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
6w0n
2.41
2,020
RYS
A
301
ic50
=
0.41
uM
-6.387216
MOAD
ic50=0.41uM
P50053,P50053
Ketohexokinase,Ketohexokinase
C[C@]1(O)CCN(c2nc(N3C[C@@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1
372.347
0.47498
103.85
2
26
3
7
0.69351
6w0n
2.41
2,020
RYS
B
301
ic50
=
0.41
uM
-6.387216
MOAD
ic50=0.41uM
P50053
Ketohexokinase
C[C@]1(O)CCN(c2nc(N3C[C@@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1
372.347
0.47498
103.85
2
26
3
7
0.69351
6w0x
2.38
2,020
S6J
A
301
ic50
=
0.14
uM
-6.853872
MOAD
ic50=0.14uM
P50053,P50053
Ketohexokinase,Ketohexokinase
C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CO)[C@@H]3C2)cc(C(F)(F)F)c1C#N
368.359
1.21598
83.62
3
26
2
6
0.834717
6w0x
2.38
2,020
S6J
B
301
ic50
=
0.14
uM
-6.853872
MOAD
ic50=0.14uM
P50053
Ketohexokinase
C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CO)[C@@H]3C2)cc(C(F)(F)F)c1C#N
368.359
1.21598
83.62
3
26
2
6
0.834717
6w0z
2.3
2,020
S6D
A
301
ic50
=
0.01
uM
-8
MOAD
ic50=0.01uM
P50053,P50053
Ketohexokinase,Ketohexokinase
C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)[O-])[C@@H]3C2)cc(C(F)(F)F)n1
355.34
0.9162
72.39
4
25
0
6
0.799716
6w0z
2.3
2,020
S6D
B
301
ic50
=
0.01
uM
-8
MOAD
ic50=0.01uM
P50053
Ketohexokinase
C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)[O-])[C@@H]3C2)cc(C(F)(F)F)n1
355.34
0.9162
72.39
4
25
0
6
0.799716
6w1i
1.8
2,020
G4P
A
203
kd
=
0.95
uM
-6.022276
MOAD
Kd=0.95uM
P42085,P42085,P42085
Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1
597.112
-6.0107
362.61
10
36
3
21
0.214438
6w1i
1.8
2,020
G4P
B
203
kd
=
0.95
uM
-6.022276
MOAD
Kd=0.95uM
P42085,P42085,P42085
Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1
597.112
-6.0107
362.61
10
36
3
21
0.214438
6w1i
1.8
2,020
G4P
C
203
kd
=
0.95
uM
-6.022276
MOAD
Kd=0.95uM
P42085,P42085
Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1
597.112
-6.0107
362.61
10
36
3
21
0.214438
6w1i
1.8
2,020
G4P
D
203
kd
=
0.95
uM
-6.022276
MOAD
Kd=0.95uM
P42085,P42085
Xanthine phosphoribosyltransferase,Xanthine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1
597.112
-6.0107
362.61
10
36
3
21
0.214438
6w1m
NMR
2,021
S87
A
508
ki
=
12
nM
-7.920819
BindingDB
Ki=12nM
P23979,P23979
5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A
Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O
293.37
3.12852
39.82
2
22
0
4
0.728009
6w1m
NMR
2,021
S87
B
508
ki
=
12
nM
-7.920819
BindingDB
Ki=12nM
P23979,P23979
5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A
Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O
293.37
3.12852
39.82
2
22
0
4
0.728009
6w1m
NMR
2,021
S87
C
508
ki
=
12
nM
-7.920819
BindingDB
Ki=12nM
P23979,P23979
5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A
Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O
293.37
3.12852
39.82
2
22
0
4
0.728009
6w1m
NMR
2,021
S87
D
508
ki
=
12
nM
-7.920819
BindingDB
Ki=12nM
P23979,P23979
5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A
Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O
293.37
3.12852
39.82
2
22
0
4
0.728009
6w1m
