Datasets:
StructureCloud
/
HiQBind

Dataset card Data Studio Files
xet
 Community
PDBID
stringlengths
4
4
Resolution
stringlengths
1
13
Year
int64
1.98k
2.02k
Ligand Name
stringlengths
1
7
Ligand Chain
stringclasses
53 values
Ligand Residue Number
stringlengths
1
9
Binding Affinity Measurement
stringclasses
4 values
Binding Affinity Sign
stringclasses
6 values
Binding Affinity Value
float64
0
500M
Binding Affinity Unit
stringclasses
6 values
Log Binding Affinity
float64
-14
2.97
⌀
Binding Affinity Source
stringclasses
3 values
Binding Affinity Annotation
stringlengths
6
72
Protein UniProtID
stringlengths
6
55
⌀
Protein UniProtName
stringlengths
2
575
⌀
Ligand SMILES
stringlengths
4
352
Ligand MW
float64
44
1.82k
Ligand LogP
float64
-23.01
13.7
Ligand TPSA
float64
0
786
Ligand NumRotBond
int64
0
59
Ligand NumHeavyAtoms
int64
3
120
Ligand NumHDon
int64
0
30
Ligand NumHAcc
int64
0
56
Ligand QED
float64
0.01
0.95
6v8t
2.1
2,019
C6V
A
601
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
P03372
Estrogen receptor
CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(C=CC(=O)[O-])cc1
469.46
6.0801
69.59
6
33
1
5
0.347633
6v8t
2.1
2,019
C6V
B
601
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
P03372
Estrogen receptor
CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(C=CC(=O)[O-])cc1
469.46
6.0801
69.59
6
33
1
5
0.347633
6v90
2.04
2,020
QSD
A
1701
ic50
=
0.0088
uM
-8.055517
MOAD
ic50=0.0088uM
Q09472
Histone acetyltransferase p300
Cn1cc(-c2ccc(NC(=O)[C@H]([NH2+]CCc3ccc(C#N)cc3)c3ccccc3)nc2)cn1
437.527
2.83968
100.21
8
33
2
5
0.442654
6v94
1.8
2,020
QTV
B
2001
kd
=
1,200,000
nM
-2.920819
BindingDB
Kd=1200000nM
P01112,Q07889
GTPase HRas,Son of sevenless homolog 1
Cc1nc([N+](=O)[O-])cn1Cc1ccc(F)cc1
235.218
2.28712
60.96
3
17
0
4
0.605309
6v95
1.78
2,020
QSG
A
301
kd
=
495
uM
-3.305395
MOAD
Kd=495.0uM
P02872
Galactose-binding lectin
O=C(NCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)nn1)[C@H](O)[C@@H](O)C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
892.786
-12.0422
457.5
16
62
16
26
0.074375
6v95
1.78
2,020
QSG
B
301
kd
=
495
uM
-3.305395
MOAD
Kd=495.0uM
P02872
Galactose-binding lectin
O=C(NCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)nn1)[C@H](O)[C@@H](O)C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
892.786
-12.0422
457.5
16
62
16
26
0.074375
6v95
1.78
2,020
QSG
C
301
kd
=
495
uM
-3.305395
MOAD
Kd=495.0uM
P02872
Galactose-binding lectin
O=C(NCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)nn1)[C@H](O)[C@@H](O)C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
892.786
-12.0422
457.5
16
62
16
26
0.074375
6v95
1.78
2,020
QSG
D
301
kd
=
495
uM
-3.305395
MOAD
Kd=495.0uM
P02872
Galactose-binding lectin
O=C(NCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)nn1)[C@H](O)[C@@H](O)C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
892.786
-12.0422
457.5
16
62
16
26
0.074375
6v9f
1.849
2,020
QTS
B
2001
kd
=
350,000
nM
-3.455932
BindingDB
Kd=350000nM
P01112,Q07889
GTPase HRas,Son of sevenless homolog 1
Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
257.724
3.3202
43.84
2
18
1
3
0.765372
6v9j
1.76
2,020
QTM
B
2001
kd
=
4,510
nM
-5.345823
BindingDB
