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
5w19
2.1
2,018
9TD
B
501
ki
~
5
uM
-5.30103
MOAD
Ki~5.0uM
P28796,P28796
Tryptophanase,Tryptophanase
Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C-](C[C@H]2C(=O)Nc3ccccc32)C(=O)[O-])c1O
445.324
-0.73229
187.13
8
31
2
10
0.299814
5w19
2.1
2,018
9TD
C
503
ki
~
5
uM
-5.30103
MOAD
Ki~5.0uM
P28796,P28796
Tryptophanase,Tryptophanase
Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C-](C[C@H]2C(=O)Nc3ccccc32)C(=O)[O-])c1O
445.324
-0.73229
187.13
8
31
2
10
0.299814
5w19
2.1
2,018
9TD
D
501
ki
~
5
uM
-5.30103
MOAD
Ki~5.0uM
P28796,P28796
Tryptophanase,Tryptophanase
Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C-](C[C@H]2C(=O)Nc3ccccc32)C(=O)[O-])c1O
445.324
-0.73229
187.13
8
31
2
10
0.299814
5w1e
2.06
2,017
PHB
A
602
kd
=
5.8
uM
-5.236572
MOAD
Kd=5.8uM
Q9Z4X2
Putative transcriptional regulator
O=C([O-])c1ccc(O)cc1
137.114
-0.2443
60.36
1
10
1
3
0.580454
5w3i
1.95
2,017
GY5
A
304
ki
=
1.6
uM
-5.79588
MOAD
Ki=1.6uM
C3W5S0
Polymerase acidic protein
COCCNC(=O)c1nc([C@@H]2CCCN2C(=O)COc2ccccc2)[nH]c(=O)c1O
416.434
0.5942
133.85
8
30
3
7
0.536465
5w3k
1.589
2,017
9TY
A
401
ki
=
2.73
uM
-5.563837
MOAD
Ki=2.73uM
Q2FWK4,Q2FWK4
Ketol-acid reductoisomerase (NADP(+)),Ketol-acid reductoisomerase (NADP(+))
O=C([O-])C1(C(=O)[O-])CC1
128.083
-2.7336
80.26
2
9
0
4
0.377855
5w3k
1.589
2,017
9TY
B
401
ki
=
2.73
uM
-5.563837
MOAD
Ki=2.73uM
Q2FWK4,Q2FWK4
Ketol-acid reductoisomerase (NADP(+)),Ketol-acid reductoisomerase (NADP(+))
O=C([O-])C1(C(=O)[O-])CC1
128.083
-2.7336
80.26
2
9
0
4
0.377855
5w44
2.1
2,018
GY6
A
302
ki
=
0.36
uM
-6.443697
MOAD
Ki=0.36uM
C3W5S0
Polymerase acidic protein
O=C(NCCc1ccccc1)c1nc([C@@H]2CCCN2C(=O)c2c(Cl)cccc2Cl)[nH]c(=O)c1O
501.37
3.7321
115.39
6
34
3
5
0.476317
5w49
2.4
2,017
9W1
A
508
ic50
=
8
uM
-5.09691
MOAD
ic50=8.0uM
P23526
Adenosylhomocysteinase
COc1cccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)c4nonc4N)C3)c2)c1
394.435
2.73712
119.4
5
29
2
8
0.677823
5w49
2.4
2,017
9W1
B
509
ic50
=
8
uM
-5.09691
MOAD
ic50=8.0uM
P23526
Adenosylhomocysteinase
COc1cccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)c4nonc4N)C3)c2)c1
394.435
2.73712
119.4
5
29
2
8
0.677823
5w4r
3.002
2,017
9WD
A
501
kd
=
33
nM
-7.481486
BindingDB
Kd=33nM,IC50=46nM
P51449
Nuclear receptor ROR-gamma
COc1nc2ccc([C@@](O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
585.108
4.9012
98.3
7
42
1
8
0.29212
5w4r
3.002
2,017
9WD
B
501
kd
=
33
nM
-7.481486
BindingDB
Kd=33nM,IC50=46nM
P51449
Nuclear receptor ROR-gamma
COc1nc2ccc([C@@](O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
585.108
4.9012
98.3
7
42
1
8
0.29212
5w4v
2.65
2,017
9WA
A
501
kd
=
5
nM
-8.30103
BindingDB
Kd=5.0nM,IC50=89nM
P51449,P51449
Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma
COc1nc2ccc([C@@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
605.02
6.1048
90.88
7
43
1
8
0.236648
5w4v
2.65
2,017
9WA
B
501
kd
=
5
nM
-8.30103
BindingDB
Kd=5.0nM,IC50=89nM
P51449,P51449
Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma
COc1nc2ccc([C@@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
605.02
6.1048
90.88
7
43