NMR
2,021
S87
E
508
ki
=
12
nM
-7.920819
BindingDB
Ki=12nM
P23979,P23979
5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A
Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O
293.37
3.12852
39.82
2
22
0
4
0.728009
6w2j
2.62
2,021
374
A
1601
ic50
=
6,300
nM
-5.200659
BindingDB
IC50=6300nM
P31327
Carbamoyl-phosphate synthase [ammonia], mitochondrial
COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(OC)cc3F)[C@H](C)C2)c(F)c1
418.44
3.3572
59.08
4
30
0
4
0.764194
6w2j
2.62
2,021
374
B
1601
ic50
=
6,300
nM
-5.200659
BindingDB
IC50=6300nM
P31327
Carbamoyl-phosphate synthase [ammonia], mitochondrial
COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(OC)cc3F)[C@H](C)C2)c(F)c1
418.44
3.3572
59.08
4
30
0
4
0.764194
6w35
1.98
2,020
SKV
A
909
ki
=
12
nM
-7.920819
MOAD
Ki=12.0nM
K7CID1
Ectonucleotide pyrophosphatase/phosphodiesterase 2
CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2n[nH]cc2c1
588.562
3.935
118.71
5
42
2
5
0.346006
6w3o
1.42
2,020
SKG
A
301
kd
=
324
uM
-3.489455
MOAD
Kd=324.0uM
Q0P864
Methyl-accepting chemotaxis protein
CC(C)[C@H](C)[C@H]([NH3+])C(=O)[O-]
145.202
-1.3611
67.77
3
10
1
2
0.532595
6w3o
1.42
2,020
SKG
B
301
kd
=
324
uM
-3.489455
MOAD
Kd=324.0uM
Q0P864
Methyl-accepting chemotaxis protein
CC(C)[C@H](C)[C@H]([NH3+])C(=O)[O-]
145.202
-1.3611
67.77
3
10
1
2
0.532595
6w3p
1.383
2,020
SKJ
A
301
kd
=
294
uM
-3.531653
MOAD
Kd=294.0uM
Q0P864
Methyl-accepting chemotaxis protein
CCC[C@@H](C)[C@H]([NH3+])C(=O)[O-]
145.202
-1.217
67.77
4
10
1
2
0.538646
6w3p
1.383
2,020
SKJ
B
301
kd
=
294
uM
-3.531653
MOAD
Kd=294.0uM
Q0P864
Methyl-accepting chemotaxis protein
CCC[C@@H](C)[C@H]([NH3+])C(=O)[O-]
145.202
-1.217
67.77
4
10
1
2
0.538646
6w3r
1.38
2,020
I2M
A
301
kd
=
484
uM
-3.315155
MOAD
Kd=484.0uM
Q0P864
Methyl-accepting chemotaxis protein
CCC(C)(C)[C@H]([NH3+])C(=O)[O-]
145.202
-1.217
67.77
3
10
1
2
0.540744
6w3r
1.38
2,020
I2M
B
301
kd
=
484
uM
-3.315155
MOAD
Kd=484.0uM
Q0P864
Methyl-accepting chemotaxis protein
CCC(C)(C)[C@H]([NH3+])C(=O)[O-]
145.202
-1.217
67.77
3
10
1
2
0.540744
6w3t
2.1
2,020
NVA
A
301
kd
=
168
uM
-3.774691
MOAD
Kd=168.0uM
Q0P864
Methyl-accepting chemotaxis protein
CCC[C@H]([NH3+])C(=O)[O-]
117.148
-1.8531
67.77
3
8
1
2
0.471055
6w3t
2.1
2,020
NVA
B
301
kd
=
168
uM
-3.774691
MOAD
Kd=168.0uM
Q0P864
Methyl-accepting chemotaxis protein
CCC[C@H]([NH3+])C(=O)[O-]
117.148
-1.8531
67.77
3
8
1
2
0.471055
6w4g
1.95
2,020
SL4
A
601
ic50
=
11.1
uM
-4.954677
MOAD
ic50=11.1uM
P26663
NS5B
CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccc(F)c(C#N)c1
453.495
3.45798
110.83
3
32
1
5
0.765197
6w4g
1.95
2,020
SL4
B
601
ic50
=
11.1
uM
-4.954677
MOAD
ic50=11.1uM
P26663
NS5B
CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccc(F)c(C#N)c1
453.495
3.45798
110.83
3
32
1
5
0.765197
6w4k
2.93
2,020
V0Y
A
901
ic50
<=
100
nM
-7
BindingDB
IC50=<100nM
O60341
Lysine-specific histone demethylase 1A
COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC([NH3+])CC3)n(C)c2=O)cc1F
452.485
2.48348
98.79
4
33
1
6
0.655863
6w4z
1.59
2,020
SZS
A
201
kd
=
9.17
uM
-5.037631
