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
5hdv
1.71
2,016
60V
B
502
ki
=
15
nM
-7.823909
MOAD
Ki=15.0nM
P56817
Beta-secretase 1
COc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
416.462
-0.6257
119.97
3
29
2
7
0.683859
5hdx
1.602
2,016
60U
A
501
ki
=
48
nM
-7.318759
MOAD
Ki=48.0nM
P56817
Beta-secretase 1
CCOc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
430.489
-0.2356
119.97
4
30
2
7
0.687176
5hdx
1.602
2,016
60U
B
501
ki
=
48
nM
-7.318759
MOAD
Ki=48.0nM
P56817
Beta-secretase 1
CCOc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
430.489
-0.2356
119.97
4
30
2
7
0.687176
5hdz
1.49
2,016
954
A
501
ki
=
45
nM
-7.346787
MOAD
Ki=45.0nM
P56817
Beta-secretase 1
CSc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
432.53
0.0876
110.74
3
29
2
7
0.522281
5hdz
1.49
2,016
954
B
501
ki
=
45
nM
-7.346787
MOAD
Ki=45.0nM
P56817
Beta-secretase 1
CSc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
432.53
0.0876
110.74
3
29
2
7
0.522281
5he1
3.15
2,016
ZS2
A
701
ic50
=
2,600
nM
-5.585027
BindingDB
IC50=2600nM
P25098
Beta-adrenergic receptor kinase 1
CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@H](c2ccc(F)c(C(=O)NCc3nccc4ccccc34)c2)NC(=O)N1
549.566
4.4468
140.9
6
41
5
5
0.21292
5he2
2.79
2,016
F0S
A
701
ic50
=
130
nM
-6.886057
BindingDB
IC50=130nM
P21146
Beta-adrenergic receptor kinase 1
COc1cccc(OC)c1CNC(=O)c1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
558.57
3.9158
146.47
8
41
5
6
0.221629
5he4
1.53
2,016
60T
A
501
ki
=
20
nM
-7.69897
MOAD
Ki=20.0nM
P56817
Beta-secretase 1
COc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F
421.403
-0.28068
96.18
3
30
2
5
0.707975
5he4
1.53
2,016
60T
B
502
ki
=
20
nM
-7.69897
MOAD
Ki=20.0nM
P56817
Beta-secretase 1
COc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F
421.403
-0.28068
96.18
3
30
2
5
0.707975
5he5
1.55
2,016
60S
A
502
ki
=
336
nM
-6.473661
MOAD
Ki=336.0nM
P56817
Beta-secretase 1
CNc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
415.478
-0.5926
122.77
3
29
3
7
0.612186
5he5
1.55
2,016
60S
B
502
ki
=
336
nM
-6.473661
MOAD
Ki=336.0nM
P56817
Beta-secretase 1
CNc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
415.478
-0.5926
122.77
3
29
3
7
0.612186
5he7
1.71
2,016
60X
A
501
ki
=
5
nM
-8.30103
MOAD
Ki=5.0nM
P56817
Beta-secretase 1
COc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F
421.403
-0.28068
96.18
3
30
2
5
0.707975
5he7
1.71
2,016
60X
B
501
ki
=
5
nM
-8.30103
MOAD
Ki=5.0nM
P56817
Beta-secretase 1
COc1nc(N2C[C@H]3C(=O)N(C)C(=[NH2+])N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F
421.403
-0.28068
96.18
3
30
2
5
0.707975
5hez
2.66
2,016
1M3
A
1204
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
O60674,O60674,O60674
Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
5hez
2.66
2,016
1M3
A
1203
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
O60674,O60674
Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
5hez