1
8
0.236648
5w4v
2.65
2,017
9WA
C
501
kd
=
5
nM
-8.30103
BindingDB
Kd=5.0nM,IC50=89nM
P51449,P51449
Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma
COc1nc2ccc([C@@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
605.02
6.1048
90.88
7
43
1
8
0.236648
5w4v
2.65
2,017
9WA
D
501
kd
=
5
nM
-8.30103
BindingDB
Kd=5.0nM,IC50=89nM
P51449,P51449
Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma
COc1nc2ccc([C@@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
605.02
6.1048
90.88
7
43
1
8
0.236648
5w4v
2.65
2,017
9WA
E
501
kd
=
5
nM
-8.30103
BindingDB
Kd=5.0nM,IC50=89nM
P51449,P51449
Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma
COc1nc2ccc([C@@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
605.02
6.1048
90.88
7
43
1
8
0.236648
5w4v
2.65
2,017
9WA
F
501
kd
=
5
nM
-8.30103
BindingDB
Kd=5.0nM,IC50=89nM
P51449,P51449
Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma
COc1nc2ccc([C@@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
605.02
6.1048
90.88
7
43
1
8
0.236648
5w4w
1.99
2,017
9WG
A
4001
ic50
=
8
nM
-8.09691
MOAD
ic50=8.0nM
P48730
Casein kinase I isoform delta
CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O
322.343
2.8738
51.02
2
24
0
4
0.728829
5w4w
1.99
2,017
9WG
B
4001
ic50
=
8
nM
-8.09691
MOAD
ic50=8.0nM
P48730
Casein kinase I isoform delta
CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O
322.343
2.8738
51.02
2
24
0
4
0.728829
5w4w
1.99
2,017
9WG
C
401
ic50
=
8
nM
-8.09691
MOAD
ic50=8.0nM
P48730
Casein kinase I isoform delta
CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O
322.343
2.8738
51.02
2
24
0
4
0.728829
5w4w
1.99
2,017
9WG
D
401
ic50
=
8
nM
-8.09691
MOAD
ic50=8.0nM
P48730
Casein kinase I isoform delta
CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O
322.343
2.8738
51.02
2
24
0
4
0.728829
5w58
2.267
2,018
FF8
A
709
ic50
=
39
nM
-7.408935
MOAD
ic50=39.0nM
Q05769
Prostaglandin G/H synthase 2
CCCCCCNC(=O)Oc1cccc(-c2ccc([C@H](C)C(=O)[O-])cc2F)c1
386.443
4.0148
78.46
9
28
1
4
0.660541
5w5j
2.85
2,017
9WS
A
401
ic50
=
1,500
nM
-5.823909
BindingDB
IC50=1500nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
O=C(Nc1ccccc1Cl)c1cnn2ccccc12
271.707
3.24
46.4
2
19
1
3
0.777684
5w5j
2.85
2,017
9WS
B
401
ic50
=
1,500
nM
-5.823909
BindingDB
IC50=1500nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
O=C(Nc1ccccc1Cl)c1cnn2ccccc12
271.707
3.24
46.4
2
19
1
3
0.777684
5w5o
2.89
2,017
9XA
A
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
B
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
C
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353,O43353
Receptor-interacting serine/threonine-protein kinase 2,Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
D
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
E
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
F
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
G
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
H
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
I
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
J
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
K
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
