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HiQBind

Dataset card Data Studio Files
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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
5vc5
1.93
2,017
96M
A
601
kd
=
11
nM
-7.958607
MOAD
Kd=11.0nM
P30291
Wee1-like protein kinase
CC[NH+](CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
513.449
4.3494
73.48
9
35
2
6
0.348368
5vc6
2.0
2,017
P48
A
601
kd
=
13.6
nM
-7.866461
MOAD
Kd=13.6nM
P30291
Wee1-like protein kinase
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
5vcg
2.2
2,017
08Y
A
602
ic50
=
2,999
nM
-5.523024
BindingDB
IC50=2.999E3nM
P08684
Cytochrome P450 3A4
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12
655.614
1.7757
119.41
5
43
4
5
0.392032
5vcv
1.92
2,017
1N1
A
404
kd
=
150
nM
-6.823909
MOAD
Kd=150.0nM
Q99640
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1
489.025
1.89644
107.71
7
33
4
8
0.402025
5vcw
2.25
2,017
93J
A
401
kd
=
1,105
nM
-5.956638
MOAD
Kd=1105.0nM
Q99640,Q99640
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase,Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C
468.94
3.68048
91.48
8
33
3
5
0.438571
5vcw
2.25
2,017
93J
B
401
kd
=
1,105
nM
-5.956638
MOAD
Kd=1105.0nM
Q99640,Q99640
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase,Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+](C)C
468.94
3.68048
91.48
8
33
3
5
0.438571
5vcx
2.7
2,017
H8H
A
401
kd
=
2,817
nM
-5.550213
BindingDB
IC50=418nM,Ki=40nM,Kd=2817nM
Q99640
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
543.044
2.5224
91.64
8
38
2
9
0.445312
5vcy
1.56
2,017
DB8
A
401
kd
=
270
nM
-6.568636
MOAD
Kd=270.0nM
Q99640
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
531.464
3.77328
84.08
9
36
2
7
0.407013
5vcz
1.5
2,017
XZN
A
401
kd
=
444
nM
-6.352617
MOAD
Kd=444.0nM
Q99640
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
COc1cc2c(Nc3cc(Cl)c(OC)c(Cl)c3)c(C#N)cnc2cc1OCCC[NH+]1CCN(C)CC1
531.464
3.77328
84.08
9
36
2
7
0.407013
5vd0
2.13
2,017
8X7
A
401
kd
=
324
nM
-6.489455
MOAD
Kd=324.0nM
Q99640
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
C=CCn1c(=O)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
501.615
1.4689
105.54
7
37
3
9
0.329497
5vd1
1.7
2,017
P48
A
401
kd
=
990
nM
-6.004365
MOAD
Kd=990.0nM
Q99640
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
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
5vd3
1.8
2,017
H8H
A
401
kd
=
2,817
nM
-5.550213
MOAD
Kd=2817.0nM
Q99640
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
543.044
2.5224
91.64
8
38
2
9
0.445312
5vdh
2.85
2,017
7C6
A
401
kd
=
11
nM
-7.958607
BindingDB
EC50=50nM,Kd=11nM
O75311,O75311
Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
401.444
1.5795
89.04
2
28
0
6
0.759165
5vdh
2.85
2,017
7C6
B
401
kd
=
11
nM
-7.958607
BindingDB
EC50=50nM,Kd=11nM
O75311,O75311
Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
401.444
1.5795
89.04
2
28
0
6
0.759165
5vdh
2.85
2,017
7C6
C
401
kd
=
11
nM
-7.958607
BindingDB
EC50=50nM,Kd=11nM
O75311,O75311
Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