2.66
2,016
1M3
B
1203
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
O60674,O60674
Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
5hez
2.66
2,016
1M3
B
1202
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
O60674,O60674
Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
5hez
2.66
2,016
1M3
C
1202
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
O60674,O60674
Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
5hez
2.66
2,016
1M3
C
1201
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
O60674,O60674
Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
5hez
2.66
2,016
1M3
D
1203
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
O60674,O60674,O60674
Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
5hez
2.66
2,016
1M3
D
1202
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
O60674,O60674
Tyrosine-protein kinase JAK2,Tyrosine-protein kinase JAK2
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
5hf0
2.245
2,017
U06
X
202
ki
=
4.8
nM
-8.318759
BindingDB
Ki=4.8nM
P0A017
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)[O-])cc2)ccc1OC
401.446
1.8367
127.18
5
30
2
7
0.624462
5hf2
1.81
2,017
U75
X
202
ki
=
1.6
nM
-8.79588
BindingDB
Ki=1.6nM,IC50=11.0nM
P0A017
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)[O-])cc2)c1
401.446
1.8367
127.18
5
30
2
7
0.624462
5hf9
2.2
2,016
HI6
A
607
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
5hf9
2.2
2,016
HI6
B
610
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
5hgv
2.05
2,016
UDP
A
1101
ic50
=
1,800
nM
-5.744727
BindingDB
IC50=1800nM
O15294,P68400
UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,TYR-PRO-GLY-GLY-SER-THR-PRO-VAL-SER-SER-ALA-ASN-MET-MET
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
401.137
-4.5139
226.33
6
25
3
13
0.383169
5hgv
2.05
2,016
UDP
C
1101
ic50
=
1,800
nM
-5.744727
BindingDB
IC50=1800nM
O15294,P68400
UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,TYR-PRO-GLY-GLY-SER-THR-PRO-VAL-SER-SER-ALA-ASN-MET-MET
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
401.137
-4.5139
226.33
6
25
3
13
0.383169
5hi2
2.512
2,016
BAX
A
801
kd
=
260
nM
-6.585027
BindingDB
IC50=22nM,Kd=260nM,Ki=22nM
P15056
Serine/threonine-protein kinase B-raf
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
464.831
5.5497
92.35
5
32
3
4
0.46134
5hi3
2.15
2,016
63O
B
400
ic50
=
1.14
uM
-5.943095
MOAD
ic50=1.14uM
Q16552,Q16552
Interleukin-17A,Interleukin-17A
CN(C)C(=O)CC1(CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c3ccnn3C)cc2)CCCC1
604.727
3.6265
125.43
13
44
3
6
0.274919
5hi4
1.8
2,016
63P
A
4000
ic50
=
0.034
uM
-7.468521
MOAD
ic50=0.034uM
Q16552,Q16552
Interleukin-17A,Interleukin-17A
CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@@H](NC(=O)c2ccnn2C)Cc2cc(ccc2Cl)Oc2ccc(cc2)C2(CCCC2)CC(=O)N1
683.209
4.8344
143.45
3
49
4
7
0.243778
5hi5
1.8
2,016
63Q
B
4000
ic50
=
0.009
uM
-8.045757
MOAD
ic50=0.009uM
Q16552,Q16552
