Datasets:
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HiQBind

Dataset card Data Studio Files
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 Community
PDBID
stringlengths
4
4
Resolution
stringlengths
1
13
Year
int64
1.98k
2.02k
Ligand Name
stringlengths
1
7
Ligand Chain
stringclasses
53 values
Ligand Residue Number
stringlengths
1
9
Binding Affinity Measurement
stringclasses
4 values
Binding Affinity Sign
stringclasses
6 values
Binding Affinity Value
float64
0
500M
Binding Affinity Unit
stringclasses
6 values
Log Binding Affinity
float64
-14
2.97
⌀
Binding Affinity Source
stringclasses
3 values
Binding Affinity Annotation
stringlengths
6
72
Protein UniProtID
stringlengths
6
55
⌀
Protein UniProtName
stringlengths
2
575
⌀
Ligand SMILES
stringlengths
4
352
Ligand MW
float64
44
1.82k
Ligand LogP
float64
-23.01
13.7
Ligand TPSA
float64
0
786
Ligand NumRotBond
int64
0
59
Ligand NumHeavyAtoms
int64
3
120
Ligand NumHDon
int64
0
30
Ligand NumHAcc
int64
0
56
Ligand QED
float64
0.01
0.95
3jun
1.8
2,009
AJD
A
500
kd
=
8.55
uM
-5.068034
MOAD
Kd=8.55uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1cc(Br)ccc1N[C@@H]1CCC[NH2+]C1
299.168
-0.0497
68.77
3
17
2
3
0.822107
3jun
1.8
2,009
AKD
B
600
kd
=
2.63
uM
-5.580044
MOAD
Kd=2.63uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1cc(Br)ccc1N[C@H]1CCC[NH2+]C1
299.168
-0.0497
68.77
3
17
2
3
0.822107
3jun
1.8
2,009
AKD
A
600
kd
=
2.63
uM
-5.580044
MOAD
Kd=2.63uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1cc(Br)ccc1N[C@H]1CCC[NH2+]C1
299.168
-0.0497
68.77
3
17
2
3
0.822107
3juo
2.2
2,009
AJD
B
500
kd
=
8.55
uM
-5.068034
MOAD
Kd=8.55uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1cc(Br)ccc1N[C@@H]1CCC[NH2+]C1
299.168
-0.0497
68.77
3
17
2
3
0.822107
3juo
2.2
2,009
AJD
A
500
kd
=
8.55
uM
-5.068034
MOAD
Kd=8.55uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1cc(Br)ccc1N[C@@H]1CCC[NH2+]C1
299.168
-0.0497
68.77
3
17
2
3
0.822107
3jup
1.9
2,009
AKD
A
500
kd
=
2.63
uM
-5.580044
MOAD
Kd=2.63uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1cc(Br)ccc1N[C@H]1CCC[NH2+]C1
299.168
-0.0497
68.77
3
17
2
3
0.822107
3jup
1.9
2,009
AKD
B
500
kd
=
2.63
uM
-5.580044
MOAD
Kd=2.63uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1cc(Br)ccc1N[C@H]1CCC[NH2+]C1
299.168
-0.0497
68.77
3
17
2
3
0.822107
3juq
1.75
2,009
AKD
A
600
kd
=
2.63
uM
-5.580044
MOAD
Kd=2.63uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1cc(Br)ccc1N[C@H]1CCC[NH2+]C1
299.168
-0.0497
68.77
3
17
2
3
0.822107
3juq
1.75
2,009
AJD
B
500
kd
=
8.55
uM
-5.068034
MOAD
Kd=8.55uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1cc(Br)ccc1N[C@@H]1CCC[NH2+]C1
299.168
-0.0497
68.77
3
17
2
3
0.822107
3juq
1.75
2,009
AKD
B
600
kd
=
2.63
uM
-5.580044
MOAD
Kd=2.63uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1cc(Br)ccc1N[C@H]1CCC[NH2+]C1
299.168
-0.0497
68.77
3
17
2
3
0.822107
3juq
1.75
2,009
AJD
A
500
kd
=
8.55
uM
-5.068034
MOAD
Kd=8.55uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1cc(Br)ccc1N[C@@H]1CCC[NH2+]C1
299.168
-0.0497
68.77
3
17
2
3
0.822107
3jvr
1.76
2,009
AGX
A
901
ki
=
1.89
uM
-5.723538
MOAD
Ki=1.89uM
O14757
Serine/threonine-protein kinase Chk1
C[C@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
350.205
5.1794
67.01
3
23
2
3
0.683963
3jvs
1.9
2,009
AGY
A
900
kd
=
0.29
uM
-6.537602
MOAD
Kd=0.29uM
O14757
Serine/threonine-protein kinase Chk1
