45
2,016
6RU
A
201
ic50
=
540,000
nM
-3.267606
BindingDB
IC50=5.40e+5nM
P9WI55
Inorganic pyrophosphatase
CN(C)c1nc(-c2cccn2-c2ccccc2)nc(N(C)C)n1
308.389
2.4613
50.08
4
23
0
6
0.740845
5kdh
1.5
2,017
6RX
A
201
ki
=
0.37
uM
-6.431798
MOAD
Ki=0.37uM
O60885
Bromodomain-containing protein 4
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C)cc1)C1=C(COC1=O)N2
339.351
1.23322
93.19
2
25
2
6
0.803016
5kdt
2.44
2,016
6RV
A
303
ec50
=
21
nM
-7.677781
BindingDB
EC50=21nM
Q12879,Q05586
Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 1
N#C[C@@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
467.782
4.31888
75.98
3
30
0
7
0.537632
5ke0
1.68
2,016
6S9
A
401
ic50
=
0.2
nM
-9.69897
BindingDB
IC50=0.200000nM
P63086
Mitogen-activated protein kinase 1
Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23)ccn1
358.405
3.65002
95.59
4
27
3
4
0.518767
5kej
2.35
2,017
GTX
A
301
kd
=
7.8
uM
-5.107905
MOAD
Kd=7.8uM
A0A1P8NWC2,A0A1P8NWC2
Tau class glutathione S-transferase,Tau class glutathione S-transferase
CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
390.482
-3.2086
166.1
15
26
3
7
0.247424
5kej
2.35
2,017
GTX
B
301
kd
=
7.8
uM
-5.107905
MOAD
Kd=7.8uM
A0A1P8NWC2,A0A1P8NWC2
Tau class glutathione S-transferase,Tau class glutathione S-transferase
CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
390.482
-3.2086
166.1
15
26
3
7
0.247424
5kew
2.103
2,016
6SB
B
301
kd
=
315.4
nM
-6.501138
MOAD
Kd=315.4nM
Q87GI4,Q87GI3
VtrA Protein,VtrC Protein
C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
498.706
3.0547
126.76
7
34
3
6
0.463159
5kew
2.103
2,016
6SB
D
301
kd
=
315.4
nM
-6.501138
MOAD
Kd=315.4nM
Q87GI4,Q87GI3
VtrA Protein,VtrC Protein
C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
498.706
3.0547
126.76
7
34
3
6
0.463159
5kew
2.103
2,016
6SB
F
301
kd
=
315.4
nM
-6.501138
MOAD
Kd=315.4nM
Q87GI4,Q87GI3
VtrA Protein,VtrC Protein
C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
498.706
3.0547
126.76
7
34
3
6
0.463159
5kf1
2.0
2,016
ACO
A
401
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2,Q97ML2
Predicted acetyltransferase,Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kf1
2.0
2,016
ACO
B
401
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2,Q97ML2
Predicted acetyltransferase,Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kf2
1.9
2,016
ACO
A
402
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2
Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kf8
1.9
2,016
ACO
A
401
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2
Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kf9
1.49
2,016
ACO
A
402
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2
Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kga
1.9
2,016
ACO
A
403
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2,Q97ML2
Predicted acetyltransferase,Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kga
1.9
2,016
ACO
B
403
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2,Q97ML2