Interleukin-17A,Interleukin-17A
CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@@H](NC(=O)c2ccnn2C)Cc2cc(ccc2Cl)-c2cccc(c2)CCC(=O)N1
613.118
3.4398
134.22
3
44
4
6
0.281243
5hi7
2.15
2,016
62X
A
507
ki
=
14
nM
-7.853872
MOAD
Ki=14.0nM
Q9H7B4
Histone-lysine N-methyltransferase SMYD3
C[NH+](C)CCC[N@@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
454.532
-6.8023
195.96
11
32
6
10
0.1911
5hia
1.773
2,017
YPG
A
301
ki
=
3
nM
-8.522879
BindingDB
Ki=3.0nM
P00492,P00492
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@@H](O)P(=O)([O-])[O-])c(=O)[nH]1
492.278
-4.9938
265.74
8
32
3
14
0.291694
5hia
1.773
2,017
YPG
B
301
ki
=
3
nM
-8.522879
BindingDB
Ki=3.0nM
P00492,P00492
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@@H](O)P(=O)([O-])[O-])c(=O)[nH]1
492.278
-4.9938
265.74
8
32
3
14
0.291694
5hia
1.773
2,017
YPG
C
301
ki
=
3
nM
-8.522879
BindingDB
Ki=3.0nM
P00492,P00492
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@@H](O)P(=O)([O-])[O-])c(=O)[nH]1
492.278
-4.9938
265.74
8
32
3
14
0.291694
5hia
1.773
2,017
YPG
D
301
ki
=
3
nM
-8.522879
BindingDB
Ki=3.0nM
P00492,P00492
Hypoxanthine-guanine phosphoribosyltransferase,Hypoxanthine-guanine phosphoribosyltransferase
Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)([O-])[O-])C[C@H]2OC[C@@H](O)P(=O)([O-])[O-])c(=O)[nH]1
492.278
-4.9938
265.74
8
32
3
14
0.291694
5hid
2.5
2,016
B1E
A
801
ic50
=
2,640
nM
-5.578396
BindingDB
IC50=2640nM
P15056
Serine/threonine-protein kinase B-raf
Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
451.53
5.039
99.81
5
34
2
6
0.442835
5hid
2.5
2,016
B1E
B
801
ic50
=
2,640
nM
-5.578396
BindingDB
IC50=2640nM
P15056,P15056
Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf
Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
451.53
5.039
99.81
5
34
2
6
0.442835
5hie
3.0
2,016
P06
A
801
ic50
=
1
nM
-9
BindingDB
IC50=1.000000nM,EC50=529nM
P15056,P15056,P15056
Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
519.574
5.3649
110.86
5
35
2
7
0.367049
5hie
3.0
2,016
P06
B
801
ic50
=
1
nM
-9
BindingDB
IC50=1.000000nM,EC50=529nM
P15056,P15056,P15056
Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
519.574
5.3649
110.86
5
35
2
7
0.367049
5hie
3.0
2,016
P06
C
801
ic50
=
1
nM
-9
BindingDB
IC50=1.000000nM,EC50=529nM
P15056
Serine/threonine-protein kinase B-raf
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
519.574
5.3649
110.86
5
35
2
7
0.367049
5hie
3.0
2,016
P06
D
801
ic50
=
1
nM
-9
BindingDB
IC50=1.000000nM,EC50=529nM
P15056
Serine/threonine-protein kinase B-raf
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
519.574
5.3649
110.86
5
35
2
7
0.367049
5hip
1.992
2,016
61O
A
403
kd
=
0.9
uM
-6.045757
MOAD
Kd=0.9uM
P20581
PqsE
O=C([O-])c1ccccc1-c1cccnc1
198.201
1.1121
53.02
2
15
0
3
0.725933
5his
1.77
2,016
60P
A
403
kd
=
19.6
uM
-4.707744
MOAD
Kd=19.6uM
P20581
PqsE
Cc1ccsc1C(=O)[O-]
141.171
0.42002
40.13
1
9
0
3
0.568291
5hjp
2.6
2,016
668
B
