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
5ow8
1.9
2,018
AYN
A
206
ic50
=
6.9
uM
-5.161151
MOAD
ic50=6.9uM
O15496
Group 10 secretory phospholipase A2
NC(=O)c1cc2ccccc2n1-c1cccc(C(F)(F)F)c1
304.271
3.7482
48.02
2
22
1
2
0.76988
5ow8
1.9
2,018
AYN
B
206
ic50
=
6.9
uM
-5.161151
MOAD
ic50=6.9uM
O15496
Group 10 secretory phospholipase A2
NC(=O)c1cc2ccccc2n1-c1cccc(C(F)(F)F)c1
304.271
3.7482
48.02
2
22
1
2
0.76988
5owa
1.95
2,018
B0H
A
801
kd
=
3.5
uM
-5.455932
MOAD
Kd=3.5uM
P55201,P55201,P55201
Peregrin,Peregrin,Peregrin
Cc1nc(C)c(C(=O)Nc2nc(C[N@@H+]3C[C@H](C)C[C@H](C)C3)cs2)o1
349.48
2.06104
72.46
4
24
2
5
0.886186
5owa
1.95
2,018
B0H
B
801
kd
=
3.5
uM
-5.455932
MOAD
Kd=3.5uM
P55201,P55201
Peregrin,Peregrin
Cc1nc(C)c(C(=O)Nc2nc(C[N@@H+]3C[C@H](C)C[C@H](C)C3)cs2)o1
349.48
2.06104
72.46
4
24
2
5
0.886186
5owa
1.95
2,018
B0H
C
801
kd
=
3.5
uM
-5.455932
MOAD
Kd=3.5uM
P55201,P55201
Peregrin,Peregrin
Cc1nc(C)c(C(=O)Nc2nc(C[N@@H+]3C[C@H](C)C[C@H](C)C3)cs2)o1
349.48
2.06104
72.46
4
24
2
5
0.886186
5owc
1.75
2,018
AYZ
A
202
ic50
=
0.026
uM
-7.585027
MOAD
ic50=0.026uM
O15496
Group 10 secretory phospholipase A2
NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)[O-])c1
391.325
2.3105
97.38
6
28
1
5
0.697308
5owc
1.75
2,018
AYZ
B
202
ic50
=
0.026
uM
-7.585027
MOAD
ic50=0.026uM
O15496
Group 10 secretory phospholipase A2
NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)[O-])c1
391.325
2.3105
97.38
6
28
1
5
0.697308
5owf
1.91
2,018
GLN
A
320
kd
=
1.59
uM
-5.798603
MOAD
Kd=1.59uM
P02911
Lysine/arginine/ornithine-binding periplasmic protein
NC(=O)CC[C@H]([NH3+])C(=O)[O-]
146.146
-3.3877
110.86
4
10
2
3
0.431057
5owr
2.3
2,017
1N1
A
401
kd
=
1,200
nM
-5.920819
BindingDB
Kd=1200nM
O94804
Serine/threonine-protein kinase 10
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
5owz
1.85
2,018
B0Z
A
903
ki
=
111
uM
-3.954677
MOAD
Ki=111.0uM
P00489
Glycogen phosphorylase, muscle form
OC[C@H]1O[C@@H](c2nnc(-c3ccc(C(F)(F)F)cc3)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
375.303
0.0054
131.72
3
26
5
7
0.510417
5ox0
1.9
2,018
B1H
A
901
ki
=
33.5
uM
-4.474955
MOAD
Ki=33.5uM
P00489
Glycogen phosphorylase, muscle form
O=[N+]([O-])c1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
352.303
-1.1052
174.86
4
25
5
9
0.337427
5ox1
1.85
2,018
B1K
A
901
ki
=
1.95
uM
-5.709965
MOAD
Ki=1.95uM
P00489
Glycogen phosphorylase, muscle form
COc1ccc(-c2nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]2)cc1
337.332
-1.0048
140.95
4
24
5
8
0.478082
5ox3
1.9
2,018
B1N
A
901
ki
=
2.9
uM
-5.537602
MOAD
Ki=2.9uM
P00489
Glycogen phosphorylase, muscle form
OC[C@H]1O[C@@H](c2nc(-c3ccc(O)cc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
323.305
-1.3078
151.95
3
23
6
8
0.407213
5ox4
1.8
2,018
B1W
A
901
ki
=
0.67
uM
-6.173925
MOAD
Ki=0.67uM
P00489
Glycogen phosphorylase, muscle form
Nc1ccc(-c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]2)cc1
322.321
-1.4312
157.74
3
23
6
8
0.375269
5ox5
2.251
2,017
B2E
A
502
ic50
=
2.6
uM
-5.585027
MOAD
ic50=2.6uM
Q9GZT9
Egl nine homolog 1
Cn1c(O)c(C(=O)NCC(=O)[O-])c(=O)n(C)c1=O
256.194
-3.7307
133.46
3
18
2
8
0.570689
5ox6
1.99
2,017
A1Z
A
502
ic50
=
0.029
uM
-7.537602
MOAD
ic50=0.029uM
Q9GZT9
Egl nine homolog 1
O=C([O-])CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O
305.697
0.5873
102.35
4
21
2
5
0.860271
5oxg
2.13
2,017