Predicted acetyltransferase,Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kgh
1.8
2,016
ACO
A
401
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2,Q97ML2
Predicted acetyltransferase,Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kgh
1.8
2,016
ACO
B
401
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2,Q97ML2
Predicted acetyltransferase,Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kgj
1.9
2,016
ACO
A
403
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2
Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kgp
1.8
2,016
ACO
A
401
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2,Q97ML2
Predicted acetyltransferase,Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kgp
1.8
2,016
ACO
B
401
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
Q97ML2,Q97ML2
Predicted acetyltransferase,Predicted acetyltransferase
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
805.546
-3.8434
374.95
19
51
5
23
0.067002
5kgs
2.1
2,017
6SR
A
502
kd
=
74
nM
-7.130768
MOAD
Kd=74.0nM
P0A4X7,P0A4X7
Adenosylmethionine-8-amino-7-oxononanoate aminotransferase,Adenosylmethionine-8-amino-7-oxononanoate aminotransferase
O=C1CCc2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc21
364.401
2.5066
59.08
2
27
0
5
0.819527
5kgs
2.1
2,017
6SR
B
502
kd
=
74
nM
-7.130768
MOAD
Kd=74.0nM
P0A4X7,P0A4X7
Adenosylmethionine-8-amino-7-oxononanoate aminotransferase,Adenosylmethionine-8-amino-7-oxononanoate aminotransferase
O=C1CCc2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc21
364.401
2.5066
59.08
2
27
0
5
0.819527
5kh3
1.6
2,016
6U6
A
1317
kd
=
60,000
nM
-4.221849
BindingDB
IC50=55000nM,Kd=60000nM
Q9UBN7
Histone deacetylase 6
O=C([O-])CCc1nc2cc(Cl)ccc2s1
240.691
1.6322
53.02
3
15
0
4
0.819551
5kh7
1.7
2,016
6T7
A
1304
kd
=
210,000
nM
-3.677781
BindingDB
Kd=210000nM,IC50=350000nM
Q9UBN7
Histone deacetylase 6
O=C([O-])CCn1nc(-c2cccnc2)ccc1=O
244.23
-0.5547
87.91
4
18
0
6
0.719328
5khd
1.7501
2,016
C2E
A
202
kd
=
2.5
uM
-5.60206
MOAD
Kd=2.5uM
F2RCL8,F2RCL8
DNA-binding protein,DNA-binding protein
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1
688.4
-4.3122
355.28
2
46
6
22
0.10841
5khd
1.7501
2,016
C2E
A
201
kd
=
2.5
uM
-5.60206
MOAD
Kd=2.5uM
F2RCL8,F2RCL8
DNA-binding protein,DNA-binding protein
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1
688.4
-4.3122
355.28
2
46
6
22
0.10841
5khd
1.7501
2,016
C2E
R
202
kd
=
2.5
uM
-5.60206
MOAD
Kd=2.5uM
F2RCL8,F2RCL8
DNA-binding protein,DNA-binding protein
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1
688.4
-4.3122
355.28
2
46
6
22
0.10841
5khd
1.7501
2,016
C2E
R
201
kd
=
2.5
uM
-5.60206
MOAD
Kd=2.5uM
F2RCL8,F2RCL8
DNA-binding protein,DNA-binding protein
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1
688.4
-4.3122
355.28
2
46
6
22
0.10841
5khg
2.241
2,016
CC7
A
701
kd
=
20.23
uM
-4.694004
MOAD
Kd=20.23uM
O88703
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2
Nc1ccn([C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)n1