EC50=1320nM,Kd=4510nM
P01112,Q07889
GTPase HRas,Son of sevenless homolog 1
NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CC[NH3+])c1
345.803
1.7032
97.03
5
22
2
3
0.862638
6v9l
1.698
2,020
QTJ
B
2001
kd
=
74,600
nM
-4.127261
BindingDB
Kd=74600nM
P01112,Q07889
GTPase HRas,Son of sevenless homolog 1
NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)cc1
301.726
2.9188
69.39
3
19
1
3
0.947347
6v9m
1.648
2,020
QTG
B
2001
kd
>=
2,000,000
nM
-2.69897
BindingDB
Kd=>2000000nM
P01112,Q07889
GTPase HRas,Son of sevenless homolog 1
CCCNS(=O)(=O)c1ccc(F)cc1C
231.292
1.82242
46.17
4
15
1
2
0.858811
6v9n
1.648
2,020
QTD
B
2001
kd
=
600,000
nM
-3.221849
BindingDB
Kd=600000nM
P01112,Q07889
GTPase HRas,Son of sevenless homolog 1
NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
249.291
2.1263
69.39
3
17
1
3
0.905433
6vav
1.85
2,020
QTY
A
301
kd
=
690
uM
-3.161151
MOAD
Kd=690.0uM
P02872
Galactose-binding lectin
O=C(CCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)nn1
828.79
-7.9254
376.58
16
58
12
22
0.074734
6vav
1.85
2,020
QTY
B
301
kd
=
690
uM
-3.161151
MOAD
Kd=690.0uM
P02872
Galactose-binding lectin
O=C(CCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)nn1
828.79
-7.9254
376.58
16
58
12
22
0.074734
6vav
1.85
2,020
QTY
C
301
kd
=
690
uM
-3.161151
MOAD
Kd=690.0uM
P02872
Galactose-binding lectin
O=C(CCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)nn1
828.79
-7.9254
376.58
16
58
12
22
0.074734
6vav
1.85
2,020
QTY
D
301
kd
=
690
uM
-3.161151
MOAD
Kd=690.0uM
P02872
Galactose-binding lectin
O=C(CCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)nn1
828.79
-7.9254
376.58
16
58
12
22
0.074734
6vaw
1.75
2,020
S3W
A
301
kd
=
1,563
uM
-2.806041
MOAD
Kd=1563.0uM
P02872
Galactose-binding lectin
CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
535.507
-5.9554
258.21
10
37
9
15
0.13514
6vaw
1.75
2,020
S3W
B
301
kd
=
1,563
uM
-2.806041
MOAD
Kd=1563.0uM
P02872
Galactose-binding lectin
CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
535.507
-5.9554
258.21
10
37
9
15
0.13514
6vaw
1.75
2,020
S3W
C
301
kd
=
1,563
uM
-2.806041
MOAD
Kd=1563.0uM
P02872
Galactose-binding lectin
CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
535.507
-5.9554
258.21
10
37
9
15
0.13514
6vaw
1.75
2,020
S3W
D
301
kd
=
1,563
uM
-2.806041
MOAD
Kd=1563.0uM
P02872
Galactose-binding lectin
CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
535.507
-5.9554
258.21
10
37
9
15
0.13514
6vc2
1.697
2,020
QU7
A
601
ki
=
1.2
uM
-5.920819
MOAD
Ki=1.2uM
O00482
Nuclear receptor subfamily 5 group A member 2
C=C(c1ccccc1)[C@]12CC[C@H](O)[C@H]1CC(CCCCCC)=C2c1ccccc1
386.579
7.285
20.23
8
29
1
1
0.472409
6vc3
1.95
2,020
QWJ
A
301
kd
=
482
uM
-3.316953
MOAD
Kd=482.0uM
P02872
Galactose-binding lectin
C#CCSC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
412.482
-3.3065
160.07
6
26
7
11
0.172858
6vc3
1.95
2,020
QWJ
B
301
kd
=
482
uM
-3.316953
MOAD
Kd=482.0uM
P02872
Galactose-binding lectin
C#CCSC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
412.482
-3.3065
160.07
6
26
7
11
0.172858
6vc3
1.95
2,020
QWJ
D
301
kd
=
482
uM
-3.316953
MOAD
Kd=482.0uM
P02872
Galactose-binding lectin
C#CCSC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
