Datasets:
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HiQBind

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PDBID
stringlengths
4
4
Resolution
stringlengths
1
13
Year
int64
1.98k
2.02k
Ligand Name
stringlengths
1
7
Ligand Chain
stringclasses
53 values
Ligand Residue Number
stringlengths
1
9
Binding Affinity Measurement
stringclasses
4 values
Binding Affinity Sign
stringclasses
6 values
Binding Affinity Value
float64
0
500M
Binding Affinity Unit
stringclasses
6 values
Log Binding Affinity
float64
-14
2.97
⌀
Binding Affinity Source
stringclasses
3 values
Binding Affinity Annotation
stringlengths
6
72
Protein UniProtID
stringlengths
6
55
⌀
Protein UniProtName
stringlengths
2
575
⌀
Ligand SMILES
stringlengths
4
352
Ligand MW
float64
44
1.82k
Ligand LogP
float64
-23.01
13.7
Ligand TPSA
float64
0
786
Ligand NumRotBond
int64
0
59
Ligand NumHeavyAtoms
int64
3
120
Ligand NumHDon
int64
0
30
Ligand NumHAcc
int64
0
56
Ligand QED
float64
0.01
0.95
6nt2
2.48
2,019
SAH
A
401
ic50
=
550
nM
-6.259637
BindingDB
IC50=550nM
Q99873,Q99873,Q99873
Protein arginine N-methyltransferase 1,Protein arginine N-methyltransferase 1,Protein arginine N-methyltransferase 1
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
6nt2
2.48
2,019
SAH
B
401
ic50
=
550
nM
-6.259637
BindingDB
IC50=550nM
Q99873,Q99873,Q99873
Protein arginine N-methyltransferase 1,Protein arginine N-methyltransferase 1,Protein arginine N-methyltransferase 1
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
6nt2
2.48
2,019
SAH
C
401
ic50
=
550
nM
-6.259637
BindingDB
IC50=550nM
Q99873,Q99873,Q99873
Protein arginine N-methyltransferase 1,Protein arginine N-methyltransferase 1,Protein arginine N-methyltransferase 1
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
6nt2
2.48
2,019
SAH
D
401
ic50
=
550
nM
-6.259637
BindingDB
IC50=550nM
Q99873,Q99873,Q99873
Protein arginine N-methyltransferase 1,Protein arginine N-methyltransferase 1,Protein arginine N-methyltransferase 1
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
6ntg
2.652
2,020
HI6
A
601
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
6ntg
2.652
2,020
HI6
B
601
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
6ntm
2.552
2,020
HI6
A
605
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
6ntm
2.552
2,020
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
6ntn
2.697
2,020
HI6
A
601
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
6ntn
2.697
2,020
HI6
B
601
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
6nuq
3.15
2,019
KQV
A
701
ki
=
14
nM
-7.853872
BindingDB
Ki=14nM
P40763
Signal transducer and activator of transcription 3
CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)([O-])[O-])ccc3[nH]2)C1
833.786
1.4972
249.99
13
59
5
9
0.122344
6nv7
2.132
2,019
L3J
A
401
ki
=
5
nM
-8.30103
MOAD
Ki=5.0nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
CCCN(c1cc2cc(c1)C(=O)N[C@H](C[NH2+][C@@H](C(=O)N=CC(C)C)[C@H](C)O)Cc1cccc(c1)CCCC2)S(C)(=O)=O
599.818
2.6487
132.75
10
42
3
5
0.361436
6nv7
2.132
2,019
L3J
B
401
ki
=
5
nM