CC(C)(C)c1ccc(C(=O)NNC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-]
406.442
4.512
113.37
3
30
3
4
0.438469
3jvx
2.25
2,010
EKB
A
208
ki
=
320
nM
-6.49485
BindingDB
IC50=942nM,Ki=320nM
Q81R22
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
342.399
1.8234
105.51
5
25
2
7
0.798433
3jvx
2.25
2,010
EKB
B
208
ki
=
320
nM
-6.49485
BindingDB
IC50=942nM,Ki=320nM
Q81R22
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
342.399
1.8234
105.51
5
25
2
7
0.798433
3jw3
2.57
2,010
TOP
A
208
ki
=
24,100
nM
-4.617983
BindingDB
Ki=24100nM,IC50=71000nM
Q81R22
Dihydrofolate reductase
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
290.323
1.2576
105.51
5
21
2
7
0.853356
3jw3
2.57
2,010
TOP
B
208
ki
=
24,100
nM
-4.617983
BindingDB
Ki=24100nM,IC50=71000nM
Q81R22
Dihydrofolate reductase
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
290.323
1.2576
105.51
5
21
2
7
0.853356
3jw5
2.89
2,010
TOP
A
208
ki
=
24,100
nM
-4.617983
BindingDB
Ki=24100nM,IC50=71000nM
Q81R22
Dihydrofolate reductase
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
290.323
1.2576
105.51
5
21
2
7
0.853356
3jw5
2.89
2,010
TOP
B
208
ki
=
24,100
nM
-4.617983
BindingDB
Ki=24100nM,IC50=71000nM
Q81R22
Dihydrofolate reductase
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
290.323
1.2576
105.51
5
21
2
7
0.853356
3jwc
2.57
2,010
EKB
A
208
ki
=
320
nM
-6.49485
BindingDB
IC50=942nM,Ki=320nM
Q81R22
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
342.399
1.8234
105.51
5
25
2
7
0.798433
3jwc
2.57
2,010
EKB
B
208
ki
=
320
nM
-6.49485
BindingDB
IC50=942nM,Ki=320nM
Q81R22
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
342.399
1.8234
105.51
5
25
2
7
0.798433
3jwf
2.57
2,010
5WA
A
208
ki
=
4,890
nM
-5.310691
BindingDB
IC50=14500nM,Ki=4890nM
Q81R22
Dihydrofolate reductase
COc1cc([C@@H](O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
344.371
1.06032
125.74
4
25
3
8
0.703018
3jwf
2.57
2,010
5WA
B
208
ki
=
4,890
nM
-5.310691
BindingDB
IC50=14500nM,Ki=4890nM
Q81R22
Dihydrofolate reductase
COc1cc([C@@H](O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
344.371
1.06032
125.74
4
25
3
8
0.703018
3jwk
2.08
2,010
5WB
B
208
ki
=
9,810
nM
-5.008331
BindingDB
IC50=29100nM,Ki=9810nM
Q81R22
Dihydrofolate reductase
COc1cc([C@@H](C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
358.398
1.71442
114.74
5
26
2
8
0.776471
3jwk
2.08
2,010
5WB
A
208
ki
=
9,810
nM
-5.008331
BindingDB
IC50=29100nM,Ki=9810nM
Q81R22
Dihydrofolate reductase
COc1cc([C@@H](C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
358.398
1.71442
114.74
5
26
2
8
0.776471
3jwm
2.57
2,010
5WB
A
208
ki
=
9,810
nM
-5.008331
BindingDB
IC50=29100nM,Ki=9810nM
Q81R22
Dihydrofolate reductase
COc1cc([C@@H](C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
358.398
1.71442
114.74
5
26
2
8
0.776471
3jwm
2.57
2,010
5WB
B
208
ki
=
9,810
nM
-5.008331
BindingDB
IC50=29100nM,Ki=9810nM
Q81R22
Dihydrofolate reductase
COc1cc([C@@H](C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
358.398
1.71442
114.74
5
26
2
8
0.776471
3jws
1.95
2,010
JI4
A
800
ki
=
52.2
nM
-7.282329
MOAD
Ki=52.2nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jws
1.95
2,010
JI4
B
800
ki
=
52.2
nM
-7.282329
MOAD
Ki=52.2nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwt
2.01
2,010
JI5
A
800
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwt
2.01
2,010
JI5
B
800
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwu
1.93