412.482
-3.3065
160.07
6
26
7
11
0.172858
6vc4
1.9
2,020
QWG
A
301
kd
=
360
uM
-3.443697
MOAD
Kd=360.0uM
P02872
Galactose-binding lectin
CO[C@H]1O[C@H](Cn2cc(CSC[C@H]3O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
631.679
-5.694
269.93
10
41
10
19
0.115202
6vc4
1.9
2,020
QWG
B
301
kd
=
360
uM
-3.443697
MOAD
Kd=360.0uM
P02872
Galactose-binding lectin
CO[C@H]1O[C@H](Cn2cc(CSC[C@H]3O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
631.679
-5.694
269.93
10
41
10
19
0.115202
6vc4
1.9
2,020
QWG
C
301
kd
=
360
uM
-3.443697
MOAD
Kd=360.0uM
P02872
Galactose-binding lectin
CO[C@H]1O[C@H](Cn2cc(CSC[C@H]3O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
631.679
-5.694
269.93
10
41
10
19
0.115202
6vc4
1.9
2,020
QWG
D
301
kd
=
360
uM
-3.443697
MOAD
Kd=360.0uM
P02872
Galactose-binding lectin
CO[C@H]1O[C@H](Cn2cc(CSC[C@H]3O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
631.679
-5.694
269.93
10
41
10
19
0.115202
6vce
1.18
2,020
G6R
B
201
ic50
=
79
pM
-10.102373
MOAD
ic50=79.0pM
P03367,P03367
Protease,Protease
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C[C@H]1[C@H]2CO[C@H]3OC[C@@H]1[C@H]3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
704.862
4.529
130.09
14
48
3
9
0.223458
6vcj
2.34
2,020
NPX
A
202
ki
=
0.11
mM
-3.958607
MOAD
Ki=0.11mM
P00374
Dihydrofolate reductase
COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1
229.255
1.7018
49.36
3
17
0
3
0.804489
6vcj
2.34
2,020
NPX
B
202
ki
=
0.11
mM
-3.958607
MOAD
Ki=0.11mM
P00374
Dihydrofolate reductase
COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1
229.255
1.7018
49.36
3
17
0
3
0.804489
6vcj
2.34
2,020
NPX
C
202
ki
=
0.11
mM
-3.958607
MOAD
Ki=0.11mM
P00374
Dihydrofolate reductase
COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1
229.255
1.7018
49.36
3
17
0
3
0.804489
6vcj
2.34
2,020
NPX
D
202
ki
=
0.11
mM
-3.958607
MOAD
Ki=0.11mM
P00374
Dihydrofolate reductase
COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1
229.255
1.7018
49.36
3
17
0
3
0.804489
6vcl
2.06
2,020
0O2
B
209
ic50
=
54.4
uM
-4.264401
MOAD
ic50=54.4uM
P0A776
RNA pyrophosphohydrolase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1
676.083
-6.5257
411.97
12
40
3
24
0.175839
6vcq
1.6
2,020
GTP
A
201
ic50
=
1,578
uM
-2.801893
MOAD
ic50=1578.0uM
P0A776
RNA pyrophosphohydrolase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
6vei
2.1
2,020
9UO
B
502
ic50
=
0.04
nM
-10.39794
BindingDB
IC50=0.040000nM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
414.741
4.3124
75.62
5
27
2
6
0.560617
6vfz
1.99
2,020
9UO
A
501
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
P48735,P48735
Isocitrate dehydrogenase [NADP], mitochondrial,Isocitrate dehydrogenase [NADP], mitochondrial
C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
414.741
4.3124
75.62
5
27
2
6
0.560617
6vg0
2.66
2,020
QWM
B
501
ic50
=
2
nM
-8.69897
BindingDB
IC50=2.0nM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
392.429
4.3732
75.62
7
28
2
6
0.728655
6vg0
2.66
2,020
QWM
C
501
ic50
=
2
nM
-8.69897
BindingDB
IC50=2.0nM
O75874
Isocitrate dehydrogenase [NADP] cytoplasmic
C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
392.429
4.3732
75.62
7