-8.30103
MOAD
Ki=5.0nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
CCCN(c1cc2cc(c1)C(=O)N[C@H](C[NH2+][C@@H](C(=O)N=CC(C)C)[C@H](C)O)Cc1cccc(c1)CCCC2)S(C)(=O)=O
599.818
2.6487
132.75
10
42
3
5
0.361436
6nv7
2.132
2,019
L3J
C
401
ki
=
5
nM
-8.30103
MOAD
Ki=5.0nM
P56817
Beta-secretase 1
CCCN(c1cc2cc(c1)C(=O)N[C@H](C[NH2+][C@@H](C(=O)/N=C/C(C)C)[C@H](C)O)Cc1cccc(c1)CCCC2)S(C)(=O)=O
599.818
2.6487
132.75
10
42
3
5
0.361436
6nv9
2.13
2,019
L3M
A
401
ki
=
7
nM
-8.154902
MOAD
Ki=7.0nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
CCC[C@H](O)[C@H]([NH2+]C[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
629.888
2.9477
132.42
13
44
4
5
0.270644
6nv9
2.13
2,019
L3M
B
401
ki
=
7
nM
-8.154902
MOAD
Ki=7.0nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
CCC[C@H](O)[C@H]([NH2+]C[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
629.888
2.9477
132.42
13
44
4
5
0.270644
6nv9
2.13
2,019
L3M
C
401
ki
=
7
nM
-8.154902
MOAD
Ki=7.0nM
P56817
Beta-secretase 1
CCC[C@H](O)[C@H]([NH2+]C[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
629.888
2.9477
132.42
13
44
4
5
0.270644
6nw2
2.0
2,019
L4Y
A
301
ki
=
0.016
uM
-7.79588
MOAD
Ki=0.016uM
Q13546
Receptor-interacting serine/threonine-protein kinase 1
C[C@@H]1CCc2n[nH]c(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)c2C1
354.41
1.6883
87.32
2
26
2
4
0.859092
6nw2
2.0
2,019
L4Y
B
301
ki
=
0.016
uM
-7.79588
MOAD
Ki=0.016uM
Q13546
Receptor-interacting serine/threonine-protein kinase 1
C[C@@H]1CCc2n[nH]c(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)c2C1
354.41
1.6883
87.32
2
26
2
4
0.859092
6nw3
2.352
2,019
L4J
A
401
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
CCCC[C@H]([NH2+]C[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
613.889
3.9769
112.19
13
43
3
4
0.317401
6nw3
2.352
2,019
L4J
B
401
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
CCCC[C@H]([NH2+]C[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
613.889
3.9769
112.19
13
43
3
4
0.317401
6nw3
2.352
2,019
L4J
C
401
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
P56817
Beta-secretase 1
CCCC[C@H]([NH2+]C[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
613.889
3.9769
112.19
13
43
3
4
0.317401
6nwc
2.35
2,019
L6P
A
201
ic50
=
18
nM
-7.744727
MOAD
ic50=18.0nM
Q8H1R0
Abscisic acid receptor PYL10
N#Cc1ccc(CC(=O)NC2(C(=O)[O-])CCCCC2)cc1C1CC1
325.388
1.54718
93.02
5
24
1
4
0.888543
6nwk
1.65
2,019
DEX
A
301
ki
=
20
nM
-7.69897
MOAD
Ki=20.0nM
null
null
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
392.467
1.8957
94.83
2
28
3
5
0.667213
6nwl
1.595
2,019
HCY
A
301
ki
=
43
nM
-7.366532
MOAD
Ki=43.0nM
null
null
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
362.466
1.7816
94.83
2
26
3
5
0.696016
6nwt
2.35
2,019
L7P
A
601
ki
=
105
nM
-6.978811
BindingDB
IC50=3540nM,EC50=320nM,Ki=105nM
P51449,P51449
Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma
OC(c1ccc(-c2ccc(C[NH+]3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F
528.492
4.1006
40.8
6
37
2
3
0.473868
6nwt
2.35
2,019
L7P
C
601
ki
=
105
nM
-6.978811