501
ec50
=
30
nM
-7.522879
BindingDB
EC50=30nM
P55055,P55055
Oxysterols receptor LXR-beta,Oxysterols receptor LXR-beta
CC(C)[C@@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
518.02
4.4462
64.09
5
35
1
4
0.626717
5hjp
2.6
2,016
668
D
501
ec50
=
30
nM
-7.522879
BindingDB
EC50=30nM
P55055
Oxysterols receptor LXR-beta
CC(C)[C@@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
518.02
4.4462
64.09
5
35
1
4
0.626717
5hjq
2.3
2,016
I3P
A
401
kd
=
19
uM
-4.721246
MOAD
Kd=19.0uM
Q9VIH7
LD10117p
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O
414.045
-7.2756
277.95
6
24
3
15
0.340261
5hjs
1.72
2,016
668
A
301
ec50
=
420
nM
-6.376751
BindingDB
EC50=420nM
Q13133
Oxysterols receptor LXR-alpha
CC(C)[C@@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
518.02
4.4462
64.09
5
35
1
4
0.626717
5hjs
1.72
2,016
668
B
301
ec50
=
420
nM
-6.376751
BindingDB
EC50=420nM
Q13133
Oxysterols receptor LXR-alpha
CC(C)[C@@](O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(F)(F)F
518.02
4.4462
64.09
5
35
1
4
0.626717
5hk1
2.5051
2,016
61W
A
301
ki
=
2
nM
-8.69897
BindingDB
Ki=2.0nM
Q99720
Sigma non-opioid intracellular receptor 1
CCC[N@@H+]1CCC=C(c2cc(-c3ccc(C)cc3)no2)C1
283.395
2.73202
30.47
4
21
1
2
0.934977
5hk1
2.5051
2,016
61W
B
301
ki
=
2
nM
-8.69897
BindingDB
Ki=2.0nM
Q99720
Sigma non-opioid intracellular receptor 1
CCC[N@@H+]1CCC=C(c2cc(-c3ccc(C)cc3)no2)C1
283.395
2.73202
30.47
4
21
1
2
0.934977
5hk1
2.5051
2,016
61W
C
301
ki
=
2
nM
-8.69897
BindingDB
Ki=2.0nM
Q99720
Sigma non-opioid intracellular receptor 1
CCC[N@@H+]1CCC=C(c2cc(-c3ccc(C)cc3)no2)C1
283.395
2.73202
30.47
4
21
1
2
0.934977
5hk2
3.2
2,016
61V
A
301
ki
=
1.7
nM
-8.769551
BindingDB
Ki=1.7nM
Q99720
Sigma non-opioid intracellular receptor 1
O=C(N[C@H]1CC[N@H+](Cc2ccccc2)CC1)c1ccc(I)cc1
421.302
2.2685
33.54
4
23
2
1
0.730366
5hk2
3.2
2,016
61V
B
301
ki
=
1.7
nM
-8.769551
BindingDB
Ki=1.7nM
Q99720
Sigma non-opioid intracellular receptor 1
O=C(N[C@H]1CC[N@H+](Cc2ccccc2)CC1)c1ccc(I)cc1
421.302
2.2685
33.54
4
23
2
1
0.730366
5hk2
3.2
2,016
61V
C
301
ki
=
1.7
nM
-8.769551
BindingDB
Ki=1.7nM
Q99720
Sigma non-opioid intracellular receptor 1
O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)CC1)c1ccc(I)cc1
421.302
2.2685
33.54
4
23
2
1
0.730366
5hka
2.05
2,016
64N
A
401
ic50
=
0.35
uM
-6.455932
MOAD
ic50=0.35uM
A0A0H2ZD27,A0A0H2ZD27
CFTR inhibitory factor,CFTR inhibitory factor
CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
445.302
5.6057
101.65
6
30
3
4
0.459367
5hka
2.05
2,016
64N
B
401
ic50
=
0.35
uM
-6.455932
MOAD
ic50=0.35uM
A0A0H2ZD27,A0A0H2ZD27
CFTR inhibitory factor,CFTR inhibitory factor
CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
445.302
5.6057
101.65
6
30
3
4
0.459367
5hka
2.05
2,016
64N
C
401
ic50
=
0.35
uM
-6.455932
MOAD
ic50=0.35uM
A0A0H2ZD27,A0A0H2ZD27
CFTR inhibitory factor,CFTR inhibitory factor
CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
445.302