28
2
6
0.728655
6vgf
1.83
2,020
WA3
A
301
kd
=
180
uM
-3.744727
MOAD
Kd=180.0uM
P02872
Galactose-binding lectin
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCc3cn(C[C@H]4O[C@H](O[C@H]5O[C@H](Cn6cc(CSC[C@H]7O[C@@H](S[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)nn6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
1,217.289
-11.6506
530.63
20
79
20
37
0.058527
6vgf
1.83
2,020
WA3
B
301
kd
=
180
uM
-3.744727
MOAD
Kd=180.0uM
P02872
Galactose-binding lectin
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCc3cn(C[C@H]4O[C@H](O[C@H]5O[C@H](Cn6cc(CSC[C@H]7O[C@@H](S[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)nn6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
1,217.289
-11.6506
530.63
20
79
20
37
0.058527
6vgf
1.83
2,020
WA3
C
301
kd
=
180
uM
-3.744727
MOAD
Kd=180.0uM
P02872
Galactose-binding lectin
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCc3cn(C[C@H]4O[C@H](O[C@H]5O[C@H](Cn6cc(CSC[C@H]7O[C@@H](S[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)nn6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
1,217.289
-11.6506
530.63
20
79
20
37
0.058527
6vgf
1.83
2,020
WA3
D
301
kd
=
180
uM
-3.744727
MOAD
Kd=180.0uM
P02872
Galactose-binding lectin
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCc3cn(C[C@H]4O[C@H](O[C@H]5O[C@H](Cn6cc(CSC[C@H]7O[C@@H](S[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)nn6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
1,217.289
-11.6506
530.63
20
79
20
37
0.058527
6vgh
2.1
2,020
C3D
A
601
ic50
=
4
nM
-8.39794
BindingDB
IC50=4nM,EC50=3.1nM
P03372
Estrogen receptor
Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1
414.569
4.3116
33.9
6
31
2
2
0.630218
6vgh
2.1
2,020
C3D
B
601
ic50
=
4
nM
-8.39794
BindingDB
IC50=4nM,EC50=3.1nM
P03372
Estrogen receptor
Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1
414.569
4.3116
33.9
6
31
2
2
0.630218
6vgi
2.61
2,020
QY7
A
201
ic50
=
26
nM
-7.585027
BindingDB
IC50=26nM
P20292,P20292
5-lipoxygenase-activating protein,5-lipoxygenase-activating protein
CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1
471.086
6.6756
45.06
7
32
0
4
0.361731
6vgi
2.61
2,020
QY7
B
201
ic50
=
26
nM
-7.585027
BindingDB
IC50=26nM
P20292,P20292,P20292
5-lipoxygenase-activating protein,5-lipoxygenase-activating protein,5-lipoxygenase-activating protein
CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1
471.086
6.6756
45.06
7
32
0
4
0.361731
6vgi
2.61
2,020
QY7
B
202
ic50
=
26
nM
-7.585027
BindingDB
IC50=26nM
P20292,P20292
5-lipoxygenase-activating protein,5-lipoxygenase-activating protein
CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1
471.086
6.6756
45.06
7
32
0
4
0.361731
6vgi
2.61
2,020
QY7
C
201
ic50
=
26
nM
-7.585027
BindingDB
IC50=26nM
P20292,P20292,P20292
5-lipoxygenase-activating protein,5-lipoxygenase-activating protein,5-lipoxygenase-activating protein
CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1
471.086
6.6756
45.06
7
32
0
4
0.361731
6vgi
2.61
2,020
QY7
E
201
ic50
=
26
nM
-7.585027
BindingDB
IC50=26nM
P20292,P20292
5-lipoxygenase-activating protein,5-lipoxygenase-activating protein
CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1
471.086
6.6756
45.06