BindingDB
IC50=3540nM,EC50=320nM,Ki=105nM
P51449
Nuclear receptor ROR-gamma
OC(c1ccc(-c2ccc(C[NH+]3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F
528.492
4.1006
40.8
6
37
2
3
0.473868
6ny4
2.33
2,019
Z3A
A
4000
ic50
~
3
nM
-8.522879
MOAD
ic50~3.0nM
P52333
Tyrosine-protein kinase JAK3
C[C@@H](O)[C@@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
340.383
1.2538
112.88
6
25
4
6
0.539395
6nyh
2.1
2,019
L8D
A
301
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
Q13546
Receptor-interacting serine/threonine-protein kinase 1
COc1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)CC2
432.484
1.9249
102.24
4
32
1
7
0.675914
6nyh
2.1
2,019
L8D
B
301
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
Q13546
Receptor-interacting serine/threonine-protein kinase 1
COc1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)CC2
432.484
1.9249
102.24
4
32
1
7
0.675914
6nyv
2.425
2,019
LBD
B
802
ic50
=
0.21
uM
-6.677781
MOAD
ic50=0.21uM
Q8I0P1
Spastin
C[C@@H]1C[NH2+]CCN1c1nc(Nc2cc(C(C)(C)C)n[nH]2)c2ccccc2n1
366.493
2.1659
86.34
3
27
3
5
0.661312
6nyw
2.189
2,019
L8M
B
802
ic50
=
0.23
uM
-6.638272
MOAD
ic50=0.23uM
Q8I0P1
Spastin
C[C@@H]1C[NH2+]CCN1c1nc(Nc2cc(C(C)(C)C)[nH]n2)c2cccc(F)c2n1
384.483
2.305
86.34
3
28
3
5
0.645136
6nze
1.96
2,019
L8Y
A
901
ic50
=
0.0013
uM
-8.886057
MOAD
ic50=0.0013uM
P29597,P29597
Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2
CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
380.383
2.5614
122.03
6
28
4
6
0.521333
6nze
1.96
2,019
L8Y
B
901
ic50
=
0.0013
uM
-8.886057
MOAD
ic50=0.0013uM
P29597,P29597
Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2
CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
380.383
2.5614
122.03
6
28
4
6
0.521333
6nzf
2.39
2,019
L91
A
901
ic50
=
0.00092
uM
-9.036212
MOAD
ic50=0.00092uM
P29597,P29597
Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2
CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
415.45
2.866
113.08
6
29
3
7
0.567293
6nzf
2.39
2,019
L91
B
901
ic50
=
0.00092
uM
-9.036212
MOAD
ic50=0.00092uM
P29597,P29597
Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2
CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
415.45
2.866
113.08
6
29
3
7
0.567293
6nzh
2.73
2,019
L9A
A
4000
ic50
=
390
nM
-6.408935
BindingDB
IC50=390nM
P29597
Non-receptor tyrosine-protein kinase TYK2
CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O
388.449
1.9368
117.26
6
27
3
6
0.696112
6nzh
2.73
2,019
L9A
B
4000
ic50
=
390
nM
-6.408935
BindingDB
IC50=390nM
P29597,P29597
Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2
CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O
388.449
1.9368
117.26
6
27
3
6
0.696112
6nzm
1.72
2,019
L9S
A
701
ic50
=
0.001
uM
-9
MOAD
ic50=0.001uM
Q06187
Tyrosine-protein kinase BTK
O=C(Nc1cccc([C@@H]2CN(c3ncnc4[nH]ccc34)CC[N@H+]2CCO)c1)Nc1c(F)cccc1N1CCCC1
545.643
2.7797
113.85
7
40
5
6
0.244174
6nzm
1.72
2,019
L9S
D
701
ic50
=
0.001
uM
-9
MOAD
ic50=0.001uM
Q06187
Tyrosine-protein kinase BTK
O=C(Nc1cccc([C@@H]2CN(c3ncnc4[nH]ccc34)CC[N@H+]2CCO)c1)Nc1c(F)cccc1N1CCCC1