B4B
A
501
ic50
=
26
nM
-7.585027
BindingDB
IC50=26nM
Q04771,Q04771
Activin receptor type-1,Activin receptor type-1
c1cc(-c2cnn3cc(-c4ccc(N5CC[NH2+]CC5)cc4)cnc23)c2cccnc2c1
407.501
2.9949
62.93
3
31
1
5
0.499475
5oxg
2.13
2,017
B4B
B
501
ic50
=
26
nM
-7.585027
BindingDB
IC50=26nM
Q04771,Q04771,Q04771,Q04771
Activin receptor type-1,Activin receptor type-1,Activin receptor type-1,Activin receptor type-1
c1cc(-c2cnn3cc(-c4ccc(N5CC[NH2+]CC5)cc4)cnc23)c2cccnc2c1
407.501
2.9949
62.93
3
31
1
5
0.499475
5oxg
2.13
2,017
B4B
C
501
ic50
=
26
nM
-7.585027
BindingDB
IC50=26nM
Q04771,Q04771
Activin receptor type-1,Activin receptor type-1
c1cc(-c2cnn3cc(-c4ccc(N5CC[NH2+]CC5)cc4)cnc23)c2cccnc2c1
407.501
2.9949
62.93
3
31
1
5
0.499475
5oxg
2.13
2,017
B4B
D
501
ic50
=
26
nM
-7.585027
BindingDB
IC50=26nM
Q04771,Q04771
Activin receptor type-1,Activin receptor type-1
c1cc(-c2cnn3cc(-c4ccc(N5CC[NH2+]CC5)cc4)cnc23)c2cccnc2c1
407.501
2.9949
62.93
3
31
1
5
0.499475
5p9f
1.71
2,017
2VL
A
701
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM,EC50=380nM
Q06187
Tyrosine-protein kinase BTK
Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CC[N@@H+]3C)cc2)n1
597.765
3.71972
100.77
6
43
3
7
0.314749
5p9g
1.75
2,017
7G6
A
701
ic50
=
13
nM
-7.886057
BindingDB
IC50=13nM
Q06187
Tyrosine-protein kinase BTK
Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O
607.71
3.3385
96.83
7
45
3
8
0.262851
5p9i
1.11
2,017
1E8
A
701
kd
=
1.9
nM
-8.721246
BindingDB
IC50=14nM,Kd=1.9nM,Ki=4.8nM
Q06187
Tyrosine-protein kinase BTK
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
440.507
4.2173
99.16
5
33
1
7
0.466703
5pab
1.99
2,017
7XD
H
301
ki
=
61.5
nM
-7.211125
BindingDB
Ki=61.5nM
P08709,P08709
Coagulation factor VII heavy chain,Coagulation factor VII light chain
O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccccc1
434.499
5.9242
90.04
5
33
4
3
0.27657
5pgu
2.35
2,017
8K4
A
302
ic50
=
1
nM
-9
MOAD
ic50=1.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
COC1CN(C(=O)C[C@]2(c3ccc(F)cc3)[C@@H]3C[C@H]4C[C@H](C[C@@H]2C4)C3)C1
357.469
3.7669
29.54
4
26
0
2
0.820965
5pgu
2.35
2,017
8K4
B
302
ic50
=
1
nM
-9
MOAD
ic50=1.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
COC1CN(C(=O)C[C@]2(c3ccc(F)cc3)[C@@H]3C[C@H]4C[C@H](C[C@@H]2C4)C3)C1
357.469
3.7669
29.54
4
26
0
2
0.820965
5pgu
2.35
2,017
8K4
D
302
ic50
=
1
nM
-9
MOAD
ic50=1.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
COC1CN(C(=O)C[C@]2(c3ccc(F)cc3)[C@@H]3C[C@H]4C[C@H](C[C@@H]2C4)C3)C1
357.469
3.7669
29.54
4
26
0
2
0.820965
5pgu
2.35
2,017
8K4
E
302
ic50
=
1
nM
-9
MOAD
ic50=1.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
COC1CN(C(=O)C[C@]2(c3ccc(F)cc3)[C@@H]3C[C@H]4C[C@H](C[C@@H]2C4)C3)C1
357.469
3.7669
29.54
4
26
0
2
0.820965
5pgv
2.35
2,017
8K7
A
302
ic50
=
2
nM
-8.69897
MOAD
ic50=2.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
CO[C@]12C[C@@H]3C[C@H](C1)[C@@](CC(=O)N1CC(O)C1)(c1ccc(F)cc1)[C@@H](C3)C2
373.468
2.8818
49.77
4
27
1
3
0.882963
5pgv
2.35
2,017
8K7
B
302
ic50
=
2
nM
-8.69897
MOAD
ic50=2.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
CO[C@]12C[C@@H]3C[C@H](C1)[C@@](CC(=O)N1CC(O)C1)(c1ccc(F)cc1)[C@@H](C3)C2
373.468
2.8818
49.77
4
27
1
3
0.882963
5pgv
2.35
2,017
8K7
D
302
ic50
=
2
nM
-8.69897
MOAD
ic50=2.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
CO[C@]12C[C@@H]3C[C@H](C1)[C@@](CC(=O)N1CC(O)C1)(c1ccc(F)cc1)[C@@H](C3)C2