5.6057
101.65
6
30
3
4
0.459367
5hka
2.05
2,016
64N
D
401
ic50
=
0.35
uM
-6.455932
MOAD
ic50=0.35uM
A0A0H2ZD27,A0A0H2ZD27
CFTR inhibitory factor,CFTR inhibitory factor
CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
445.302
5.6057
101.65
6
30
3
4
0.459367
5hkb
1.65
2,016
64L
A
401
ic50
=
2.6
uM
-5.585027
MOAD
ic50=2.6uM
A0A0H2ZD27,A0A0H2ZD27
CFTR Inhibitory Factor (Cif),CFTR Inhibitory Factor (Cif)
CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)[O-])cc2Br)ccc1O
486.136
3.9114
98.69
6
26
2
5
0.604061
5hkb
1.65
2,016
64L
B
401
ic50
=
2.6
uM
-5.585027
MOAD
ic50=2.6uM
A0A0H2ZD27,A0A0H2ZD27
CFTR Inhibitory Factor (Cif),CFTR Inhibitory Factor (Cif)
CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)[O-])cc2Br)ccc1O
486.136
3.9114
98.69
6
26
2
5
0.604061
5hkb
1.65
2,016
64L
C
401
ic50
=
2.6
uM
-5.585027
MOAD
ic50=2.6uM
A0A0H2ZD27,A0A0H2ZD27
CFTR Inhibitory Factor (Cif),CFTR Inhibitory Factor (Cif)
CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)[O-])cc2Br)ccc1O
486.136
3.9114
98.69
6
26
2
5
0.604061
5hkb
1.65
2,016
64L
D
401
ic50
=
2.6
uM
-5.585027
MOAD
ic50=2.6uM
A0A0H2ZD27,A0A0H2ZD27
CFTR Inhibitory Factor (Cif),CFTR Inhibitory Factor (Cif)
CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)[O-])cc2Br)ccc1O
486.136
3.9114
98.69
6
26
2
5
0.604061
5hkg
1.5
2,016
RAP
A
201
kd
=
0.2
nM
-9.69897
BindingDB
Kd=0.200000nM
P68106
Peptidyl-prolyl cis-trans isomerase FKBP1B
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
914.187
6.1806
195.43
6
65
3
13
0.155511
5hkm
2.1
2,016
61Y
A
403
ic50
=
0.013
uM
-7.886057
MOAD
ic50=0.013uM
O15530
3-phosphoinositide-dependent protein kinase 1
CCc1cc(-c2c[nH]c3ncc(-c4cn[nH]c4)cc23)nc(N)n1
305.345
2.5546
109.16
3
23
3
5
0.538651
5hl1
2.4
2,016
63J
A
601
kd
=
92
nM
-7.036212
BindingDB
IC50=5.0nM,Kd=92nM
O94925,O94925,O94925,O94925
Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial
O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
571.585
4.5495
131.88
12
40
2
9
0.236898
5hl1
2.4
2,016
63J
B
601
kd
=
92
nM
-7.036212
BindingDB
IC50=5.0nM,Kd=92nM
O94925,O94925,O94925,O94925
Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial
O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
571.585
4.5495
131.88
12
40
2
9
0.236898
5hln
3.1
2,016
65C
A
501
ic50
=
30
nM
-7.522879
BindingDB
IC50=30nM,EC50=1500nM
P49841
Glycogen synthase kinase-3 beta
Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1
465.348
4.9396
115.2
7
32
3
7
0.331309
5hln
3.1
2,016
65C
B
501
ic50
=
30
nM
-7.522879
BindingDB
IC50=30nM,EC50=1500nM
P49841
Glycogen synthase kinase-3 beta
Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1
465.348
4.9396
115.2
7
32
3
7
0.331309
5hls
2.182
2,016
62G
A
201
ic50
=
0.039
uM
-7.408935
MOAD
ic50=0.039uM
O60885
Bromodomain-containing protein 4
Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=[NH+][C@H]2CC(N)=O
366.828
2.15152
83.09
3
26
2
3
0.74465
5hlw
1.97
2,016
62E
A
1402
ic50