7
32
0
4
0.361731
6vgi
2.61
2,020
QY7
F
201
ic50
=
26
nM
-7.585027
BindingDB
IC50=26nM
P20292,P20292,P20292
5-lipoxygenase-activating protein,5-lipoxygenase-activating protein,5-lipoxygenase-activating protein
CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1
471.086
6.6756
45.06
7
32
0
4
0.361731
6vgl
1.9
2,021
RXT
A
1201
kd
=
0.036
nM
-10.443697
BindingDB
IC50=2.8nM,EC50=12nM,Kd=0.036000nM,Ki=0.100000nM
O60674
Tyrosine-protein kinase JAK2
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
306.373
3.46638
83.18
4
23
1
5
0.799679
6vgl
1.9
2,021
RXT
B
1201
kd
=
0.036
nM
-10.443697
BindingDB
IC50=2.8nM,EC50=12nM,Kd=0.036000nM,Ki=0.100000nM
O60674,O60674
Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
306.373
3.46638
83.18
4
23
1
5
0.799679
6vgl
1.9
2,021
RXT
C
1201
kd
=
0.036
nM
-10.443697
BindingDB
IC50=2.8nM,EC50=12nM,Kd=0.036000nM,Ki=0.100000nM
O60674
Tyrosine-protein kinase JAK2
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
306.373
3.46638
83.18
4
23
1
5
0.799679
6vgl
1.9
2,021
RXT
D
1201
kd
=
0.036
nM
-10.443697
BindingDB
IC50=2.8nM,EC50=12nM,Kd=0.036000nM,Ki=0.100000nM
O60674
Tyrosine-protein kinase JAK2
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
306.373
3.46638
83.18
4
23
1
5
0.799679
6vh6
1.3
2,020
QX4
B
701
kd
~
4
mM
-2.39794
MOAD
Kd~4.0mM
P03211
Epstein-Barr nuclear antigen 1
Cc1ccc2oc(=O)cc(O)c2c1
176.171
1.80702
50.44
0
13
1
3
0.622524
6vhg
2.303
2,020
QX1
A
1101
ic50
=
5.5
uM
-5.259637
MOAD
ic50=5.5uM
P07949
Proto-oncogene tyrosine-protein kinase receptor Ret
COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(N[C@H]4CC[N@H+](C)CC4)nc23)cc1OC
459.574
2.7517
91.14
6
34
3
7
0.410808
6vhn
2.4
2,020
QQJ
A
1101
ic50
<=
1
nM
-9
BindingDB
IC50=<1nM
P00533
Epidermal growth factor receptor
CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
477.565
6.1004
91.93
8
34
3
6
0.265659
6vhw
1.83
2,020
R2V
A
501
kd
=
112
nM
-6.950782
MOAD
Kd=112.0nM
A0A2U4DY99,A0A2U4DY99
NpsA Adenylation Domain,NpsA Adenylation Domain
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2cccc(O)c2)[C@@H](O)[C@H]1O
465.448
-2.0023
214.81
6
32
6
12
0.233891
6vhw
1.83
2,020
R2V
B
501
kd
=
112
nM
-6.950782
MOAD
Kd=112.0nM
A0A2U4DY99,A0A2U4DY99
NpsA Adenylation Domain,NpsA Adenylation Domain
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2cccc(O)c2)[C@@H](O)[C@H]1O
465.448
-2.0023
214.81
6
32
6
12
0.233891
6vhx
1.7
2,020
QXG
A
501
kd
=
29.3
nM
-7.533132
MOAD
Kd=29.3nM
A0A2U4DY99,A0A2U4DY99
NpsA Adenylation Domain,NpsA Adenylation Domain
Nc1c(O)cccc1C(=O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
480.463
-2.4201
240.83
6
33
7
13
0.14396
6vhx
1.7
2,020
QXG
B
502
kd
=
29.3
nM
-7.533132
MOAD
Kd=29.3nM
A0A2U4DY99,A0A2U4DY99
NpsA Adenylation Domain,NpsA Adenylation Domain
Nc1c(O)cccc1C(=O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
480.463
-2.4201
240.83
6
33
7
13
0.14396
6vi4
3.3
2,020
JDC
A
401
ki
=
0.03
nM
-10.522879
BindingDB
Ki=0.030000nM,EC50=6nM
P41145
Kappa opioid receptor
CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH2+]1
467.654
1.1093
90.61
6
34
5
3
0.440912
6vi4
3.3
2,020
JDC
B
401
ki
=
0.03
nM
-10.522879
BindingDB
Ki=0.030000nM,EC50=6nM
P41145