401.444
1.5795
89.04
2
28
0
6
0.759165
5vdh
2.85
2,017
7C6
D
401
kd
=
11
nM
-7.958607
BindingDB
EC50=50nM,Kd=11nM
O75311,O75311
Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
401.444
1.5795
89.04
2
28
0
6
0.759165
5vdh
2.85
2,017
7C6
E
401
kd
=
11
nM
-7.958607
BindingDB
EC50=50nM,Kd=11nM
O75311,O75311
Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
401.444
1.5795
89.04
2
28
0
6
0.759165
5vdi
3.1
2,017
7C6
A
401
kd
=
11
nM
-7.958607
BindingDB
EC50=50nM,Kd=11nM
O75311,O75311
Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
401.444
1.5795
89.04
2
28
0
6
0.759165
5vdi
3.1
2,017
7C6
B
401
kd
=
11
nM
-7.958607
BindingDB
EC50=50nM,Kd=11nM
O75311,O75311
Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
401.444
1.5795
89.04
2
28
0
6
0.759165
5vdi
3.1
2,017
7C6
C
401
kd
=
11
nM
-7.958607
BindingDB
EC50=50nM,Kd=11nM
O75311,O75311
Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
401.444
1.5795
89.04
2
28
0
6
0.759165
5vdi
3.1
2,017
7C6
D
401
kd
=
11
nM
-7.958607
BindingDB
EC50=50nM,Kd=11nM
O75311,O75311
Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
401.444
1.5795
89.04
2
28
0
6
0.759165
5vdi
3.1
2,017
7C6
E
401
kd
=
11
nM
-7.958607
BindingDB
EC50=50nM,Kd=11nM
O75311,O75311
Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
401.444
1.5795
89.04
2
28
0
6
0.759165
5vee
2.5
2,017
981
A
601
ic50
=
779
nM
-6.108463
MOAD
ic50=779.0nM
O96013
Serine/threonine-protein kinase PAK 4
CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CC[NH2+]CC4)c(F)c3)nc21
514.412
4.0513
79.66
5
35
2
6
0.420358
5vfc
1.64
2,017
9BA
A
401
ic50
=
0.9
nM
-9.045757
MOAD
ic50=0.9nM
P61964
WD repeat-containing protein 5
CC[C@@H]1NC(=O)[C@H](CCCNC(=[NH2+])NC)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccccc2)NC1=O
573.719
-2.0214
195.15
8
41
8
5
0.099803
5vfi
1.59
2,018
9AJ
A
701
ki
=
0.91
nM
-9.040959
MOAD
Ki=0.91nM
Q06187
Tyrosine-protein kinase BTK
C[C@H]1C[N@@H+](C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
665.819
2.1571
122.19
7
49
3
10
0.274864
5vfj
2.084
2,017
DHC
A
203
kd
=
20
uM
-4.69897
MOAD
Kd=20.0uM
Q9IAT9,Q9IAT9
Basic phospholipase A2 homolog BnSP-7,Basic phospholipase A2 homolog BnSP-7
O=C([O-])/C=C/c1ccc(O)c(O)c1
179.151
-0.1391
80.59
2
13
2
4
0.488787
5vfm
2.058
2,017
HC4
A
207
kd
=
150
uM
-3.823909
MOAD
Kd=150.0uM
Q9IAT9,Q9IAT9
Basic phospholipase A2 homolog BnSP-7,Basic phospholipase A2 homolog BnSP-7
O=C([O-])/C=C/c1ccc(O)cc1
163.152
0.1553
60.36
2
12
1
3
0.631328
5vgi
2.07
2,017
9DJ
A
503
ic50
=
104
nM
-6.982967
BindingDB
IC50=104nM
O75164,O75164
Lysine-specific demethylase 4A,Lysine-specific demethylase 4A
CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)[O-]
386.475
3.745
68.29
6
29
1
5
0.698857
5vgi
2.07
2,017
9DJ
B
503
ic50
=
104
nM
-6.982967
BindingDB
IC50=104nM
O75164
Lysine-specific demethylase 4A
CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)[O-]
386.475
3.745
68.29
6
29
1
5
0.698857
5vgi
2.07
2,017
9DJ
C
503
ic50
=
104
nM
-6.982967
BindingDB
IC50=104nM
O75164
Lysine-specific demethylase 4A
CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)[O-]