2,010
J11
A
800
ki
=
171
nM
-6.767004
MOAD
Ki=171.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwu
1.93
2,010
J11
B
800
ki
=
171
nM
-6.767004
MOAD
Ki=171.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwv
1.98
2,010
J14
A
800
ki
=
18.9
nM
-7.723538
MOAD
Ki=18.9nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwv
1.98
2,010
J14
B
800
ki
=
18.9
nM
-7.723538
MOAD
Ki=18.9nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jww
2.2
2,010
JI4
A
800
ki
=
26,400
nM
-4.578396
MOAD
Ki=26400.0nM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jww
2.2
2,010
JI4
B
800
ki
=
26,400
nM
-4.578396
MOAD
Ki=26400.0nM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwx
2.0
2,010
JI5
A
800
ki
=
20,300
nM
-4.692504
MOAD
Ki=20300.0nM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwx
2.0
2,010
JI5
B
800
ki
=
20,300
nM
-4.692504
MOAD
Ki=20300.0nM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwy
2.24
2,010
J11
B
800
ki
=
34,500
nM
-4.462181
MOAD
Ki=34500.0nM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwy
2.24
2,010
J11
A
800
ki
=
34,500
nM
-4.462181
MOAD
Ki=34500.0nM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwz
2.4
2,010
J14
B
800
ki
=
57,100
nM
-4.243364
MOAD
Ki=57100.0nM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jwz
2.4
2,010
J14
A
800
ki
=
57,100
nM
-4.243364
MOAD
Ki=57100.0nM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx0
2.2
2,010
JI4
A
800
ki
=
1,190
nM
-5.924453
MOAD
Ki=1190.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx0
2.2
2,010
JI4
B
800
ki
=
1,190
nM
-5.924453
MOAD
Ki=1190.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx1
2.0
2,010
JI5
A
800
ki
=
290
nM
-6.537602
MOAD
Ki=290.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx1
2.0
2,010
JI5
B
800
ki
=
290
nM
-6.537602
MOAD
Ki=290.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx2
2.1
2,010
JI4
A
800
ki
=
1,190
nM
-5.924453
MOAD
Ki=1190.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx2
2.1
2,010
JI4
B
800
ki
=
1,190
nM
-5.924453
MOAD
Ki=1190.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx3
1.95
2,010
JI5
A
800
ki
=
180
nM
-6.744727
MOAD
Ki=180.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx3
1.95
2,010
JI5
B
800
ki
=
180
nM
-6.744727
MOAD
Ki=180.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx4
2.26
2,010
J11
A
800
ki
=
16,100,000
nM
-1.793174
BindingDB
Ki=16100000nM,IC50=100nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx4
2.26
2,010
J11
B
800
ki
=
16,100,000
nM
-1.793174
BindingDB
Ki=16100000nM,IC50=100nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx5
2.15
2,010
J14
A
800
ki
=
26,600,000
nM
-1.575118
BindingDB
Ki=26600000nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx5
2.15
2,010
J14
B
800
ki
=
26,600,000
nM
-1.575118
BindingDB
Ki=26600000nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx6
2.35
2,010
JI5
B
800
ki
=
2,180
nM
-5.661544
MOAD
Ki=2180.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jx6
2.35
2,010
JI5
A
800
ki
=
2,180
nM
-5.661544
MOAD
Ki=2180.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]CCc2cccc(F)c2)c1
374.528
-1.41488
88.74
9
27
4
2
0.4063
3jxw
2.8
2,009
LXG
A
1000
ki
=
1
nM
-9
BindingDB
Ki=1nM
P11309
Proto-oncogene serine/threonine-protein kinase Pim-1
C[NH+](C)Cc1nc2c(sc3ccc(/C=C/C4CC4)cc32)c(=O)[nH]1
326.445
2.2055
50.19
4
23
2
3
0.772181
3jy0
2.4
2,009
LYG
A
1000
ki
=
5
nM
-8.30103
BindingDB
Ki=5nM
P11309