304.175
-2.0324
148.96
1
20
2
10
0.559645
5khh
1.77
2,016
6SW
A
701
kd
=
49.32
uM
-4.306977
MOAD
Kd=49.32uM
O88703
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O
329.185
-1.7383
151.62
1
22
2
10
0.58067
5khi
2.1
2,016
6SX
A
701
kd
=
0.17
uM
-6.769551
MOAD
Kd=0.17uM
O88703
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2
O=[P@]1([O-])OC[C@H]2O[C@@H](n3cnc4cncnc43)[C@H](O)[C@@H]2O1
313.186
-1.0316
131.65
1
21
1
10
0.655941
5khj
2.01
2,016
6SY
A
701
kd
=
1.33
uM
-5.876148
MOAD
Kd=1.33uM
O88703
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2
O=c1ccn([C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1
305.159
-2.3213
142.91
1
20
2
9
0.550266
5khj
2.01
2,016
6SY
B
701
kd
=
1.33
uM
-5.876148
MOAD
Kd=1.33uM
O88703
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2
O=c1ccn([C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1
305.159
-2.3213
142.91
1
20
2
9
0.550266
5khk
2.07
2,016
6SZ
A
701
kd
=
0.41
uM
-6.387216
MOAD
Kd=0.41uM
O88703
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2
Nc1ncc2ncn([C@@H]3O[C@@H]4CO[P@@](=O)([O-])O[C@H]4[C@H]3O)c2n1
328.201
-1.4494
157.67
1
22
2
11
0.593077
5khm
1.48
2,016
XNH
A
201
ki
=
5.012
nM
-8.299989
MOAD
Ki=5.012nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
COc1nnc2ccc(N3CCC(c4ccc(OCC[N@H+]5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
480.593
0.6411
89.53
7
35
1
8
0.530947
5khx
2.4
2,016
6TE
A
4000
ic50
=
90
nM
-7.045757
BindingDB
IC50=90nM
P23458
Tyrosine-protein kinase JAK1
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(C)(=O)=O)C1
295.368
0.4743
90.98
4
20
2
5
0.855584
5kir
2.697
2,016
RCX
A
601
ki
=
530
nM
-6.275724
BindingDB
IC50=500nM,Ki=530nM
P35354
Prostaglandin G/H synthase 2
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
314.362
2.5577
60.44
3
22
0
4
0.816995
5kir
2.697
2,016
RCX
B
601
ki
=
530
nM
-6.275724
BindingDB
IC50=500nM,Ki=530nM
P35354
Prostaglandin G/H synthase 2
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
314.362
2.5577
60.44
3
22
0
4
0.816995
5kit
1.6
2,016
6TA
A
501
ic50
=
0.013
uM
-7.886057
MOAD
ic50=0.013uM
P43490,P43490
Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N1Cc2ccncc2C1
386.496
3.144
74.77
2
28
1
4
0.847288
5kit
1.6
2,016
6TA
B
501
ic50
=
0.013
uM
-7.886057
MOAD
ic50=0.013uM
P43490,P43490
Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N1Cc2ccncc2C1
386.496
3.144
74.77
2
28
1
4
0.847288
5kj0
1.51
2,017
6TB
A
201
ic50
=
130
nM
-6.886057
MOAD
ic50=130.0nM
O60885
Bromodomain-containing protein 4
CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(C(=O)N[C@H]4CC[N@H+](C)CC4)cc3OC)nc2N1C1CCCC1
536.701
2.164
95.34
7
39
2
7
0.56011
5kj2
1.95
2,017
6TF
A
1701
ic50
=
60
nM
-7.221849
BindingDB
IC50=60nM
Q09472
Histone acetyltransferase p300
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
536.482
3.6769
108.05
6
38
2
5
0.54815
5kjk
1.93
2,016
6T1
A
506
ic50
=
0.012
uM
-7.920819
MOAD
ic50=0.012uM
Q9NRG4
N-lysine methyltransferase SMYD2