386.475
3.745
68.29
6
29
1
5
0.698857
5vgi
2.07
2,017
9DJ
D
503
ic50
=
104
nM
-6.982967
BindingDB
IC50=104nM
O75164
Lysine-specific demethylase 4A
CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)[O-]
386.475
3.745
68.29
6
29
1
5
0.698857
5vgo
1.621
2,017
9B1
A
707
ki
=
1.28
nM
-8.89279
MOAD
Ki=1.28nM
Q06187
Tyrosine-protein kinase BTK
Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
527.65
4.4674
100.35
5
38
2
8
0.397379
5vgy
1.39
2,017
9AA
A
304
kd
=
65.5
uM
-4.183759
MOAD
Kd=65.5uM
P00918
Carbonic anhydrase 2
COc1ccc(C[C@@]2(O)NC(=S)NC2=O)c(OC)c1
282.321
-0.0608
79.82
4
19
3
5
0.671446
5vib
2.37
2,018
9D1
A
401
ic50
=
0.102
uM
-6.9914
MOAD
ic50=0.102uM
P00517,Q3SX13
cAMP-dependent protein kinase catalytic subunit alpha,PKI peptide
Oc1cccc(CN(CC[NH+]2CCCC2)c2nc3ccc(-c4ccncc4)cc3s2)c1
431.585
3.7492
53.69
7
31
2
5
0.468006
5vie
2.6
2,017
UDP
A
1100
ic50
=
1,800
nM
-5.744727
BindingDB
IC50=1800nM
O15294,O15294,P68400
UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,CKII
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
401.137
-4.5139
226.33
6
25
3
13
0.383169
5vie
2.6
2,017
UDP
C
1101
ic50
=
1,800
nM
-5.744727
BindingDB
IC50=1800nM
O15294,P68400
UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,CKII
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
401.137
-4.5139
226.33
6
25
3
13
0.383169
5vif
2.25
2,017
UDP
A
1100
ic50
=
1,800
nM
-5.744727
BindingDB
IC50=1800nM
O15294,P68400
UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,CKII
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
401.137
-4.5139
226.33
6
25
3
13
0.383169
5vih
2.4
2,017
5DZ
B
301
ki
=
32.2
nM
-7.492144
MOAD
Ki=32.2nM
P35439,Q00959
Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 2A
[NH3+][C@H](Cc1cc(C(=O)[O-])nn1-c1ccc(F)cc1)C(=O)[O-]
292.246
-2.7222
125.72
5
21
1
6
0.640382
5vii
1.951
2,017
5DY
B
301
ki
=
51.8
nM
-7.28567
MOAD
Ki=51.8nM
P35439,Q00959
Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 2A
[NH3+][C@H](Cc1cc(C(=O)[O-])nn1-c1ccc(CCCF)cc1)C(=O)[O-]
334.327
-1.9592
125.72
8
24
1
6
0.599824
5vij
2.105
2,017
5DX
B
301
ki
=
24.3
nM
-7.614394
MOAD
Ki=24.3nM
P35439,Q00959
Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 2A
[NH3+][C@H](Cc1cc(C(=O)[O-])nn1-c1ccc(Br)cc1)C(=O)[O-]
353.152
-2.0988
125.72
5
21
1
6
0.659174
5vil
2.64
2,018
9E1
A
1001
ic50
=
736
nM
-6.133122
BindingDB
IC50=736nM
Q99683,Q99683
Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
416.463
1.8293
142.09
6
29
2
8
0.623951
5vil
2.64
2,018
9E1
B
1001
ic50
=
736
nM
-6.133122
BindingDB
IC50=736nM
Q99683,Q99683
Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
416.463
1.8293
142.09
6
29
2
8
0.623951
5vil
2.64
2,018
9E1
C
4000
ic50
=
736
nM
-6.133122
BindingDB
IC50=736nM
Q99683,Q99683
Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
416.463
1.8293
142.09
6
29
2
8
0.623951
5vil
2.64
2,018
9E1
D
4000
ic50
=
736
nM
-6.133122
BindingDB
IC50=736nM
Q99683,Q99683
Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
416.463
1.8293
142.09
6
29
2
8
0.623951
5vio
2.84