545.643
2.7797
113.85
7
40
5
6
0.244174
6nzp
2.35
2,019
LB7
A
901
ic50
=
0.2
nM
-9.69897
MOAD
ic50=0.2nM
P29597,P29597
Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2
CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
422.449
1.7324
135.95
7
31
3
9
0.523729
6nzp
2.35
2,019
LB7
B
901
ic50
=
0.2
nM
-9.69897
MOAD
ic50=0.2nM
P29597,P29597
Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2
CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
422.449
1.7324
135.95
7
31
3
9
0.523729
6nzq
2.11
2,019
LB4
A
4000
ic50
=
0.3
nM
-9.522879
MOAD
ic50=0.3nM
P29597,P29597
Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2
CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NCc2ccccn2)c1OC
515.549
4.10452
130.16
9
38
4
8
0.262137
6nzq
2.11
2,019
LB4
B
4000
ic50
=
0.3
nM
-9.522879
MOAD
ic50=0.3nM
P29597,P29597
Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2
CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NCc2ccccn2)c1OC
515.549
4.10452
130.16
9
38
4
8
0.262137
6o0k
1.62
2,019
LBM
A
301
ki
=
0.018
nM
-10.744727
MOAD
Ki=0.018nM
null
null
CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
869.465
7.2428
173.23
13
61
4
10
0.069821
6o0l
2.2
2,019
LBM
A
301
ki
=
3.2
nM
-8.49485
MOAD
Ki=3.2nM
null
null
CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
869.465
7.2428
173.23
13
61
4
10
0.069821
6o0l
2.2
2,019
LBM
C
301
ki
=
3.2
nM
-8.49485
MOAD
Ki=3.2nM
null
null
CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
869.465
7.2428
173.23
13
61
4
10
0.069821
6o0m
1.75
2,019
LBM
A
301
ki
=
0.46
nM
-9.337242
MOAD
Ki=0.46nM
null
null
CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
869.465
7.2428
173.23
13
61
4
10
0.069821
6o0o
1.998
2,019
F3Q
A
201
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
null
null
O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C[NH+]2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1
711.839
5.3864
97.91
7
53
2
7
0.235378
6o0o
1.998
2,019
F3Q
C
201
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
null
null
O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C[NH+]2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1
711.839
5.3864
97.91
7
53
2
7
0.235378
6o0p
1.8
2,019
LBM
A
301
ki
=
0.11
nM
-9.958607
MOAD
Ki=0.11nM
null
null
CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
869.465
7.2428
173.23
13
61
4
10
0.069821
6o1g
2.2
2,019
7SD
A
703
ic50
=
0.001
uM
-9
MOAD
ic50=0.001uM
P03952
Plasma kallikrein
Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1
415.501
2.70024
103.65
7
31
2
7
0.482993
6o1s
1.7
2,019
7SD
E
803
ic50
=
0.2
nM
-9.69897
BindingDB
IC50=0.2nM
P03952
Plasma kallikrein
Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1
415.501
2.70024
103.65
7
31
2
7
0.482993
6o2p
NMR
2,019
VX7
A
1512
ec50
=
236
nM
-6.627088
BindingDB
EC50=236nM
P13569
Cystic fibrosis transmembrane conductance regulator
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
392.499
5.081
82.19
2
29
3
3
0.568603
6o2y
2.8
2,019
LJY
A
500
ic50
=
266
nM
-6.575118
BindingDB