MOAD
Kd=9.17uM
O00214
Galectin-8
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)CC(=O)OCc2ccccc2)[C@H]1O
370.354
-0.8829
131.75
7
26
3
9
0.413252
6w4z
1.59
2,020
SZS
B
201
kd
=
9.17
uM
-5.037631
MOAD
Kd=9.17uM
O00214
Galectin-8
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)CC(=O)OCc2ccccc2)[C@H]1O
370.354
-0.8829
131.75
7
26
3
9
0.413252
6w50
1.95
2,020
SWP
A
301
ki
=
0.3
nM
-9.522879
MOAD
Ki=0.3nM
P03951
Coagulation factor XI
COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
595.046
6.974
100.63
3
42
2
5
0.318874
6w58
2.395
2,020
SWS
A
202
ic50
=
3.9
nM
-8.408935
MOAD
ic50=3.9nM
O60760,O60760
Hematopoietic prostaglandin D synthase,Hematopoietic prostaglandin D synthase
CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(N4CCC4)ncc3c2)CC1
368.481
2.8994
78.35
4
27
2
5
0.867545
6w58
2.395
2,020
SWS
B
201
ic50
=
3.9
nM
-8.408935
MOAD
ic50=3.9nM
O60760,O60760
Hematopoietic prostaglandin D synthase,Hematopoietic prostaglandin D synthase
CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(N4CCC4)ncc3c2)CC1
368.481
2.8994
78.35
4
27
2
5
0.867545
6w79
1.46
2,020
X77
A
402
ic50
=
2,300
nM
-5.638272
BindingDB
IC50=2300nM
P0C6X7
Main protease
CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1
459.594
4.9392
90.98
6
34
2
4
0.54625
6w7f
2.2
2,020
Q3D
A
501
ic50
=
0.2
nM
-9.69897
MOAD
ic50=0.2nM
O75530
Polycomb protein EED
CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CC4)nc3)c12
479.537
3.7583
98.48
6
34
1
8
0.44962
6w7g
1.85
2,020
Q3A
A
501
ic50
=
0.5
nM
-9.30103
MOAD
ic50=0.5nM
O75530
Polycomb protein EED
Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)c(C)n1
467.526
3.49774
98.48
5
33
1
8
0.479665
6w7v
1.7
2,020
LAB
A
403
ic50
=
8,470
nM
-5.072117
BindingDB
IC50=8470nM
P68135
Actin, alpha skeletal muscle
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
395.521
3.3034
84.86
1
27
2
6
0.523415
6w8h
1.97
2,020
TJG
A
203
ic50
=
9.4
nM
-8.026872
MOAD
ic50=9.4nM
O60760,O60760
Hematopoietic prostaglandin D synthase,Hematopoietic prostaglandin D synthase
CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)CC1
353.466
3.5667
75.11
4
26
2
4
0.881063
6w8h
1.97
2,020
TJG
C
202
ic50
=
9.4
nM
-8.026872
MOAD
ic50=9.4nM
O60760,O60760
Hematopoietic prostaglandin D synthase,Hematopoietic prostaglandin D synthase
CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)CC1
353.466
3.5667
75.11
4
26
2
4
0.881063
6w8l
2.11
2,020
R4S
A
1201
ic50
=
774
nM
-6.111259
MOAD
ic50=774.0nM
P23458
Tyrosine-protein kinase JAK1
O=C(N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
387.419
0.653
108.2
7
28
3
8
0.640225
6wbq
2.0
2,020
N9W
A
701
ic50
=
12
nM
-7.920819
MOAD
ic50=12.0nM
F1QCV2
Polyamine deacetylase HDAC10
C[N@@H+]1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
336.415
1.3794
58.7
3
25
3
3
0.499887
6wco
1.48
2,020
X47
A
403
ic50
=
1,700
nM
-5.769551
BindingDB
IC50=1700nM
P0C6X7
Main protease
CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1
445.567
4.5491
90.98
6
33
2
4
0.582361
6wdv
2.4
2,020
TWM
A
701
ic50
=
5
nM
-8.30103
MOAD
ic50=5.0nM
F1QCV2