2,018
9E4
A
4000
ic50
=
272
nM
-6.565431
BindingDB
IC50=272nM
Q99683,Q99683
Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5
CNC(=O)c1ccc(OC)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c1
394.435
2.5415
111.03
6
29
2
7
0.664625
5vio
2.84
2,018
9E4
B
4000
ic50
=
272
nM
-6.565431
BindingDB
IC50=272nM
Q99683,Q99683
Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5
CNC(=O)c1ccc(OC)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c1
394.435
2.5415
111.03
6
29
2
7
0.664625
5vio
2.84
2,018
9E4
D
4000
ic50
=
272
nM
-6.565431
BindingDB
IC50=272nM
Q99683,Q99683
Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5
CNC(=O)c1ccc(OC)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c1
394.435
2.5415
111.03
6
29
2
7
0.664625
5vje
1.65
2,018
GOS
A
403
ki
=
60
uM
-4.221849
MOAD
Ki=60.0uM
P0AB71,P0AB71
Fructose-bisphosphate aldolase class 2,Fructose-bisphosphate aldolase class 2
O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]
338.098
-5.8794
225.76
9
20
4
12
0.288094
5vje
1.65
2,018
GOS
B
403
ki
=
60
uM
-4.221849
MOAD
Ki=60.0uM
P0AB71,P0AB71
Fructose-bisphosphate aldolase class 2,Fructose-bisphosphate aldolase class 2
O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]
338.098
-5.8794
225.76
9
20
4
12
0.288094
5vjg
1.9
2,017
0BP
A
403
kd
=
0.31
mM
-3.508638
MOAD
Kd=0.31mM
P00327
Alcohol dehydrogenase E chain
c1ccc(-c2ccccn2)nc1
156.188
2.1436
25.78
1
12
0
2
0.631773
5vjn
1.78
2,017
IR8
A
201
ki
=
8.7
uM
-5.060481
MOAD
Ki=8.7uM
P49435,P49435
Adenine phosphoribosyltransferase 1,Adenine phosphoribosyltransferase 1
O=P([O-])([O-])OC[C@H]1[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
320.107
-6.287
201.91
6
19
3
10
0.394771
5vjn
1.78
2,017
IR8
B
201
ki
=
8.7
uM
-5.060481
MOAD
Ki=8.7uM
P49435,P49435
Adenine phosphoribosyltransferase 1,Adenine phosphoribosyltransferase 1
O=P([O-])([O-])OC[C@H]1[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
320.107
-6.287
201.91
6
19
3
10
0.394771
5vjp
1.98
2,017
IR9
A
201
ki
=
14.9
uM
-4.826814
MOAD
Ki=14.9uM
P49435,P49435
Adenine phosphoribosyltransferase 1,Adenine phosphoribosyltransferase 1
O=P([O-])([O-])OC[C@@H]1[NH2+][C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
320.107
-6.287
201.91
6
19
3
10
0.394771
5vjp
1.98
2,017
IR9
B
201
ki
=
14.9
uM
-4.826814
MOAD
Ki=14.9uM
P49435,P49435
Adenine phosphoribosyltransferase 1,Adenine phosphoribosyltransferase 1
O=P([O-])([O-])OC[C@@H]1[NH2+][C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
320.107
-6.287
201.91
6
19
3
10
0.394771
5vkc
2.31
2,017
9EA
A
401
ki
=
98
nM
-7.008774
BindingDB
Ki=98nM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
CC(=O)N1CCN(c2ccc(OCc3nn(C)c(C)c3-c3cccc4c(CCCOc5cccc6ccccc56)c(C(=O)[O-])n(Cc5cccnc5)c34)cc2)CC1
761.903
6.56932
117.78
13
57
0
10
0.121287
5vkc
2.31
2,017
9EA
B
401
ki
=
98
nM
-7.008774
BindingDB
Ki=98nM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
CC(=O)N1CCN(c2ccc(OCc3nn(C)c(C)c3-c3cccc4c(CCCOc5cccc6ccccc56)c(C(=O)[O-])n(Cc5cccnc5)c34)cc2)CC1
761.903
6.56932
117.78
13
57
0
10
0.121287
5vkr
1.8
2,017
APR