Kappa opioid receptor
CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH2+]1
467.654
1.1093
90.61
6
34
5
3
0.440912
6vif
2.26
2,020
QY4
A
601
ki
=
38
nM
-7.420216
MOAD
Ki=38.0nM
O00482
Nuclear receptor subfamily 5 group A member 2
CCCCCCC1=C(c2ccccc2)[C@]2(CN(C)c3ccccc3)CC[C@H](NS(N)(=O)=O)[C@@H]2C1
481.706
5.5088
75.43
11
34
2
3
0.415687
6viw
2.429
2,020
QYV
A
201
ki
=
21.6
nM
-7.665546
MOAD
Ki=21.6nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
501.511
3.7573
110.26
6
35
2
6
0.418161
6viw
2.429
2,020
QYV
B
201
ki
=
21.6
nM
-7.665546
MOAD
Ki=21.6nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
501.511
3.7573
110.26
6
35
2
6
0.418161
6viw
2.429
2,020
QYV
C
201
ki
=
21.6
nM
-7.665546
MOAD
Ki=21.6nM
O60885
Bromodomain-containing protein 4
CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
501.511
3.7573
110.26
6
35
2
6
0.418161
6vix
2.116
2,020
QYV
A
501
ki
=
1.3
nM
-8.886057
MOAD
Ki=1.3nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
501.511
3.7573
110.26
6
35
2
6
0.418161
6vix
2.116
2,020
QYV
B
501
ki
=
1.3
nM
-8.886057
MOAD
Ki=1.3nM
O60885
Bromodomain-containing protein 4
CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
501.511
3.7573
110.26
6
35
2
6
0.418161
6vix
2.116
2,020
QYV
C
501
ki
=
1.3
nM
-8.886057
MOAD
Ki=1.3nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
501.511
3.7573
110.26
6
35
2
6
0.418161
6vix
2.116
2,020
QYV
D
501
ki
=
1.3
nM
-8.886057
MOAD
Ki=1.3nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
501.511
3.7573
110.26
6
35
2
6
0.418161
6viy
1.904
2,020
QYY
A
501
ki
=
1.1
nM
-8.958607
MOAD
Ki=1.1nM
P25440,P25440
Bromodomain-containing protein 2,Bromodomain-containing protein 2
CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
507.612
4.48604
110.26
7
36
2
6
0.383101
6viz
2.391
2,020
QYY
A
201
ki
=
120
nM
-6.920819
MOAD
Ki=120.0nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
507.612
4.48604
110.26
7
36
2
6
0.383101
6viz
2.391
2,020
QYY
B
201
ki
=
120
nM
-6.920819
MOAD
Ki=120.0nM
O60885
Bromodomain-containing protein 4
CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
507.612
4.48604
110.26
7
36
2
6
0.383101
6viz
2.391
2,020
QYY
C
201
ki
=
120
nM
-6.920819
MOAD
Ki=120.0nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
507.612
4.48604
110.26
7
36
2
6
0.383101
6vj3
1.35
2,020
QYA
A
302
ki
=
18
nM
-7.744727
BindingDB
Ki=18nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1
324.318
-1.1773
144.12
4
22
3
6
0.648298
6vjd
1.8
2,020
C3D
A
601
ic50
=
4
nM
-8.39794
BindingDB
IC50=4nM,EC50=3.1nM
P03372
Estrogen receptor
Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1
414.569
4.3116
33.9
6
31
2
2
0.630218
6vjd
1.8
2,020
C3D
B
601
ic50
=
4
nM
-8.39794
BindingDB
IC50=4nM,EC50=3.1nM
P03372
Estrogen receptor
Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1
414.569
4.3116
33.9
6
31
2
2
0.630218
6vjd
1.8
2,020
C3D
C
601
ic50
=
4
nM
-8.39794
BindingDB
IC50=4nM,EC50=3.1nM
P03372
Estrogen receptor
Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1
414.569
4.3116
33.9
6
31
2
2
0.630218
6vjd
1.8
2,020
C3D
D
601
ic50
=
4
nM
-8.39794
BindingDB
IC50=4nM,EC50=3.1nM
P03372
Estrogen receptor
Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1