IC50=266nM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
339.782
3.67388
77.91
4
24
2
4
0.759791
6o2y
2.8
2,019
LJY
B
500
ic50
=
266
nM
-6.575118
BindingDB
IC50=266nM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
339.782
3.67388
77.91
4
24
2
4
0.759791
6o2y
2.8
2,019
LJY
C
500
ic50
=
266
nM
-6.575118
BindingDB
IC50=266nM
O75874
Isocitrate dehydrogenase [NADP] cytoplasmic
COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
339.782
3.67388
77.91
4
24
2
4
0.759791
6o2z
2.5
2,019
LJV
A
500
ic50
=
0.072
uM
-7.142668
MOAD
ic50=0.072uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
324.771
3.3687
81.57
3
23
2
4
0.773576
6o2z
2.5
2,019
LJV
B
500
ic50
=
0.072
uM
-7.142668
MOAD
ic50=0.072uM
O75874,O75874
Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic
Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
324.771
3.3687
81.57
3
23
2
4
0.773576
6o48
1.46
2,019
0Q4
B
201
ki
=
75
nM
-7.124939
MOAD
Ki=75.0nM
P03366,P03366
HIV-1 protease,HIV-1 protease
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O
834.077
-5.4332
336.61
29
59
11
8
0.020677
6o4w
2.35
2,019
E20
A
604
ki
=
20.5
nM
-7.688246
BindingDB
IC50=10.0nM,Ki=20.5nM,EC50=43nM
P22303,P22303
Acetylcholinesterase,Acetylcholinesterase
COc1cc2c(cc1OC)C(=O)[C@H](C[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2
380.508
2.944
39.97
6
28
1
3
0.83765
6o4w
2.35
2,019
E20
B
604
ki
=
20.5
nM
-7.688246
BindingDB
IC50=10.0nM,Ki=20.5nM,EC50=43nM
P22303,P22303
Acetylcholinesterase,Acetylcholinesterase
COc1cc2c(cc1OC)C(=O)[C@H](C[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2
380.508
2.944
39.97
6
28
1
3
0.83765
6o50
2.352
2,019
EBW
A
601
ki
=
10
nM
-8
BindingDB
Ki=10nM,IC50=30nM
P22303,P22303
Acetylcholinesterase,Acetylcholinesterase
C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1
406.614
5.3269
17.07
12
30
0
1
0.344014
6o50
2.352
2,019
EBW
B
601
ki
=
10
nM
-8
BindingDB
Ki=10nM,IC50=30nM
P22303,P22303
Acetylcholinesterase,Acetylcholinesterase
C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1
406.614
5.3269
17.07
12
30
0
1
0.344014
6o52
3.2
2,019
EBW
A
601
ki
=
10
nM
-8
BindingDB
Ki=10nM,IC50=30nM
P22303,P22303
Acetylcholinesterase,Acetylcholinesterase
C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1
406.614
5.3269
17.07
12
30
0
1
0.344014
6o52
3.2
2,019
EBW
B
601
ki
=
10
nM
-8
BindingDB
Ki=10nM,IC50=30nM
P22303,P22303
Acetylcholinesterase,Acetylcholinesterase
C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1
406.614
5.3269
17.07
12
30
0
1
0.344014
6o57
1.71
2,019
2NC
B
201
ki
=
514
nM
-6.289037
MOAD
Ki=514.0nM
I7BFC3,I7BFC3
HIV-1 protease,HIV-1 protease
CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
772.006
-4.636
332.16
29
54
12
8
0.019604
6o5a
1.67
2,019
2NC
A
201
ki
=
514
nM
-6.289037
MOAD
Ki=514.0nM
I7BFC3,I7BFC3
HIV-1 protease,HIV-1 protease
CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
772.006
-4.636
332.16
29
54
12
8
0.019604
6o5g
1.89
2,019
LMJ
A
201
kd
=
2
uM
-5.69897
MOAD
Kd=2.0uM
P0DP23
Calmodulin-1
CC1(C)c2[nH]c3cc(Br)c(Cl)cc3c2C[C@@]23C[N@@H+]4CCC[C@]4(C[C@@H]12)C(=O)N3