O=C(NCCC[NH+]1CCCC1)c1ccnc(-c2ccccc2O[C@H]2C[N@@H+](CCc3ccc(Cl)c(Cl)c3)C2)c1
555.55
2.7426
60.1
11
38
3
3
0.319296
5kjm
2.19
2,016
6TM
A
502
ic50
=
0.065
uM
-7.187087
MOAD
ic50=0.065uM
Q9NRG4
N-lysine methyltransferase SMYD2
O=C(NCCC[NH+]1CCCC1)c1cc(-c2ccccc2N2CC[NH+](CCc3ccc(Cl)c(Cl)c3)CC2)nc2n[nH]cc12
608.618
2.6779
82.79
10
42
4
4
0.208961
5kka
1.75
2,016
6V0
A
401
ki
=
34
nM
-7.468521
MOAD
Ki=34.0nM
P61889,P61889
Malate dehydrogenase,Malate dehydrogenase
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CC=C1
663.43
-4.298
323.28
11
44
6
20
0.123819
5kka
1.75
2,016
6V0
B
401
ki
=
34
nM
-7.468521
MOAD
Ki=34.0nM
P61889,P61889
Malate dehydrogenase,Malate dehydrogenase
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CC=C1
663.43
-4.298
323.28
11
44
6
20
0.123819
5kkn
2.6
2,016
6U3
B
801
ic50
<=
10
nM
-8
BindingDB
IC50=<10nM
O00763
Acetyl-CoA carboxylase 2
COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
568.652
3.35402
140.81
9
40
1
11
0.324132
5kkn
2.6
2,016
6U3
C
801
ic50
<=
10
nM
-8
BindingDB
IC50=<10nM
O00763
Acetyl-CoA carboxylase 2
COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
568.652
3.35402
140.81
9
40
1
11
0.324132
5kkr
3.509
2,016
6U7
B
1001
ic50
=
120
nM
-6.920819
BindingDB
IC50=120nM
Q6VAB6
Kinase suppressor of Ras 2
COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC
387.439
5.49132
65.5
6
29
1
6
0.471777
5kks
3.3
2,017
6U1
A
501
ki
=
2
nM
-8.69897
BindingDB
Ki=2.0nM
Q13464
Rho-associated protein kinase 1
CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
427.511
3.2391
116.84
6
29
3
6
0.436705
5kks
3.3
2,017
6U1
B
501
ki
=
2
nM
-8.69897
BindingDB
Ki=2.0nM
Q13464
Rho-associated protein kinase 1
CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
427.511
3.2391
116.84
6
29
3
6
0.436705
5kkt
2.8
2,017
6U2
A
501
ki
<=
1
nM
-9
BindingDB
Ki=<1.000000nM
Q13464
Rho-associated protein kinase 1
C[NH+]1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1
491.641
2.4668
87.58
9
35
3
6
0.313279
5kkt
2.8
2,017
6U2
B
501
ki
<=
1
nM
-9
BindingDB
Ki=<1.000000nM
Q13464
Rho-associated protein kinase 1
C[NH+]1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1
491.641
2.4668
87.58
9
35
3
6
0.313279
5klp
2.002
2,016
IHP
A
401
kd
=
22.7
uM
-4.643974
MOAD
Kd=22.7uM
Q6VE93
Orf34
O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
647.934
-10.7166
434.52
12
36
0
24
0.177204
5klp
2.002
2,016
IHP
B
401
kd
=
22.7
uM
-4.643974
MOAD
Kd=22.7uM
Q6VE93,Q6VE93
Orf34,Orf34
O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
647.934
-10.7166
434.52
12
36
0
24
0.177204
5klp
2.002
2,016
IHP
C
401
kd
=
22.7
uM
-4.643974
MOAD
Kd=22.7uM
Q6VE93
Orf34
O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
647.934
-10.7166
434.52
12
36
0
24
0.177204
5kmi
1.87
2,016
6UE
A
901
ic50
=
99
nM
-7.004365
BindingDB
IC50=99nM
P04629
High affinity nerve growth factor receptor
Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1
392.462
5.34352
66.91
3
30
2
3
0.494257
5kmj
2.04
2,016
6UF
A
901
ic50