373.468
2.8818
49.77
4
27
1
3
0.882963
5pgv
2.35
2,017
8K7
E
302
ic50
=
2
nM
-8.69897
MOAD
ic50=2.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
CO[C@]12C[C@@H]3C[C@H](C1)[C@@](CC(=O)N1CC(O)C1)(c1ccc(F)cc1)[C@@H](C3)C2
373.468
2.8818
49.77
4
27
1
3
0.882963
5pgw
2.37
2,017
8KA
A
302
ic50
=
0.7
nM
-9.154902
MOAD
ic50=0.7nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@H]3O)N1CC(O)C1
435.539
3.7506
60.77
4
32
2
3
0.769072
5pgw
2.37
2,017
8KA
B
302
ic50
=
0.7
nM
-9.154902
MOAD
ic50=0.7nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@H]3O)N1CC(O)C1
435.539
3.7506
60.77
4
32
2
3
0.769072
5pgw
2.37
2,017
8KA
D
302
ic50
=
0.7
nM
-9.154902
MOAD
ic50=0.7nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@H]3O)N1CC(O)C1
435.539
3.7506
60.77
4
32
2
3
0.769072
5pgw
2.37
2,017
8KA
E
302
ic50
=
0.7
nM
-9.154902
MOAD
ic50=0.7nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@H]3O)N1CC(O)C1
435.539
3.7506
60.77
4
32
2
3
0.769072
5pgx
2.5
2,017
8KD
A
302
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(Cc2ccccc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@@H]3O)N1CC(O)C1
355.478
2.2356
60.77
4
26
2
3
0.870727
5pgx
2.5
2,017
8KD
B
302
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(Cc2ccccc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@@H]3O)N1CC(O)C1
355.478
2.2356
60.77
4
26
2
3
0.870727
5pgx
2.5
2,017
8KD
D
302
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(Cc2ccccc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@@H]3O)N1CC(O)C1
355.478
2.2356
60.77
4
26
2
3
0.870727
5pgx
2.5
2,017
8KD
E
302
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(Cc2ccccc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@@H]3O)N1CC(O)C1
355.478
2.2356
60.77
4
26
2
3
0.870727
5pgy
2.07
2,017
8KG
A
302
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(c2ccccc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@@H]3O)N1CC(O)C1
341.451
1.9445
60.77
3
25
2
3
0.883286
5pgy
2.07
2,017
8KG
B
302
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(c2ccccc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@@H]3O)N1CC(O)C1
341.451
1.9445
60.77
3
25
2
3
0.883286
5pgy
2.07
2,017
8KG
D
302
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(c2ccccc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@@H]3O)N1CC(O)C1
341.451
1.9445
60.77
3
25
2
3
0.883286
5pgy
2.07
2,017
8KG
E
302
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(c2ccccc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@@H]3O)N1CC(O)C1
341.451
1.9445
60.77
3
25
2
3
0.883286
5pgz
2.9
2,017
8KG
A
302
ic50
=
68
nM
-7.167491
BindingDB
IC50=68nM
P50172,P50172
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(c2ccccc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@@H]3O)N1CC(O)C1
341.451
1.9445
60.77
3
25
2
3
0.883286
5pgz
2.9
2,017
8KG
B
302
ic50
=
68
nM
-7.167491
BindingDB
IC50=68nM
P50172,P50172
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
O=C(C[C@]1(c2ccccc2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@@H]3O)N1CC(O)C1
341.451
1.9445
60.77
3
25
2
3
0.883286
5pzr
1.9
2,019
93S
A
401
ic50
=
125
nM
-6.90309
BindingDB
IC50=125nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(NCCCOCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
567.473
2.4662
159.77
12
35
4
7
0.286812
5pzr
1.9
2,019
93S
B
401
ic50
=