A
403
ki
=
41
uM
-4.387216
MOAD
Ki=41.0uM
P00327
Alcohol dehydrogenase E chain
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
557.302
-4.5467
297.18
9
36
6
19
0.158115
5vl0
1.2
2,017
BNF
A
404
ki
=
0.74
uM
-6.130768
MOAD
Ki=0.74uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
O=CNCc1ccccc1
135.166
0.9326
29.1
3
10
1
1
0.613662
5vl0
1.2
2,017
BNF
B
404
ki
=
0.74
uM
-6.130768
MOAD
Ki=0.74uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
O=CNCc1ccccc1
135.166
0.9326
29.1
3
10
1
1
0.613662
5vl0
1.2
2,017
BNF
C
404
ki
=
0.74
uM
-6.130768
MOAD
Ki=0.74uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
O=CNCc1ccccc1
135.166
0.9326
29.1
3
10
1
1
0.613662
5vl0
1.2
2,017
BNF
D
404
ki
=
0.74
uM
-6.130768
MOAD
Ki=0.74uM
P00327,P00327
Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain
O=CNCc1ccccc1
135.166
0.9326
29.1
3
10
1
1
0.613662
5vl2
1.9
2,018
9EG
A
201
kd
=
3.77
nM
-8.423659
MOAD
Kd=3.77nM
null
null
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
315.587
5.2908
41.13
2
19
2
1
0.776346
5vl2
1.9
2,018
9EG
B
201
kd
=
3.77
nM
-8.423659
MOAD
Kd=3.77nM
null
null
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
315.587
5.2908
41.13
2
19
2
1
0.776346
5vl2
1.9
2,018
9EG
C
201
kd
=
3.77
nM
-8.423659
MOAD
Kd=3.77nM
null
null
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
315.587
5.2908
41.13
2
19
2
1
0.776346
5vl2
1.9
2,018
9EG
D
201
kd
=
3.77
nM
-8.423659
MOAD
Kd=3.77nM
null
null
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
315.587
5.2908
41.13
2
19
2
1
0.776346
5vl2
1.9
2,018
9EG
E
201
kd
=
3.77
nM
-8.423659
MOAD
Kd=3.77nM
null
null
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
315.587
5.2908
41.13
2
19
2
1
0.776346
5vl2
1.9
2,018
9EG
F
201
kd
=
3.77
nM
-8.423659
MOAD
Kd=3.77nM
null
null
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
315.587
5.2908
41.13
2
19
2
1
0.776346
5vl2
1.9
2,018
9EG
G
201
kd
=
3.77
nM
-8.423659
MOAD
Kd=3.77nM
null
null
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
315.587
5.2908
41.13
2
19
2
1
0.776346
5vl2
1.9
2,018
9EG
H
201
kd
=
3.77
nM
-8.423659
MOAD
Kd=3.77nM
null
null
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
315.587
5.2908
41.13
2
19
2
1
0.776346
5vlo
2.05
2,017
9EJ
A
401
ic50
=
0.2
nM
-9.69897
BindingDB
EC50=24.3nM,IC50=0.200nM
Q13557,Q13557
Calcium/calmodulin-dependent protein kinase type II subunit delta,Calcium/calmodulin-dependent protein kinase type II subunit delta
CC[NH+](CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1
547.709
1.8875
108.96
10
39
3
8
0.279895
5vlo
2.05
2,017
9EJ
B
401
ic50
=
0.2
nM
-9.69897
BindingDB
EC50=24.3nM,IC50=0.200nM
Q13557
Calcium/calmodulin-dependent protein kinase type II subunit delta
CC[NH+](CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1
547.709
1.8875
108.96
10
39
3
8
0.279895
5vlr
2.8
2,017
9EM
A
4001
ic50
=
3
nM
-8.522879
BindingDB
IC50=3.00nM
O00329
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C
526.523
3.378
114.65
4
38
1
8
0.436177
5vm0
1.79
2,018
9EG
A
202
kd
=
1.6
nM
-8.79588
MOAD
Kd=1.6nM
null
null