449.8
2.7235
49.33
0
27
3
1
0.569019
6o5h
2.84
2,019
LNJ
A
701
ic50
=
13,900
nM
-4.856985
BindingDB
IC50=13900nM
P09960
Leukotriene A-4 hydrolase
COc1ccc(Cc2ccc(-c3csc(N)n3)cc2)cc1
296.395
3.9917
48.14
4
21
1
4
0.791562
6o5h
2.84
2,019
LNJ
B
701
ic50
=
13,900
nM
-4.856985
BindingDB
IC50=13900nM
P09960
Leukotriene A-4 hydrolase
COc1ccc(Cc2ccc(-c3csc(N)n3)cc2)cc1
296.395
3.9917
48.14
4
21
1
4
0.791562
6o5h
2.84
2,019
LNJ
C
701
ic50
=
13,900
nM
-4.856985
BindingDB
IC50=13900nM
P09960
Leukotriene A-4 hydrolase
COc1ccc(Cc2ccc(-c3csc(N)n3)cc2)cc1
296.395
3.9917
48.14
4
21
1
4
0.791562
6o5t
2.1
2,019
L8J
A
503
ki
=
0.316
uM
-6.500313
MOAD
Ki=0.316uM
Q9K2N0,Q9K2N0
Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2
O=c1cc(CP(=O)([O-])[O-])c2c(Br)cc(Br)cc2[nH]1
394.943
1.4668
96.05
2
18
1
4
0.779729
6o5t
2.1
2,019
L8J
B
503
ki
=
0.316
uM
-6.500313
MOAD
Ki=0.316uM
Q9K2N0,Q9K2N0
Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2
O=c1cc(CP(=O)([O-])[O-])c2c(Br)cc(Br)cc2[nH]1
394.943
1.4668
96.05
2
18
1
4
0.779729
6o5u
1.4
2,019
KAN
A
301
kd
=
42
uM
-4.376751
MOAD
Kd=42.0uM
Q47030
Aminoglycoside N(3)-acetyltransferase
[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O
488.535
-10.1586
289.09
6
33
11
11
0.166689
6o5x
1.7
2,019
0Q4
B
101
ki
=
22
nM
-7.657577
MOAD
Ki=22.0nM
I7BFC3,I7BFC3,I7BFC3,I7BFC3
HIV-1 protease PR-S17,HIV-1 protease PR-S17,HIV-1 protease PR-S17,HIV-1 protease PR-S17
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O
834.077
-5.4332
336.61
29
59
11
8
0.020677
6o5x
1.7
2,019
0Q4
D
101
ki
=
22
nM
-7.657577
MOAD
Ki=22.0nM
I7BFC3,I7BFC3,I7BFC3,I7BFC3
HIV-1 protease PR-S17,HIV-1 protease PR-S17,HIV-1 protease PR-S17,HIV-1 protease PR-S17
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O
834.077
-5.4332
336.61
29
59
11
8
0.020677
6o67
2.52
2,019
LO7
A
501
ic50
=
22,300
nM
-4.651695
BindingDB
IC50=22300nM,EC50=657nM
P37231
Peroxisome proliferator-activated receptor gamma
CCc1ccc(C(=O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1
370.43
2.7998
85.36
7
26
1
6
0.754562
6o6f
1.6
2,019
LOD
A
401
ic50
=
0.04
uM
-7.39794
MOAD
ic50=0.04uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCc3cc(Cl)ccc31)CO2
396.894
3.5866
52.6
3
28
0
4
0.795187
6o6f
1.6
2,019
LOD
B
401
ic50
=
0.04
uM
-7.39794
MOAD
ic50=0.04uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCc3cc(Cl)ccc31)CO2
396.894
3.5866
52.6
3
28
0
4
0.795187
6o6g
2.4
2,019
LOJ
A
401
ic50
=
0.3
uM
-6.522879
MOAD
ic50=0.3uM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1ccc2c(c1)N(CC1CCC1)C[C@H](c1ccc(Cl)cc1Cl)CO2
405.301
4.1396
52.6
4
27
0
4
0.767498
6o7y
2.2
2,019
LRM
A
301
kd
=
110
uM
-3.958607
MOAD
Kd=110.0uM
A0A2V2VRR6
Putative Eukaryotic translation initiation factor 4E type 5
CO[C@@H]1[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]2[C@@H](OC)[C@H](n3ccc(N)nc3=O)O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@@H](OC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@@H](OC)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3c[n+](C)c4c(=O)nc(N)[nH]c43)[C@H](O)[...