125
nM
-6.90309
BindingDB
IC50=125nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(NCCCOCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
567.473
2.4662
159.77
12
35
4
7
0.286812
5pzs
2.368
2,019
93Y
A
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(NCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
551.474
3.2298
150.54
11
34
4
6
0.315095
5pzs
2.368
2,019
93Y
B
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(NCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
551.474
3.2298
150.54
11
34
4
6
0.315095
5pzt
2.8
2,019
947
A
401
ic50
=
150
nM
-6.823909
BindingDB
IC50=150nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1
466.382
4.6454
88.16
5
27
2
5
0.573403
5pzt
2.8
2,019
947
B
401
ic50
=
150
nM
-6.823909
BindingDB
IC50=150nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1
466.382
4.6454
88.16
5
27
2
5
0.573403
5pzt
2.8
2,019
947
C
401
ic50
=
150
nM
-6.823909
BindingDB
IC50=150nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1
466.382
4.6454
88.16
5
27
2
5
0.573403
5pzt
2.8
2,019
947
D
401
ic50
=
150
nM
-6.823909
BindingDB
IC50=150nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1
466.382
4.6454
88.16
5
27
2
5
0.573403
5pzt
2.8
2,019
947
E
401
ic50
=
150
nM
-6.823909
BindingDB
IC50=150nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1
466.382
4.6454
88.16
5
27
2
5
0.573403
5pzt
2.8
2,019
947
F
401
ic50
=
150
nM
-6.823909
BindingDB
IC50=150nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1
466.382
4.6454
88.16
5
27
2
5
0.573403
5pzt
2.8
2,019
947
G
401
ic50
=
150
nM
-6.823909
BindingDB
IC50=150nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1
466.382
4.6454
88.16
5
27
2
5
0.573403
5pzt
2.8
2,019
947
H
401
ic50
=
150
nM
-6.823909
BindingDB
IC50=150nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CCc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccccc1
466.382
4.6454
88.16
5
27
2
5
0.573403
5pzu
1.901
2,019
94D
A
401
ic50
=
10
nM
-8
BindingDB
IC50=10nM,EC50=16nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CC(C)Cc1sc(N)nc1-c1ccc(P(=O)([O-])[O-])o1
300.276
0.7228
115.24
4
19
1
7
0.831852
5pzu
1.901
2,019
94D
B
401
ic50
=
10
nM
-8
BindingDB
IC50=10nM,EC50=16nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CC(C)Cc1sc(N)nc1-c1ccc(P(=O)([O-])[O-])o1
300.276
0.7228
115.24
4
19
1
7
0.831852
5pzu
1.901
2,019
94D
C
401
ic50
=
10
nM
-8
BindingDB
IC50=10nM,EC50=16nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CC(C)Cc1sc(N)nc1-c1ccc(P(=O)([O-])[O-])o1
300.276
0.7228
115.24
4
19
1
7
0.831852
5pzu
1.901
2,019
94D
D
401
ic50
=
10
nM
-8
BindingDB
IC50=10nM,EC50=16nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
CC(C)Cc1sc(N)nc1-c1ccc(P(=O)([O-])[O-])o1
300.276
0.7228
115.24
4
19
1
7
0.831852
5pzw
2.0
2,019
94J
A
401
ic50
=
50
nM
-7.30103
BindingDB
IC50=50nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(NCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
537.447
2.8397
150.54
10
33
4
6
0.34248
5pzw
2.0
2,019
94J
B
401
ic50
=
50
nM
-7.30103
BindingDB
IC50=50nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(NCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
537.447
2.8397
150.54
10
33
4
6
0.34248
5q04
2.502
2,019
95P
A
401
ic50
=
80
nM
-7.09691
BindingDB
IC50=80nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1
481.6
3.8934
88.16
3
20
2
6
0.696247
5q04
2.502