=
23
nM
-7.638272
MOAD
ic50=23.0nM
P08581
Hepatocyte growth factor receptor
CC[N@H+]1CC[C@@H](CCNC(=O)Nc2nc3ccc(Sc4nnc5ccc(-c6cccs6)nn45)cc3s2)CC1
565.774
4.4401
101.54
8
38
3
9
0.25722
5hm0
1.395
2,016
62V
A
201
ic50
=
0.44
uM
-6.356547
MOAD
ic50=0.44uM
O60885
Bromodomain-containing protein 4
Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=[NH+]C2
309.776
2.73502
40
1
22
1
2
0.750618
5hm3
2.25
2,016
649
A
701
ic50
=
6.8
uM
-5.167491
MOAD
ic50=6.8uM
O53580
Long-chain-fatty-acid--AMP ligase FadD32
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
606.702
1.9952
201.01
17
42
4
13
0.1631
5hmh
1.79
2,016
62R
A
201
ic50
=
0.007
uM
-8.154902
MOAD
ic50=0.007uM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)[O-])CC1
755.758
5.6609
115.34
12
52
0
9
0.17201
5hmh
1.79
2,016
62R
B
4000
ic50
=
0.007
uM
-8.154902
MOAD
ic50=0.007uM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)[O-])CC1
755.758
5.6609
115.34
12
52
0
9
0.17201
5hmi
1.74
2,016
62T
A
1001
ic50
=
0.015
uM
-7.823909
MOAD
ic50=0.015uM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
714.729
6.1231
95.44
10
49
1
8
0.253063
5hmi
1.74
2,016
62T
B
1001
ic50
=
0.015
uM
-7.823909
MOAD
ic50=0.015uM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
714.729
6.1231
95.44
10
49
1
8
0.253063
5hmk
2.17
2,016
62Q
A
1001
ic50
=
0.04
uM
-7.39794
MOAD
ic50=0.04uM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCO)CC1
708.7
6.0616
95.44
10
50
1
7
0.256122
5hmk
2.17
2,016
62Q
B
1001
ic50
=
0.04
uM
-7.39794
MOAD
ic50=0.04uM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCO)CC1
708.7
6.0616
95.44
10
50
1
7
0.256122
5hmr
2.0
2,016
FDZ
A
602
ic50
=
35
uM
-4.455932
MOAD
ic50=35.0uM
E3T1W8
Cytokinin dehydrogenase 4
O=C(Nc1cccc(OC(F)(F)F)c1)Nc1cnns1
304.253
3.0807
76.14
3
20
2
5
0.913346
5hmy
2.1
2,016
LNY
A
1003
ic50
=
0.5
uM
-6.30103
MOAD
ic50=0.5uM
Q6YMS4
RNA-directed RNA polymerase NS5
O=C([O-])Cc1cc(CC(=O)[O-])cc(-c2ccc(C#CCO)s2)c1
328.345
-0.6563
100.49
5
23
1
6
0.734791
5hne
2.04
2,016
EL2
A
402
ic50
=
50
nM
-7.30103
MOAD
ic50=50.0nM
O15382,O15382
Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial
CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
538.471
5.1956
88.91
5
34
2
6
0.36597
5hne
2.04
2,016
EL2
B
402
ic50
=
50
nM
-7.30103
MOAD
ic50=50.0nM
O15382,O15382
Branched-chain-amino-acid aminotransferase, mitochondrial,Branched-chain-amino-acid aminotransferase, mitochondrial
CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
538.471
5.1956
88.91
5
34
2
6
0.36597
5hni
1.71
2,016
63B
X
1401
ic50
=
10
nM
-8
MOAD
ic50=10.0nM
P08581
Hepatocyte growth factor receptor
COC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2[nH]1
435.444
4.1362
110.09
4
31
2
8
0.436562
5hni
1.71
2,016
63B
Y
1401
ic50
=
10
nM
-8
MOAD
ic50=10.0nM
P08581
Hepatocyte growth factor receptor
COC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2[nH]1
435.444
4.1362
110.09
4
31
2
8
0.436562
5hnt
2.0