Polyamine deacetylase HDAC10
C[NH+](C)Cc1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
324.404
1.4531
58.7
5
24
3
3
0.491429
6wdw
2.2
2,020
TWV
A
701
ic50
=
20
nM
-7.69897
MOAD
ic50=20.0nM
F1QCV2
Polyamine deacetylase HDAC10
C[NH+](C)CCc1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
338.431
1.4956
58.7
6
25
3
3
0.471152
6we2
2.66
2,021
XBA
A
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5
Isoform 1 of Protein mono-ADP-ribosyltransferase PARP14,Isoform 1 of Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(OCC3CC3)cc(F)c12
378.469
3.3877
75.21
6
26
2
5
0.805909
6we2
2.66
2,021
XBA
B
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5
Isoform 1 of Protein mono-ADP-ribosyltransferase PARP14,Isoform 1 of Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(OCC3CC3)cc(F)c12
378.469
3.3877
75.21
6
26
2
5
0.805909
6we3
1.95
2,021
TZ7
A
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
Cc1cccc2c(=O)[nH]c(CS[C@H]3CC[C@H](O)CC3)nc12
304.415
2.76822
65.98
3
21
2
4
0.914847
6we3
1.95
2,021
TZ7
B
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
Cc1cccc2c(=O)[nH]c(CS[C@H]3CC[C@H](O)CC3)nc12
304.415
2.76822
65.98
3
21
2
4
0.914847
6wfg
2.16
2,020
U3V
A
202
ic50
=
2,700
nM
-5.568636
MOAD
ic50=2700.0nM
Q9GZZ1
N-alpha-acetyltransferase 50
CNC(=O)[C@H](CC1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1)NC(=O)[C@@H]1CCCC(=O)N1
474.606
0.8594
125.43
6
34
3
6
0.563916
6wfg
2.16
2,020
U3V
C
202
ic50
=
2,700
nM
-5.568636
MOAD
ic50=2700.0nM
Q9GZZ1
N-alpha-acetyltransferase 50
CNC(=O)[C@H](CC1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1)NC(=O)[C@@H]1CCCC(=O)N1
474.606
0.8594
125.43
6
34
3
6
0.563916
6wfg
2.16
2,020
U3V
E
202
ic50
=
2,700
nM
-5.568636
MOAD
ic50=2700.0nM
Q9GZZ1
N-alpha-acetyltransferase 50
CNC(=O)[C@H](CC1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1)NC(=O)[C@@H]1CCCC(=O)N1
474.606
0.8594
125.43
6
34
3
6
0.563916
6wfk
1.87
2,020
U2J
A
202
kd
=
32
nM
-7.49485
MOAD
Kd=32.0nM
Q9GZZ1
N-alpha-acetyltransferase 50
CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nnn[nH]3)cc2)n1
552.577
-0.3049
195.27
6
39
4
10
0.317217
6wfk
1.87
2,020
U2J
B
202
kd
=
32
nM
-7.49485
MOAD
Kd=32.0nM
Q9GZZ1
N-alpha-acetyltransferase 50
CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nnn[nH]3)cc2)n1
552.577
-0.3049
195.27
6
39
4
10
0.317217
6wfk
1.87
2,020
U2J
C
202
kd
=
32
nM
-7.49485
MOAD
Kd=32.0nM
Q9GZZ1
N-alpha-acetyltransferase 50
CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nnn[nH]3)cc2)n1
552.577
-0.3049
195.27
6
39
4
10
0.317217
6wfn
1.07
2,020
U2J
A
202
kd
=
27
nM
-7.568636
MOAD
Kd=27.0nM
Q9GZZ1
N-alpha-acetyltransferase 50
CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nnn[nH]3)cc2)n1
552.577
-0.3049
195.27
6
39
4
10
0.317217
6wfo
1.85
2,020
U3Y
A
202
kd
=
470
nM
-6.327902
MOAD
Kd=470.0nM
Q9GZZ1
N-alpha-acetyltransferase 50
CNC(=O)c1csc([C@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nnn[nH]3)cc2)n1
552.577
-0.3049
195.27
6
39
4
10
0.317217
6wfo
1.85
2,020
U3Y
B
202
kd
=
470
nM
-6.327902
MOAD
Kd=470.0nM
Q9GZZ1
N-alpha-acetyltransferase 50