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
315.587
5.2908
41.13
2
19
2
1
0.776346
5vm0
1.79
2,018
9EG
B
203
kd
=
1.6
nM
-8.79588
MOAD
Kd=1.6nM
null
null
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
315.587
5.2908
41.13
2
19
2
1
0.776346
5vm6
1.5
2,018
9EG
A
203
ic50
=
78
nM
-7.107905
MOAD
ic50=78.0nM
null
null
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
315.587
5.2908
41.13
2
19
2
1
0.776346
5vo1
2.45
2,017
9FS
A
501
ki
=
0.007
uM
-8.154902
MOAD
Ki=0.007uM
Q12852
Mitogen-activated protein kinase kinase kinase 12
CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2C[N@H+](C3COC3)C[C@@H]21
408.448
1.7539
70.4
4
29
2
5
0.808959
5vo2
2.96
2,017
9FV
A
501
ki
=
154
nM
-6.812479
BindingDB
Ki=154nM,IC50=1900nM
Q12852
Mitogen-activated protein kinase kinase kinase 12
CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1CC[N@H+](C2COC2)CC1
410.464
2.2881
70.4
4
29
2
5
0.811586
5vo4
2.35
2,018
9FG
A
1001
ic50
=
3.2
nM
-8.49485
MOAD
ic50=3.2nM
P10275
Androgen receptor
Cn1c(C#N)ccc1-c1ccc(O)cc1F
216.215
2.40848
48.95
1
16
1
3
0.795261
5vo6
2.65
2,017
9J4
A
4000
ic50
=
0.9
nM
-9.045757
BindingDB
IC50=0.900000nM
P52333
Tyrosine-protein kinase JAK3
CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)[NH3+]
378.5
2.7013
100.06
4
28
3
4
0.650583
5vof
2.25
2,018
RIV
H
301
ki
=
0.4
nM
-9.39794
BindingDB
IC50=700nM,Ki=0.400000nM
P00742,P00742
Coagulation factor X,Coagulation factor X
O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
435.889
2.5199
88.18
5
29
1
6
0.779214
5voj
1.799
2,017
9H4
A
1201
ki
=
3.6
nM
-8.443697
MOAD
Ki=3.6nM
P26664
NS4A cofactor -- NS3 protein chimera
COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1
754.907
3.58212
195.22
7
53
3
11
0.349894
5vom
1.67
2,017
9GY
A
201
ic50
=
0.79
uM
-6.102373
MOAD
ic50=0.79uM
O60885
Bromodomain-containing protein 4
CNC(=O)c1cccc(-c2ccc3c(c2)N(C(=O)c2ccco2)C[C@H](C)N3C(C)=O)c1
417.465
3.708
82.86
3
31
1
4
0.70433
5vom
1.67
2,017
9GY
B
201
ic50
=
0.79
uM
-6.102373
MOAD
ic50=0.79uM
O60885
Bromodomain-containing protein 4
CNC(=O)c1cccc(-c2ccc3c(c2)N(C(=O)c2ccco2)C[C@H](C)N3C(C)=O)c1
417.465
3.708
82.86
3
31
1
4
0.70433
5vp0
2.2
2,017
9GJ
A
1003
ic50
=
0.61
nM
-9.21467
MOAD
ic50=0.61nM
O00408
cGMP-dependent 3',5'-cyclic phosphodiesterase
COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1
458.368
2.9837
102.02
6
32
2
6
0.64582
5vp0
2.2
2,017
9GJ
B
1003
ic50
=
0.61
nM
-9.21467
MOAD
ic50=0.61nM
O00408
cGMP-dependent 3',5'-cyclic phosphodiesterase
COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1
458.368
2.9837
102.02
6
32
2
6
0.64582
5vp0
2.2
2,017
9GJ
C
1003
ic50
=
0.61
nM
-9.21467
MOAD
ic50=0.61nM
O00408
cGMP-dependent 3',5'-cyclic phosphodiesterase
COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1
458.368
2.9837
102.02
6
32
2
6
0.64582
5vp1
1.86
2,017
9GA
A
1004
ic50
=
0.51
nM
-9.29243
MOAD
ic50=0.51nM
O00408
cGMP-dependent 3',5'-cyclic phosphodiesterase
Cc1ncn(-c2nc3c(C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O)cnn3cc2C)n1
489.458
3.06744
119.46
6
35
2
9
0.427231
5vp1
1.86