2,019
95P
B
401
ic50
=
80
nM
-7.09691
BindingDB
IC50=80nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1
481.6
3.8934
88.16
3
20
2
6
0.696247
5q04
2.502
2,019
95P
C
401
ic50
=
80
nM
-7.09691
BindingDB
IC50=80nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1
481.6
3.8934
88.16
3
20
2
6
0.696247
5q04
2.502
2,019
95P
D
401
ic50
=
80
nM
-7.09691
BindingDB
IC50=80nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1
481.6
3.8934
88.16
3
20
2
6
0.696247
5q04
2.502
2,019
95P
E
401
ic50
=
80
nM
-7.09691
BindingDB
IC50=80nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1
481.6
3.8934
88.16
3
20
2
6
0.696247
5q04
2.502
2,019
95P
F
401
ic50
=
80
nM
-7.09691
BindingDB
IC50=80nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1
481.6
3.8934
88.16
3
20
2
6
0.696247
5q04
2.502
2,019
95P
G
401
ic50
=
80
nM
-7.09691
BindingDB
IC50=80nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1
481.6
3.8934
88.16
3
20
2
6
0.696247
5q04
2.502
2,019
95P
H
401
ic50
=
80
nM
-7.09691
BindingDB
IC50=80nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc(Br)c(Cl)s1
481.6
3.8934
88.16
3
20
2
6
0.696247
5q05
2.2
2,019
95S
A
401
ic50
=
60
nM
-7.221849
BindingDB
IC50=60nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
440.366
2.97482
97.39
6
23
2
7
0.720061
5q05
2.2
2,019
95S
B
401
ic50
=
60
nM
-7.221849
BindingDB
IC50=60nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
440.366
2.97482
97.39
6
23
2
7
0.720061
5q05
2.2
2,019
95S
C
401
ic50
=
60
nM
-7.221849
BindingDB
IC50=60nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
440.366
2.97482
97.39
6
23
2
7
0.720061
5q05
2.2
2,019
95S
D
401
ic50
=
60
nM
-7.221849
BindingDB
IC50=60nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
440.366
2.97482
97.39
6
23
2
7
0.720061
5q05
2.2
2,019
95S
E
401
ic50
=
60
nM
-7.221849
BindingDB
IC50=60nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
440.366
2.97482
97.39
6
23
2
7
0.720061
5q05
2.2
2,019
95S
F
401
ic50
=
60
nM
-7.221849
BindingDB
IC50=60nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
440.366
2.97482
97.39
6
23
2
7
0.720061
5q05
2.2
2,019
95S
G
401
ic50
=
60
nM
-7.221849
BindingDB
IC50=60nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
440.366
2.97482
97.39
6
23
2
7
0.720061
5q05
2.2
2,019
95S
H
401
ic50
=
60
nM
-7.221849
BindingDB
IC50=60nM
P09467,P09467
Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1
COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
440.366
2.97482
97.39
6
23
2
7
0.720061
5q0d
2.12
2,017
9EY
A
301
ki
=
1
nM
-9
MOAD
Ki=1.0nM
P03951
Coagulation factor XI
COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
576.017
4.2673
168.81
5
41
4
9
0.255698
5q0e
2.12
2,017
9FD
A
301
ki
=
0.69
nM
-9.161151
MOAD
Ki=0.69nM
P03951
Coagulation factor XI
COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
604.071
4.9034
168.81
5
43
4
9
0.233374
5q0f
2.12
2,017
9FA
A
301
ki
=
0.13
nM
-9.886057
MOAD
Ki=0.13nM
P03951,P03951
Coagulation factor XI,MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG
COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
602.055
4.6794
168.81
5
43
4
9
0.188724
5q0g
2.6
2,017
9F7
A
301
ki
=
0.18
nM
-9.744727
BindingDB
Ki=0.180000nM
P03951
Coagulation factor XI
CC[C@@H]1CCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2NC1=O
604.071
4.9034
168.81
6
43
4
9
0.225468
5q0h
2.5
2,017
9F1
A
301
ki