CNC(=O)c1csc([C@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nnn[nH]3)cc2)n1
552.577
-0.3049
195.27
6
39
4
10
0.317217
6wfo
1.85
2,020
U3Y
C
202
kd
=
470
nM
-6.327902
MOAD
Kd=470.0nM
Q9GZZ1
N-alpha-acetyltransferase 50
CNC(=O)c1csc([C@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nnn[nH]3)cc2)n1
552.577
-0.3049
195.27
6
39
4
10
0.317217
6wgx
1.53
2,020
U0D
A
202
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
O60885
Bromodomain-containing protein 4
Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3[C@H]3CC[N@H+](CC[NH+](C)C)CC3)n2)c1
565.688
3.75064
64.51
8
41
3
5
0.304704
6wgx
1.53
2,020
U0D
B
202
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
O60885
Bromodomain-containing protein 4
Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3[C@H]3CC[N@H+](CC[NH+](C)C)CC3)n2)c1
565.688
3.75064
64.51
8
41
3
5
0.304704
6whd
1.99
2,020
KFS
A
201
kd
=
490
uM
-3.309804
MOAD
Kd=490.0uM
P0AEG4,P0AEG4
Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA
Cc1cc(Oc2ccc(CC(=O)[O-])cc2)ccc1C#N
266.276
1.9514
73.15
4
20
0
4
0.847393
6whd
1.99
2,020
KFS
B
201
kd
=
490
uM
-3.309804
MOAD
Kd=490.0uM
P0AEG4,P0AEG4
Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA
Cc1cc(Oc2ccc(CC(=O)[O-])cc2)ccc1C#N
266.276
1.9514
73.15
4
20
0
4
0.847393
6whu
NMR
2,020
QGM
A
1001
ki
=
6.3
nM
-8.200659
BindingDB
Ki=6.3nM
P35439,Q00960
Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 2B
O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)[O-])Nc2cc(Cl)cc(Cl)c21
379.223
2.7903
93.29
3
25
3
4
0.764716
6whu
NMR
2,020
QGM
C
1001
ki
=
6.3
nM
-8.200659
BindingDB
Ki=6.3nM
P35439,Q00960
Glutamate receptor ionotropic, NMDA 1,Glutamate receptor ionotropic, NMDA 2B
O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)[O-])Nc2cc(Cl)cc(Cl)c21
379.223
2.7903
93.29
3
25
3
4
0.764716
6wiw
2.3
2,020
I14
A
601
ki
=
7.7
nM
-8.113509
MOAD
Ki=7.7nM
P00523
Proto-oncogene tyrosine-protein kinase Src
COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C)c2c(N)ncnc21
363.421
2.32652
95.06
4
27
2
6
0.693855
6wiw
2.3
2,020
I14
B
601
ki
=
7.7
nM
-8.113509
MOAD
Ki=7.7nM
P00523
Proto-oncogene tyrosine-protein kinase Src
COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C)c2c(N)ncnc21
363.421
2.32652
95.06
4
27
2
6
0.693855
6wjy
1.91
2,020
U41
A
501
ic50
=
3.1
nM
-8.508638
MOAD
ic50=3.1nM
P14902,P14902
Indoleamine 2,3-dioxygenase 1,Indoleamine 2,3-dioxygenase 1
C[C@H](C(=O)Nc1ccc(F)cc1)[C@]12C[C@](NC(=O)c3cccc(Cl)c3)(C1)C2
386.854
4.4064
58.2
5
27
2
2
0.799376
6wjy
1.91
2,020
U41
B
501
ic50
=
3.1
nM
-8.508638
MOAD
ic50=3.1nM
P14902,P14902
Indoleamine 2,3-dioxygenase 1,Indoleamine 2,3-dioxygenase 1
C[C@H](C(=O)Nc1ccc(F)cc1)[C@]12C[C@](NC(=O)c3cccc(Cl)c3)(C1)C2
386.854
4.4064
58.2
5
27
2
2
0.799376
6wka
1.34
2,021
U4V
A
302
ki
=
33
nM
-7.481486
BindingDB
Ki=33nM
P00918
Carbonic anhydrase 2
Cc1cn([C@H]2C[C@H](n3cc(CNc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
477.503
-0.78288
187.22
7
33
4
11
0.33827
6wkr
NMR
2,021
SAH
C
801
ic50
=
467
nM
-6.330683
BindingDB
IC50=467nM
Q15910,Q6ZN18,P84233