L
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
M
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
N
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
O
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5o
2.89
2,017
9XA
P
401
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
C[NH+]1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1
508.068
1.4132
107.26
6
34
2
8
0.48564
5w5v
3.645
2,018
ANW
A
701
ic50
=
851
nM
-6.07007
BindingDB
IC50=851nM
Q9UHD2
Serine/threonine-protein kinase TBK1
CC(C)c1ccc2oc3nc(N)c(C(=O)[O-])cc3c(=O)c2c1
297.29
1.4103
109.25
2
22
1
6
0.716114
5w6e
1.9
2,018
0NY
A
1003
ic50
=
9.1
nM
-8.040959
MOAD
ic50=9.1nM
Q01064
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
COc1ccc2c(N[C@@H](C)Cc3cc(C)n[nH]3)ncnc2c1OC
327.388
2.72162
84.95
6
24
2
6
0.723952
5w6o
2.35
2,018
9X1
A
501
ic50
=
520
nM
-6.283997
MOAD
ic50=520.0nM
P35790,P35790
Choline kinase alpha,Choline kinase alpha
CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12
717.744
11.1742
14.24
9
52
0
2
0.138069
5w6o
2.35
2,018
9X1
B
501
ic50
=
520
nM
-6.283997
MOAD
ic50=520.0nM
P35790,P35790
Choline kinase alpha,Choline kinase alpha
CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12
717.744
11.1742
14.24
9
52
0
2
0.138069
5w73
2.202
2,018
GY9
A
205
ki
=
0.5
uM
-6.30103
MOAD
Ki=0.5uM
C3W5S0
Polymerase acidic protein
O=C(NCCOc1ccccc1)c1nc([C@@H]2CCCN2C(=O)COc2ccccc2Cl)[nH]c(=O)c1O
512.95
2.6802
133.85
9
36
3
7
0.375151
5w7u
2.2
2,017
GY8
A
203
ki
=
0.009
uM
-8.045757
MOAD
Ki=0.009uM
C3W5S0
Polymerase acidic protein
O=C(NC1Cc2ccccc2C1)c1nc([C@@H]2CCCN2C(=O)c2c(Cl)cncc2Cl)[nH]c(=O)c1O
514.369
3.0518
128.28
4
35
3
6
0.491245
5w80
2.0
2,017
9XJ
A
601
ic50
=
14
nM
-7.853872
BindingDB
IC50=14nM
Q9BJF5
Calmodulin-domain protein kinase 1
Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CC[NH2+]CC1
359.841
1.8276
95.46
4
25
2
6
0.74051
5w84
2.9
2,017
9YY
A
4000
ic50
=
360
nM
-6.443697
BindingDB
IC50=360nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
NC(=O)c1cnc(Nc2ccc3c(c2)CC(=O)N3)cc1NCc1ccccc1
373.416
3.0308
109.14
6
28
4
5
0.530977
5w84
2.9
2,017
9YY
B
4000
ic50
=
360
nM
-6.443697
BindingDB
IC50=360nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
NC(=O)c1cnc(Nc2ccc3c(c2)CC(=O)N3)cc1NCc1ccccc1
373.416
3.0308
109.14
6
28
4
5
0.530977
5w85
2.25
2,017
9YS
A
4000
ic50
=
10
nM
-8
MOAD
ic50=10.0nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
433.537
3.81
99.17
8
31
4
7
0.337273
5w85
2.25
2,017
9YS
B
4000
ic50
=
10
nM
-8
MOAD
ic50=10.0nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
433.537
3.81
99.17
8
31
4
7
0.337273
5w86
2.61
2,017
9YV
A
4000
ic50
=
2
nM
-8.69897
BindingDB
IC50=2.0nM
P52333
Tyrosine-protein kinase JAK3
C[N@H+]1CC[C@@H](NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1
459.574
1.9431
113.58
8
34
5
5
0.353368
5w86
2.61
2,017
9YV
B
4000
ic50
=
2
nM
-8.69897
BindingDB
IC50=2.0nM
P52333,P52333
Tyrosine-protein kinase JAK3,Tyrosine-protein kinase JAK3
C[N@H+]1CC[C@H](NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1
459.574
1.9431
113.58
8
34
5
5
0.353368
5w86
2.61
2,017
9YV
C
4000