=
607
nM
-6.216811
BindingDB
IC50=607nM
P04629
High affinity nerve growth factor receptor
O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ccccn1
347.443
4.0812
46.92
5
25
1
4
0.591181
5kmk
2.24
2,016
6UG
A
901
ic50
=
3,300
nM
-5.481486
BindingDB
IC50=3300nM
P04629
High affinity nerve growth factor receptor
Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2F)c(-c2ccc(F)cc2)n1
392.327
5.60632
41.99
3
28
1
2
0.589268
5kml
2.01
2,016
6UH
A
901
ic50
=
350
nM
-6.455932
BindingDB
IC50=350nM
P04629
High affinity nerve growth factor receptor
Cc1onc(-c2ccccc2)c1NC(=O)NCc1ccccc1C(F)(F)F
375.35
4.99052
67.16
4
27
2
3
0.675043
5kmm
2.12
2,016
6UJ
A
901
ic50
=
4,100
nM
-5.387216
BindingDB
IC50=4100nM
P04629
High affinity nerve growth factor receptor
Cc1ncc(NC(=O)Nc2cccc3ccccc23)c(-c2ccccc2)n1
354.413
5.24922
66.91
3
27
2
3
0.527947
5kmo
2.67
2,016
6UM
A
901
ic50
=
4,000
nM
-5.39794
BindingDB
IC50=4000nM
P04629
High affinity nerve growth factor receptor
Cc1ncc(NC(=O)Nc2ccccn2)c(-c2ccccc2)n1
305.341
3.49102
79.8
3
23
2
4
0.775941
5knq
2.553
2,017
6W8
A
301
ki
=
8,000
nM
-5.09691
BindingDB
Ki=8000nM
P9WHQ9
Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2C[NH2+]C[C@@H]2OCP(=O)([O-])[O-])c(=O)[nH]1
329.233
-3.9237
178.62
4
22
3
9
0.475686
5knq
2.553
2,017
6W8
B
301
ki
=
8,000
nM
-5.09691
BindingDB
Ki=8000nM
P9WHQ9
Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2C[NH2+]C[C@@H]2OCP(=O)([O-])[O-])c(=O)[nH]1
329.233
-3.9237
178.62
4
22
3
9
0.475686
5knq
2.553
2,017
6W8
C
301
ki
=
8,000
nM
-5.09691
BindingDB
Ki=8000nM
P9WHQ9
Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2C[NH2+]C[C@@H]2OCP(=O)([O-])[O-])c(=O)[nH]1
329.233
-3.9237
178.62
4
22
3
9
0.475686
5knq
2.553
2,017
6W8
D
301
ki
=
8,000
nM
-5.09691
BindingDB
Ki=8000nM
P9WHQ9
Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2C[NH2+]C[C@@H]2OCP(=O)([O-])[O-])c(=O)[nH]1
329.233
-3.9237
178.62
4
22
3
9
0.475686
5kny
2.91
2,017
YPG
A
301
ki
=
60
nM
-7.221849
BindingDB
Ki=60nM
P9WHQ9,P9WHQ9
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@@H](O)P(=O)([O-])[O-])c(=O)[nH]1
492.278
-4.9938
265.74
8
32
3
14
0.291694
5kny
2.91
2,017
YPG
B
301
ki
=
60
nM
-7.221849
BindingDB
Ki=60nM
P9WHQ9,P9WHQ9
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@@H](O)P(=O)([O-])[O-])c(=O)[nH]1
492.278
-4.9938
265.74
8
32
3
14
0.291694
5kny
2.91
2,017
YPG
C
301
ki
=
60
nM
-7.221849
BindingDB
Ki=60nM
P9WHQ9,P9WHQ9,P9WHQ9
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@@H](O)P(=O)([O-])[O-])c(=O)[nH]1
492.278
-4.9938
265.74
8
32
3
14
0.291694
5kny
2.91
2,017
YPG
D
301
ki
=
60
nM
-7.221849
BindingDB
Ki=60nM
P9WHQ9,P9WHQ9
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@@H](O)P(=O)([O-])[O-])c(=O)[nH]1
492.278
-4.9938
265.74
8
32
3
14
0.291694
5ko1
2.16
2,016
6UY
A
501
kd
=
230
nM
-6.638272
MOAD
Kd=230.0nM
Q8NB16
Mixed lineage kinase domain-like protein
Nc1nccnc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
366.352
2.7347
107.2
5
27
2
6
0.672514