Histone-lysine N-methyltransferase EZH2,Zinc finger protein AEBP2,Histone H3.2
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
6wny
1.86
2,020
U64
A
501
ic50
=
0.0015
uM
-8.823909
MOAD
ic50=0.0015uM
P56817
Beta-secretase 1
C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)[NH+]=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21
496.563
1.53478
106.21
4
35
2
6
0.665302
6woj
2.2
2,020
APR
A
201
kd
=
16.8
uM
-4.774691
MOAD
Kd=16.8uM
P0DTD1,P0DTD1
Non-structural protein 3,Non-structural protein 3
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
6woj
2.2
2,020
APR
B
201
kd
=
16.8
uM
-4.774691
MOAD
Kd=16.8uM
P0DTD1
Non-structural protein 3
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
6woj
2.2
2,020
APR
C
201
kd
=
16.8
uM
-4.774691
MOAD
Kd=16.8uM
P0DTD1,P0DTD1
Non-structural protein 3,Non-structural protein 3
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
6woj
2.2
2,020
APR
D
201
kd
=
16.8
uM
-4.774691
MOAD
Kd=16.8uM
P0DTD1
Non-structural protein 3
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
6wok
2.309
2,020
U6D
A
601
ic50
=
1.6
nM
-8.79588
MOAD
ic50=1.6nM
P03372
Estrogen receptor
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCC[N@H+]3C[C@@H](CF)C3)cc2F)[N@H+]1CC(C)(C)F
505.6
2.9761
33.9
8
36
3
1
0.40464
6wok
2.309
2,020
U6D
B
601
ic50
=
1.6
nM
-8.79588
MOAD
ic50=1.6nM
P03372
Estrogen receptor
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCC[N@H+]3C[C@H](CF)C3)cc2F)[N@H+]1CC(C)(C)F
505.6
2.9761
33.9
8
36
3
1
0.40464
6wok
2.309
2,020
U6D
C
601
ic50
=
1.6
nM
-8.79588
MOAD
ic50=1.6nM
P03372,P03372
Estrogen receptor,Estrogen receptor
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCC[N@H+]3C[C@@H](CF)C3)cc2F)[N@H+]1CC(C)(C)F
505.6
2.9761
33.9
8
36
3
1
0.40464
6wq4
1.35
2,020
U7A
A
303
ki
=
368.5
nM
-6.433563
MOAD
Ki=368.5nM
P00918
Carbonic anhydrase 2
N#CCC[N@H+](CCc1ccccc1)CC(=O)N(CCc1ccccc1)CCc1ccc(S(N)(=O)=O)cc1
519.691
1.98908
108.7
14
37
2
4
0.339522
6wq5
1.304
2,020
U7G
A
303
ki
=
57
nM
-7.244125
MOAD
Ki=57.0nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)C[N@H+](CCC[NH3+])CCc2ccccc2)cc1
500.665
0.2579
125.69
14
35
3
4
0.293503
6wq7
1.304
2,020
U6V
A
303
ki
=
30.4
nM
-7.517126
MOAD
Ki=30.4nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)C[N@@H+](CCC[NH3+])CCc2ccccc2)cc1
528.694
0.804
112.55
14
37
3
3
0.287783
6wq8
1.405
2,020
U77
A
303
ki
=
2.4
nM
-8.619789
MOAD
Ki=2.4nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)C[N@H+](CCC(=O)[O-])CCc2ccccc2)cc1
513.616
-0.2341
138.18
14
36
2
6
0.305326
6wq9
1.305
2,020
U7J
A
303
ki
=
72.5
nM
-7.139662
MOAD
Ki=72.5nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)C[N@H+](CCC(=O)[O-])CCc2ccccc2)cc1
573.715
1.3261
125.04
14
41
2
5
0.235533
6wtn
1.83
2,021
RXT
A
1204
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
6wto
1.74
2,021
3JW
A
1203
ic50
=
5.7
nM
-8.244125
BindingDB
IC50=5.7nM
O60674
Tyrosine-protein kinase JAK2
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
371.426
1.09568
120.56
5
26
1
7
0.716703
6wuy
2.46
2,021
HI6
A
606
kd
=
93,000
nM
-4.031517
BindingDB
IC50=667800nM,Kd=93000nM