2,017
9GA
B
1003
ic50
=
0.51
nM
-9.29243
MOAD
ic50=0.51nM
O00408
cGMP-dependent 3',5'-cyclic phosphodiesterase
Cc1ncn(-c2nc3c(C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O)cnn3cc2C)n1
489.458
3.06744
119.46
6
35
2
9
0.427231
5vp1
1.86
2,017
9GA
C
1003
ic50
=
0.51
nM
-9.29243
MOAD
ic50=0.51nM
O00408
cGMP-dependent 3',5'-cyclic phosphodiesterase
Cc1ncn(-c2nc3c(C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O)cnn3cc2C)n1
489.458
3.06744
119.46
6
35
2
9
0.427231
5vp9
1.859
2,017
9H7
A
1201
ki
=
1.03
nM
-8.987163
MOAD
Ki=1.03nM
P26664
NS4A cofactor -- NS3 protein chimera
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O
778.954
4.6035
185.99
7
54
3
11
0.286457
5vpt
2.1
2,018
R07
A
204
kd
=
9.5
nM
-8.022276
MOAD
Kd=9.5nM
C3W5S0
Polymerase acidic protein
C[C@@H](N1CN([C@H]2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
487.503
4.2513
65.78
2
34
1
6
0.585652
5vpx
2.303
2,018
R07
A
205
kd
=
4.6
uM
-5.337242
MOAD
Kd=4.6uM
C3W5S0
Polymerase acidic protein
C[C@@H](N1CN([C@H]2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
487.503
4.2513
65.78
2
34
1
6
0.585652
5vqs
2.504
2,017
9KD
A
601
ic50
=
1.2
uM
-5.920819
MOAD
ic50=1.2uM
P03366,P03366
Reverse transcriptase/ribonuclease H,p51 RT
C=CC(=O)Nc1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c(C)c2cc(C#N)ccc12
482.496
3.8657
126.21
8
36
2
7
0.367344
5vqw
2.5
2,017
9KD
A
601
ic50
=
0.4
uM
-6.39794
MOAD
ic50=0.4uM
P03366,P03366
Reverse transcriptase/ribonuclease H,p51 RT
C=CC(=O)Nc1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c(C)c2cc(C#N)ccc12
482.496
3.8657
126.21
8
36
2
7
0.367344
5vs6
2.27
2,017
9QD
A
601
kd
=
104
nM
-6.982967
MOAD
Kd=104.0nM
Q93009,Q93009
Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7
C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CC[NH+]4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1
575.734
1.1027
112.21
9
42
3
7
0.352546
5vs6
2.27
2,017
9QD
B
601
kd
=
104
nM
-6.982967
MOAD
Kd=104.0nM
Q93009,Q93009
Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7
C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CC[NH+]4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1
575.734
1.1027
112.21
9
42
3
7
0.352546
5vsb
1.85
2,017
9QA
A
4000
kd
=
7.614
uM
-5.118387
MOAD
Kd=7.614uM
Q93009,Q93009
Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7
O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
425.916
3.0362
75.43
5
30
1
5
0.681337
5vsb
1.85
2,017
9QA
B
4000
kd
=
7.614
uM
-5.118387
MOAD
Kd=7.614uM
Q93009,Q93009
Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7
O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
425.916
3.0362
75.43
5
30
1
5
0.681337
5vsc
1.4
2,017
9HJ
A
1506
kd
=
510
nM
-6.29243
MOAD
Kd=510.0nM
Q96KQ7
Histone-lysine N-methyltransferase EHMT2
CCCN(C)c1nc(N[C@H]2CC[N@H+](C)CC2)c2cc(OC)c(OC)cc2n1
374.509
1.5822
63.95
7
27
2
6
0.767303
5vsc
1.4
2,017
9HJ
B
1506
kd
=
510
nM
-6.29243
MOAD
Kd=510.0nM
Q96KQ7
Histone-lysine N-methyltransferase EHMT2
CCCN(C)c1nc(N[C@H]2CC[N@H+](C)CC2)c2cc(OC)c(OC)cc2n1
374.509
1.5822
63.95
7
27
2
6
0.767303