ic50
=
2
nM
-8.69897
BindingDB
IC50=2.0nM
P52333
Tyrosine-protein kinase JAK3
C[N@H+]1CC[C@@H](NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1
459.574
1.9431
113.58
8
34
5
5
0.353368
5w86
2.61
2,017
9YV
D
4000
ic50
=
2
nM
-8.69897
BindingDB
IC50=2.0nM
P52333
Tyrosine-protein kinase JAK3
C[N@H+]1CC[C@@H](NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1
459.574
1.9431
113.58
8
34
5
5
0.353368
5w8h
1.8
2,018
9Y1
A
501
ic50
=
23.4
uM
-4.630784
MOAD
ic50=23.4uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
O=C([O-])c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1
356.28
2.5172
70.84
3
24
0
6
0.676378
5w8h
1.8
2,018
9Y1
A
502
ic50
=
23.4
uM
-4.630784
MOAD
ic50=23.4uM
P00338
L-lactate dehydrogenase A chain
O=C([O-])c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1
356.28
2.5172
70.84
3
24
0
6
0.676378
5w8h
1.8
2,018
9Y1
B
402
ic50
=
23.4
uM
-4.630784
MOAD
ic50=23.4uM
P00338
L-lactate dehydrogenase A chain
O=C([O-])c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1
356.28
2.5172
70.84
3
24
0
6
0.676378
5w8h
1.8
2,018
9Y1
C
501
ic50
=
23.4
uM
-4.630784
MOAD
ic50=23.4uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
O=C([O-])c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1
356.28
2.5172
70.84
3
24
0
6
0.676378
5w8h
1.8
2,018
9Y1
C
503
ic50
=
23.4
uM
-4.630784
MOAD
ic50=23.4uM
P00338
L-lactate dehydrogenase A chain
O=C([O-])c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1
356.28
2.5172
70.84
3
24
0
6
0.676378
5w8h
1.8
2,018
9Y1
C
502
ic50
=
23.4
uM
-4.630784
MOAD
ic50=23.4uM
P00338
L-lactate dehydrogenase A chain
O=C([O-])c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1
356.28
2.5172
70.84
3
24
0
6
0.676378
5w8i
1.95
2,018
9YD
A
403
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
O=C([O-])c1csc(-n2nc(-c3ccc(F)c(F)c3)cc2O)n1
322.272
1.3431
91.07
3
22
1
7
0.785632
5w8i
1.95
2,018
9YD
C
402
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
O=C([O-])c1csc(-n2nc(-c3ccc(F)c(F)c3)cc2O)n1
322.272
1.3431
91.07
3
22
1
7
0.785632
5w8i
1.95
2,018
9YD
D
403
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
O=C([O-])c1csc(-n2nc(-c3ccc(F)c(F)c3)cc2O)n1
322.272
1.3431
91.07
3
22
1
7
0.785632
5w8j
1.55
2,018
9Y7
A
502
kd
=
370
nM
-6.431798
MOAD
Kd=370.0nM
P00338
L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)[O-])cs3)c2O)cc1
491.477
1.5813
151.23
6
33
2
9
0.41547
5w8j
1.55
2,018
9Y7
A
501
kd
=
370
nM
-6.431798
MOAD
Kd=370.0nM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)[O-])cs3)c2O)cc1
491.477
1.5813
151.23
6
33
2
9
0.41547
5w8j
1.55
2,018
9Y7
B
402
kd
=
370
nM
-6.431798
MOAD
Kd=370.0nM
P00338
L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)[O-])cs3)c2O)cc1
491.477
1.5813
151.23
6
33
2
9
0.41547
5w8j
1.55
2,018
9Y7
C
403
kd
=
370
nM
-6.431798
MOAD
Kd=370.0nM
P00338
L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)[O-])cs3)c2O)cc1
491.477
1.5813
151.23
6
33
2
9
0.41547
5w8j
1.55
2,018
9Y7
C
402
kd
=
370
nM
-6.431798
MOAD
Kd=370.0nM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)[O-])cs3)c2O)cc1
491.477
1.5813
151.23
6
33
2
9
0.41547
5w8j
1.55
2,018
9Y7
D
402
kd
=
370