P22303
Acetylcholinesterase
NC(=O)c1cc[n+](COC[n+]2ccccc2C=NO)cc1
288.307
-0.1996
92.67
6
21
2
4
0.333553
6wuy
2.46
2,021
HI6
B
602
kd
=
93,000
nM
-4.031517
BindingDB
IC50=667800nM,Kd=93000nM
P22303
Acetylcholinesterase
NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
288.307
-0.1996
92.67
6
21
2
4
0.333553
6wvo
2.19
2,021
HI6
A
604
kd
=
93,000
nM
-4.031517
BindingDB
IC50=667800nM,Kd=93000nM
P22303
Acetylcholinesterase
NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
288.307
-0.1996
92.67
6
21
2
4
0.333553
6wvo
2.19
2,021
HI6
B
606
kd
=
93,000
nM
-4.031517
BindingDB
IC50=667800nM,Kd=93000nM
P22303
Acetylcholinesterase
NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
288.307
-0.1996
92.67
6
21
2
4
0.333553
6x0t
1.388
2,021
UJ7
A
701
ic50
=
17.1
nM
-7.767004
BindingDB
IC50=17.1nM
P00748,P00748
Coagulation factor XII,Coagulation factor XII
C[C@H]1[NH+]=C(N2CCN(C(=O)[C@@H](CC3CCCCC3)[NH2+]C3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
621.892
2.7088
92.46
9
44
3
5
0.401815
6x0t
1.388
2,021
UJ7
B
701
ic50
=
17.1
nM
-7.767004
BindingDB
IC50=17.1nM
P00748,P00748
Coagulation factor XII,Coagulation factor XII
C[C@H]1[NH+]=C(N2CCN(C(=O)[C@@H](CC3CCCCC3)[NH2+]C3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
621.892
2.7088
92.46
9
44
3
5
0.401815
6x0t
1.388
2,021
UJ7
C
701
ic50
=
17.1
nM
-7.767004
BindingDB
IC50=17.1nM
P00748,P00748
Coagulation factor XII,Coagulation factor XII
C[C@H]1[NH+]=C(N2CCN(C(=O)[C@@H](CC3CCCCC3)[NH2+]C3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
621.892
2.7088
92.46
9
44
3
5
0.401815
6x16
NMR
2,020
TB1
A
502
kd
=
100
nM
-7
BindingDB
Kd=100nM
O59010
Glutamate transporter homologue GltPh
[NH3+][C@H](C(=O)[O-])[C@H](OCc1ccccc1)C(=O)[O-]
238.219
-3.3179
117.13
6
17
1
5
0.556225
6x16
NMR
2,020
TB1
B
502
kd
=
100
nM
-7
BindingDB
Kd=100nM
O59010
Glutamate transporter homologue GltPh
[NH3+][C@H](C(=O)[O-])[C@H](OCc1ccccc1)C(=O)[O-]
238.219
-3.3179
117.13
6
17
1
5
0.556225
6x16
NMR
2,020
TB1
C
502
kd
=
100
nM
-7
BindingDB
Kd=100nM
O59010
Glutamate transporter homologue GltPh
[NH3+][C@H](C(=O)[O-])[C@H](OCc1ccccc1)C(=O)[O-]
238.219
-3.3179
117.13
6
17
1
5
0.556225
6x1a
NMR
2,020
UK4
R
501
ec50
=
0.95
nM
-9.022276
BindingDB
EC50=0.950nM
P43220
Glucagon-like peptide 1 receptor
N#Cc1ccc(COc2cccc([C@H]3CC[N@@H+](Cc4nc5ccc(C(=O)[O-])cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
555.61
2.13598
117.53
9
41
1
8
0.336318
6x28
1.92
2,021
ULG
A
401
ic50
<=
5
nM
-8.30103
BindingDB
IC50=<5.00nM
Q99814
Endothelial PAS domain-containing protein 1
O[C@@H]1CCc2c(Oc3cc(F)cc(F)c3)ccc(C(F)(F)F)c21
330.252
4.7555
29.46
2
23
1
2
0.804971
6x3n
1.95
2,020
ULV
A
701
ic50
=
0.083
nM
-10.080922
MOAD
ic50=0.083nM
Q06187
Tyrosine-protein kinase BTK
Nc1nccn2c([C@@H]3CC[C@H]4COC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
537.502
4.3428
127.74
4
39
2
8
0.396374
6x3o
1.9
2,020
ULY
A
701
ic50
=
0.21
nM
-9.677781
MOAD
ic50=0.21nM
Q06187
Tyrosine-protein kinase BTK
COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
565.556
4.5216
127.74
5
41
2
8
0.364212