2,017
QAP
A
402
ic50
=
1,700
nM
-5.769551
BindingDB
IC50=1700nM
P42330
Aldo-keto reductase family 1 member C3
O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1
284.311
2.8969
66.76
5
21
2
4
0.503108
5hnt
2.0
2,017
QAP
C
402
ic50
=
1,700
nM
-5.769551
BindingDB
IC50=1700nM
P42330
Aldo-keto reductase family 1 member C3
O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
284.311
2.8969
66.76
5
21
2
4
0.503108
5ho6
1.97
2,016
63K
A
1401
ic50
=
204
nM
-6.69037
MOAD
ic50=204.0nM
P08581
Hepatocyte growth factor receptor
O=C(NCC[NH+]1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
551.653
2.7279
110.77
7
38
3
9
0.285342
5ho7
3.0
2,016
63L
A
701
ic50
=
17,000
nM
-4.769551
BindingDB
IC50=17000nM
O15530
3-phosphoinositide-dependent protein kinase 1
CSc1nn(C(N)=O)c(N)c1C(N)=O
215.238
-0.7871
130.02
2
14
3
6
0.556491
5ho8
2.7
2,016
63E
A
701
ic50
>=
10,000
nM
-5
BindingDB
IC50=>10000nM
O15530
3-phosphoinositide-dependent protein kinase 1
CCCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1
267.336
2.9447
80.48
4
20
2
4
0.761195
5hoa
2.14
2,016
63K
A
1401
ic50
=
64
nM
-7.19382
MOAD
ic50=64.0nM
P08581
Hepatocyte growth factor receptor
O=C(NCC[NH+]1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
551.653
2.7279
110.77
7
38
3
9
0.285342
5hor
2.2
2,016
63K
A
1401
ic50
=
6
nM
-8.221849
MOAD
ic50=6.0nM
P08581
Hepatocyte growth factor receptor
O=C(NCC[NH+]1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
551.653
2.7279
110.77
7
38
3
9
0.285342
5hq0
2.3
2,016
LZ9
A
301
ic50
=
10
nM
-8
MOAD
ic50=10.0nM
P06493
Cyclin-dependent kinase 1
O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
360.295
3.3316
86.88
4
26
3
3
0.666961
5hqx
2.05
2,016
EDZ
A
602
ic50
=
120
uM
-3.920819
MOAD
ic50=120.0uM
E3T1W8
Cytokinin dehydrogenase 4
O=C(Nc1cnns1)Nc1ccccc1CCO
264.31
1.7169
87.14
4
18
3
5
0.784277
5hr5
1.82
2,016
FLC
A
603
ki
=
80
uM
-4.09691
MOAD
Ki=80.0uM
P26285
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
189.099
-5.2526
140.62
5
13
1
7
0.454904
5ht4
1.6
2,017
65J
A
201
ic50
=
511
nM
-6.291579
BindingDB
IC50=511nM
P00374
Dihydrofolate reductase
CCn1c(Sc2cccc(OC)c2)c(C)c2c(N)nc(N)nc21
329.429
3.08382
91.98
4
23
2
7
0.763993
5ht5
1.9
2,017
65H
A
202
ic50
=
1,372
nM
-5.862646
BindingDB
IC50=1372nM
P00374
Dihydrofolate reductase
COc1ccc(Sc2c(C)c3c(N)nc(N)nc3n2C)cc1
315.402
2.60092
91.98
3
22
2
7
0.771612
5htk
2.01
2,016
FLC
A
601
kd
=
80
uM
-4.09691
MOAD
Kd=80.0uM
O60825
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
189.099
-5.2526
140.62
5
13
1
7
0.454904
5htk
2.01
2,016
FLC
B
601
kd
=
80
uM
-4.09691
MOAD
Kd=80.0uM
O60825
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
189.099
-5.2526
140.62
5
13
1
7
0.454904
5htl
1.371
2,016
C2E
A
201
kd
=
0.5
uM
-6.30103
MOAD
Kd=0.5uM
Q9KUV7,Q9KUV7
MSHA biogenesis protein MshE,MSHA biogenesis protein MshE
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1
688.4
-4.3122
355.28
2
46
6
22
0.10841