414.569
4.3116
33.9
6
31
2
2
0.630218
6vjf
2.472
2,020
GCP
A
701
kd
=
18
uM
-4.744727
MOAD
Kd=18.0uM
G0SFF0,G0SFF0
Putative sorting protein Vps1,Putative sorting protein Vps1
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
517.177
-4.7528
301.19
8
32
4
17
0.238845
6vjf
2.472
2,020
GCP
B
701
kd
=
18
uM
-4.744727
MOAD
Kd=18.0uM
G0SFF0,G0SFF0
Putative sorting protein Vps1,Putative sorting protein Vps1
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
517.177
-4.7528
301.19
8
32
4
17
0.238845
6vjf
2.472
2,020
GCP
C
701
kd
=
18
uM
-4.744727
MOAD
Kd=18.0uM
G0SFF0,G0SFF0
Putative sorting protein Vps1,Putative sorting protein Vps1
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
517.177
-4.7528
301.19
8
32
4
17
0.238845
6vjf
2.472
2,020
GCP
D
701
kd
=
18
uM
-4.744727
MOAD
Kd=18.0uM
G0SFF0,G0SFF0
Putative sorting protein Vps1,Putative sorting protein Vps1
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
517.177
-4.7528
301.19
8
32
4
17
0.238845
6vjk
1.6
2,020
BTN
A
300
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629
Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjk
1.6
2,020
BTN
B
300
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629,P22629
Streptavidin,Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjk
1.6
2,020
BTN
C
300
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629,P22629
Streptavidin,Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjk
1.6
2,020
BTN
D
300
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629,P22629
Streptavidin,Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjk
1.6
2,020
BTN
E
401
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629
Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjk
1.6
2,020
BTN
F
300
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629
Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjk
1.6
2,020
BTN
G
401
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629
Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjk
1.6
2,020
BTN
H
300
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629
Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjk
1.6
2,020
BTN
I
401
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629,P22629
Streptavidin,Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjk
1.6
2,020
BTN
J
300
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629,P22629,P22629
Streptavidin,Streptavidin,Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjk
1.6
2,020
BTN
K
401
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629
Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjk
1.6
2,020
BTN
L
300
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629,P22629
Streptavidin,Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vjl
1.3
2,020
BTN
A
400
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P22629
Streptavidin
O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
243.308
-0.5379
81.26
5
16
2
4
0.501852
6vkk
2.1
2,020
RPB
A
1101
ki
=
1.4
nM
-8.853872
BindingDB
Ki=1.4nM,IC50=3.2nM,EC50=4.7nM
P09874,P09874
Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1
C[NH2+]Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
324.379
1.9531
61.5
3
24
3
1
0.677486