nM
-6.431798
MOAD
Kd=370.0nM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)[O-])cs3)c2O)cc1
491.477
1.5813
151.23
6
33
2
9
0.41547
5w8k
1.6
2,018
9Y7
A
501
ic50
=
0.672
uM
-6.172631
MOAD
ic50=0.672uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)[O-])cs3)c2O)cc1
491.477
1.5813
151.23
6
33
2
9
0.41547
5w8k
1.6
2,018
9Y7
C
501
ic50
=
0.672
uM
-6.172631
MOAD
ic50=0.672uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)[O-])cs3)c2O)cc1
491.477
1.5813
151.23
6
33
2
9
0.41547
5w8k
1.6
2,018
9Y7
D
501
ic50
=
0.672
uM
-6.172631
MOAD
ic50=0.672uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)[O-])cs3)c2O)cc1
491.477
1.5813
151.23
6
33
2
9
0.41547
5w8l
1.95
2,018
9YA
A
402
ic50
=
0.032
uM
-7.49485
MOAD
ic50=0.032uM
P00338,P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)[O-])cs3)c2CC2CC2)cc1
569.688
4.217
131
9
40
1
8
0.28287
5w8l
1.95
2,018
9YA
B
402
ic50
=
0.032
uM
-7.49485
MOAD
ic50=0.032uM
P00338
L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)[O-])cs3)c2CC2CC2)cc1
569.688
4.217
131
9
40
1
8
0.28287
5w8l
1.95
2,018
9YA
C
402
ic50
=
0.032
uM
-7.49485
MOAD
ic50=0.032uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)[O-])cs3)c2CC2CC2)cc1
569.688
4.217
131
9
40
1
8
0.28287
5w8l
1.95
2,018
9YA
D
402
ic50
=
0.032
uM
-7.49485
MOAD
ic50=0.032uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)[O-])cs3)c2CC2CC2)cc1
569.688
4.217
131
9
40
1
8
0.28287
5w8r
2.2
2,017
9XV
A
601
ic50
=
3.4
nM
-8.468521
BindingDB
IC50=3.4nM
Q9BJF5
Calmodulin-domain protein kinase 1
CC(C)(C)n1nc(Cc2cccc(Cl)c2)c2c(N)ncnc21
315.808
3.4077
69.62
2
22
1
5
0.786469
5w8v
2.346
2,017
9YP
A
301
ki
=
0.006
uM
-8.221849
MOAD
Ki=0.006uM
P00492,P00492
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2C[C@H](COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1
437.242
-3.8639
234.43
11
28
2
13
0.253705
5w8v
2.346
2,017
9YP
B
301
ki
=
0.006
uM
-8.221849
MOAD
Ki=0.006uM
P00492,P00492
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2C[C@H](COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1
437.242
-3.8639
234.43
11
28
2
13
0.253705
5w8v
2.346
2,017
9YP
C
301
ki
=
0.006
uM
-8.221849
MOAD
Ki=0.006uM
P00492,P00492
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2C[C@H](COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1
437.242
-3.8639
234.43
11
28
2
13
0.253705
5w8v
2.346
2,017
9YP
D
301
ki
=
0.006
uM
-8.221849
MOAD
Ki=0.006uM
P00492,P00492
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2C[C@H](COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1
437.242
-3.8639
234.43
11
28
2
13
0.253705
5w91
2.4
2,017
9XP
A
601
ic50
=
10
nM
-8
BindingDB
IC50=10nM
Q9BJF5
Calmodulin-domain protein kinase 1
CC(C)(C)n1nc(Nc2cccc(Cl)c2)c2c(N)ncnc21
316.796
3.5605
81.65
2
22
2
6
0.755107
5w92
2.3
2,018
KU0
A
203
ki
=
0.02
uM
-7.69897
MOAD
Ki=0.02uM
C3W5S0
Polymerase acidic protein
O=C(NCCS(=O)(=O)c1ccccc1)c1nc([C@@H]2CCCN2C(=O)c2c(Cl)cncc2Cl)[nH]c(=O)c1O
566.423
2.3583
162.42
7
37
3
8
0.392683
5w9c
1.802
2,018
OHT
A
601
ki
=
5.7
nM
-8.244125
BindingDB
IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM
P03372
Estrogen receptor
CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1
388.531
4.2846
33.9
8
29
2
2
0.564815
5w9c
1.802
2,018
OHT
B
601
ki
=
5.7
nM
-8.244125
BindingDB
IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM
P03372
Estrogen receptor
CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1
388.531
4.2846
33.9
8
29
2
2
0.564815
5w9c
1.802
2,018
OHT
C
601
ki
=
5.7
nM
-8.244125
BindingDB
IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM
P03372
Estrogen receptor
CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1
388.531
4.2846
33.9
8
29
2
2
0.564815
5w9c
1.802
2,018
OHT
D
601
ki
=
5.7
nM
-8.244125
BindingDB
IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM
P03372
Estrogen receptor
CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1
388.531
4.2846
33.9
8
29
2
2
0.564815
5w9e
2.44
2,017
9YJ
A
601
ic50
=
14
nM
-7.853872
BindingDB
IC50=14nM
Q9BJF5
Calmodulin-domain protein kinase 1
CC(C)(C)n1nc(Sc2cccc(Cl)c2)c2c(N)ncnc21
333.848
3.9681
69.62
2
22
1
6
0.768056
5w9g
2.1
2,017
KU2
A
204
ki
=
0.15
uM
-6.823909
MOAD
Ki=0.15uM
C3W5S0
Polymerase acidic protein
O=C(NCCOc1ccccc1)c1nc([C@@H]2CCCN2C(=O)CSc2ccccc2Cl)[nH]c(=O)c1O
529.018
3.3935
124.62
9
36
3
7
0.287
5wa7
2.204
2,018
KU4
A
204
ki
=
0.4
uM
-6.39794
MOAD
Ki=0.4uM
C3W5S0
Polymerase acidic protein
O=C(NCCOc1ccccc1)c1nc([C@@H]2CCCN2C(=O)CCc2ccccc2Cl)[nH]c(=O)c1O
510.978
3.234
124.62
9
36
3
6
0.379513
5wa8
1.3
2,017
9ZA
A
201
kd
=
0.587
uM
-6.231362
MOAD
Kd=0.587uM
P49773,P49773
Histidine triad nucleotide-binding protein 1,Histidine triad nucleotide-binding protein 1
COC(=O)[C@H](C)N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
431.322
-2.3362
207
7
29
4
13
0.268046
5wa9
1.15
2,017
9ZD
A
201
kd
=
0.175
uM
-6.756962
MOAD
Kd=0.175uM
P49773,P49773
Histidine triad nucleotide-binding protein 1,Histidine triad nucleotide-binding protein 1
COC(=O)[C@@H](C)N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
431.322
-2.3362
207
7
29
4
13
0.268046
5wal
2.45
2,017
9ZS
A
1201
ki
=
0.0017
uM
-8.769551
MOAD
Ki=0.0017uM
P29597
Non-receptor tyrosine-protein kinase TYK2
O=C(Nc1nccc2[nH]c(-c3c(Cl)cccc3Cl)nc12)C1CC1
347.205
4.2802
70.67
3
23
2
3
0.742881
5wap
2.201
2,018
KU9
A
204
ki
=
0.3
uM
-6.522879
MOAD
Ki=0.3uM
C3W5S0
Polymerase acidic protein
O=C(NC1Cc2ccccc2C1)c1nc([C@@H]2CCCN2C(=O)CSc2ccccc2Cl)[nH]c(=O)c1O
525.03
3.4819
115.39
6
36
3
6
0.425175
5wb3
2.203
2,018
GYA
A
205
ki
=
0.06
uM
-7.221849
MOAD
Ki=0.06uM
C3W5S0
Polymerase acidic protein
COc1cc2c(cc1OC)CC(NC(=O)c1nc([C@@H]3CCCN3C(=O)CSc3ccccc3Cl)[nH]c(=O)c1O)C2
585.082
3.4991
133.85
8
40
3
8
0.342628
5wb6
2.35
2,017
9ZM
A
301
ki
=
0.02
nM
-10.69897
MOAD
Ki=0.02nM
P03951
Coagulation factor XI
COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
657.066
4.4163
181.7
5
47
4
10
0.199113
5wbe
2.75
2,017
63X
A
803
ic50
=
7.9
nM
-8.102373
BindingDB
IC50=7.9nM
P05979
Prostaglandin G/H synthase 1
COc1ccc(-c2noc(CC(=O)[O-])c2-c2ccc(OC)cc2)cc1
338.339
2.3182
84.62
6
25
0
6
0.685622
5wbe
2.75
2,017
63X
B
702
ic50
=
7.9
nM
-8.102373
BindingDB
IC50=7.9nM
P05979
Prostaglandin G/H synthase 1
COc1ccc(-c2noc(CC(=O)[O-])c2-c2ccc(OC)cc2)cc1
338.339
2.3182
84.62
6
25
0
6
0.685622