1,820.146
-8.4291
778.79
35
120
7
56
0.014325
6o80
2.1
2,019
MGP
A
301
kd
=
21
uM
-4.677781
MOAD
Kd=21.0uM
A0A2V2VRR6
Putative Eukaryotic translation initiation factor 4E type 5
C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
534.184
-5.4342
301.41
8
33
4
17
0.181306
6o8b
3.4
2,019
BX7
A
701
kd
=
158
nM
-6.801343
BindingDB
IC50=8.0nM,Kd=158nM
Q9UHD2
Serine/threonine-protein kinase TBK1
O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1
591.479
4.746
111.28
9
34
4
7
0.211386
6o8b
3.4
2,019
BX7
B
701
kd
=
158
nM
-6.801343
BindingDB
IC50=8.0nM,Kd=158nM
Q9UHD2
Serine/threonine-protein kinase TBK1
O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1
591.479
4.746
111.28
9
34
4
7
0.211386
6o8u
1.8
2,019
LS7
A
501
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
393.447
2.5317
80.99
3
29
1
7
0.736565
6o8u
1.8
2,019
LS7
B
501
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
393.447
2.5317
80.99
3
29
1
7
0.736565
6o8u
1.8
2,019
LS7
C
501
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
393.447
2.5317
80.99
3
29
1
7
0.736565
6o8u
1.8
2,019
LS7
D
501
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
393.447
2.5317
80.99
3
29
1
7
0.736565
6o94
1.98
2,019
LRS
A
502
ki
=
7.4
nM
-8.130768
MOAD
Ki=7.4nM
Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
490.568
1.9136
113.05
5
36
2
10
0.436352
6o94
1.98
2,019
LRS
B
502
ki
=
7.4
nM
-8.130768
MOAD
Ki=7.4nM
Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
490.568
1.9136
113.05
5
36
2
10
0.436352
6o94
1.98
2,019
LRS
C
501
ki
=
7.4
nM
-8.130768
MOAD
Ki=7.4nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
490.568
1.9136
113.05
5
36
2
10
0.436352
6o94
1.98
2,019
LRS
D
501
ki
=
7.4
nM
-8.130768
MOAD
Ki=7.4nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
490.568
1.9136
113.05
5
36
2
10
0.436352
6o95
1.77
2,019
LSV
A
502
ki
=
5.1
nM
-8.29243
MOAD
Ki=5.1nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
409.446
1.5041
101.22
4
30
2
8
0.673455
6o95
1.77
2,019
LSV
B
501
ki
=
5.1
nM
-8.29243
MOAD
Ki=5.1nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
409.446
1.5041
101.22
4
30
2
8
0.673455
6o95
1.77
2,019
LSV
C
501
ki
=
5.1
nM
-8.29243
MOAD
Ki=5.1nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
409.446
1.5041
101.22
4
30
2
8
0.673455
6o95
1.77
2,019
LSV
D
503
ki
=
5.1
nM
-8.29243
MOAD
Ki=5.1nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
409.446
1.5041
101.22
4
30
2
8
0.673455
6o98
2.29
2,019
L8A
A
601
ec50
=
55
nM
-7.259637
BindingDB
EC50=55nM
P51449
Nuclear receptor ROR-gamma
CC(=O)N1CCN(C(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
625.563
3.7969
98.23
4
42
1
5
0.412188
6o98
2.29
2,019
L8A
B
601
ec50
=
55
nM
-7.259637
BindingDB
EC50=55nM
P51449
Nuclear receptor ROR-gamma
CC(=O)N1CCN(C(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
625.563
3.7969
98.23
4
42
1
5
0.412188
6o9d
2.51
2,019
LTY
A
501
ki
=
2
nM
-8.69897
BindingDB
IC50=41nM,Ki=2.0nM
Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
[NH3+]CC1CCN(c2cc3ncccc3cc2NC(=O)c2cnn3cccnc23)CC1
402.482
1.9881
103.06
4
30
2
6
0.543375