=
12
nM
-7.920819
MOAD
Ki=12.0nM
P03951
Coagulation factor XI
COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1
557.985
5.89072
125.21
3
39
4
5
0.298774
5q0i
1.7
2,017
0X0
A
501
ic50
=
56,100
nM
-4.251037
BindingDB
IC50=56100nM
Q96RI1
Bile acid receptor
COc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC
462.612
4.00432
84.94
10
32
1
5
0.576797
5q0j
2.0
2,017
9KV
A
501
ic50
=
239
nM
-6.621602
BindingDB
IC50=239nM
Q96RI1,Q96RI1
Bile acid receptor,Bile acid receptor
O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-c3ccccc3)s2)nc2ccccc21
497.708
8.0021
46.92
6
36
1
4
0.293253
5q0j
2.0
2,017
9KV
C
501
ic50
=
239
nM
-6.621602
BindingDB
IC50=239nM
Q96RI1,Q96RI1
Bile acid receptor,Bile acid receptor
O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-c3ccccc3)s2)nc2ccccc21
497.708
8.0021
46.92
6
36
1
4
0.293253
5q0m
2.2
2,017
9L1
A
501
ic50
=
7.9
nM
-8.102373
BindingDB
IC50=7.900000nM
Q96RI1
Bile acid receptor
C[C@H](CCC(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
537.697
3.7882
129.59
7
39
2
6
0.544417
5q0n
2.4
2,017
9L4
A
501
ic50
=
9
nM
-8.045757
BindingDB
EC50=300nM,IC50=9nM
Q96RI1,Q96RI1
Bile acid receptor,Bile acid receptor
O=C([O-])c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1
557.404
6.4119
87.05
6
38
1
5
0.296891
5q0n
2.4
2,017
9L4
C
501
ic50
=
9
nM
-8.045757
BindingDB
EC50=300nM,IC50=9nM
Q96RI1,Q96RI1
Bile acid receptor,Bile acid receptor
O=C([O-])c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1
557.404
6.4119
87.05
6
38
1
5
0.296891
5q0o
1.9
2,017
9L7
A
502
ic50
=
24.4
nM
-7.61261
BindingDB
IC50=24.400000nM
Q96RI1
Bile acid receptor
O=C(c1ccccc1)c1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)cc1
519.689
7.5046
63.99
7
39
1
4
0.257109
5q0o
1.9
2,017
9L7
C
501
ic50
=
24.4
nM
-7.61261
BindingDB
IC50=24.400000nM
Q96RI1
Bile acid receptor
O=C(c1ccccc1)c1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)cc1
519.689
7.5046
63.99
7
39
1
4
0.257109
5q0p
1.8
2,017
9LA
A
501
ic50
=
39
nM
-7.408935
BindingDB
IC50=39nM
Q96RI1
Bile acid receptor
O=C([O-])c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
509.96
6.1988
67.18
7
36
0
5
0.297359
5q0p
1.8
2,017
9LA
C
501
ic50
=
39
nM
-7.408935
BindingDB
IC50=39nM
Q96RI1
Bile acid receptor
O=C([O-])c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
509.96
6.1988
67.18
7
36
0
5
0.297359
5q0q
2.6
2,017
9LD
A
501
ic50
=
785
nM
-6.10513
BindingDB
IC50=785nM
Q96RI1
Bile acid receptor
CCOC(=O)c1ccc(NC(=O)c2c3c(nn2-c2ccccc2)CCN(S(=O)(=O)c2cccs2)C3)cc1
536.635
4.1098
110.6
7
37
1
8
0.356102
5q0q
2.6
2,017
9LD
C
501
ic50
=
785
nM
-6.10513
BindingDB
IC50=785nM
Q96RI1
Bile acid receptor
CCOC(=O)c1ccc(NC(=O)c2c3c(nn2-c2ccccc2)CCN(S(=O)(=O)c2cccs2)C3)cc1
536.635
4.1098
110.6
7
37
1
8
0.356102
5q0r
1.91
2,017
9LG
A
501
ic50
=
27,100
nM
-4.567031
BindingDB
IC50=27100nM
Q96RI1
Bile acid receptor
O=C(NCc1ccccc1)c1cc2c(n1Cc1ccccc1)CN(S(=O)(=O)c1ccccc1F)CC2
503.599
4.3525
71.41
7
36
1
4
0.40764
5q0s
2.5
2,017
9LJ
A
501
ic50
=
62
nM
-7.207608
BindingDB
IC50=62nM
Q96RI1
Bile acid receptor
N#Cc1ccccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
504.968
7.26668
70.71
5
36
1
4
0.31052
5q0s
2.5
2,017
9LJ
C
501
ic50
=
62
nM
-7.207608
BindingDB
IC50=62nM
Q96RI1
Bile acid receptor
N#Cc1ccccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
504.968
7.26668
70.71
5
36
1
4
0.31052