Proto-oncogene serine/threonine-protein kinase Pim-1
O=c1[nH]c(C[N@@H+]2CC[C@H](O)C2)nc2c1sc1ccc(Cl)cc12
336.824
0.9407
70.42
2
22
3
4
0.652086
3jy9
2.1
2,009
JZH
A
1
ki
=
0.001
uM
-9
MOAD
Ki=0.001uM
O60674
Tyrosine-protein kinase JAK2
O=C1Nc2ccccc2-c2ccnc3[nH]cc(c23)[C@@H]1c1ccc(O)cc1
341.37
4.0195
78.01
1
26
3
3
0.489213
3jya
2.1
2,009
LWG
A
1000
ki
=
130.1
nM
-6.885723
BindingDB
Ki=130.1nM
P11309
Proto-oncogene serine/threonine-protein kinase Pim-1
O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
271.128
3.4446
45.75
0
16
1
3
0.680292
3jyj
1.87
2,010
JZI
A
301
ki
=
1.8
uM
-5.744727
MOAD
Ki=1.8uM
Q13526
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
O=C(N[C@H](C/C=C/c1ccccc1)C(=O)[O-])c1ccc2ccccc2c1
344.39
2.7916
69.23
6
26
1
3
0.74747
3jyj
1.87
2,010
JZI
B
302
ki
=
1.8
uM
-5.744727
MOAD
Ki=1.8uM
Q13526
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
O=C(N[C@H](C/C=C/c1ccccc1)C(=O)[O-])c1ccc2ccccc2c1
344.39
2.7916
69.23
6
26
1
3
0.74747
3jzb
2.007
2,009
4HY
A
1
ic50
~
0.1
nM
-10
MOAD
ic50~0.1nM
P10827
THRA protein
O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
620.926
3.2907
69.59
4
21
1
4
0.533252
3jzc
2.5
2,009
4HY
A
1
ic50
~
1
nM
-9
MOAD
ic50~1.0nM
P10828
Thyroid hormone receptor beta
O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
620.926
3.2907
69.59
4
21
1
4
0.533252
3jzf
2.13
2,009
JZK
B
466
ic50
=
5
uM
-5.30103
MOAD
ic50=5.0uM
P24182
Biotin carboxylase
NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2CC1CCCCC1
396.922
4.981
72.94
6
28
2
4
0.616583
3jzi
2.31
2,009
JZL
A
466
ic50
=
5
uM
-5.30103
MOAD
ic50=5.0uM
P24182
Biotin carboxylase
NC(=O)c1cc(N)c2c(c1)nc(NCc1ccccc1Cl)n2C[C@@H]1CCCCC[C@@H]1O
441.963
3.9241
119.19
6
31
4
6
0.341093
3jzi
2.31
2,009
JZL
B
466
ic50
=
5
uM
-5.30103
MOAD
ic50=5.0uM
P24182
Biotin carboxylase
NC(=O)c1cc(N)c2c(c1)nc(NCc1ccccc1Cl)n2C[C@@H]1CCCCC[C@@H]1O
441.963
3.9241
119.19
6
31
4
6
0.341093
3jzk
2.1
2,009
YIN
A
1
ic50
=
1.23
uM
-5.910095
MOAD
ic50=1.23uM
Q00987
E3 ubiquitin-protein ligase Mdm2
Brc1ccc([C@H]2C3=C([NH+]=C4NC=NN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1
537.235
4.0964
50.83
2
31
2
4
0.518315
3k02
1.55
2,010
TXT
A
405
kd
=
10
uM
-5
MOAD
Kd=10.0uM
B0B0V1
Acarbose/maltose binding protein GacH
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O
808.757
-11.7665
404.9
12
55
17
23
0.081382
3k05
1.33
2,010
SEP-NH2
D
139-143
ki
=
51
uM
-4.29243
MOAD
Ki=51.0uM
Q14676,Q14676
Mediator of DNA damage checkpoint protein 1,Mediator of DNA damage checkpoint protein 1
NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
602.494
-6.8742
333.9
18
41
7
12
0.077076
3k05
1.33
2,010
SEP-NH2
C
139-143
ki
=
51
uM
-4.29243
MOAD
Ki=51.0uM
Q14676,Q14676
Mediator of DNA damage checkpoint protein 1,Mediator of DNA damage checkpoint protein 1
NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
602.494
-6.8742
333.9
18
41
7
12
0.077076
3k23
3.0
2,009
JZN
C
3
ic50
=
6.3
nM
-8.200659
BindingDB
IC50=6.3nM
P04150,P04150
Glucocorticoid receptor,Glucocorticoid receptor
COc1ccc(F)cc1C(C)(C)C[C@@](O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N2CCC[C@@H]2C(N)=O)c1)C(F)(F)F
655.693
5.64472
122.71
10
47
3
7
0.190135
3k23
3.0
2,009
JZN
A
1
ic50
=
6.3
nM
-8.200659
BindingDB
IC50=6.3nM
P04150
Glucocorticoid receptor
COc1ccc(F)cc1C(C)(C)C[C@@](O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N2CCC[C@@H]2C(N)=O)c1)C(F)(F)F
655.693
5.64472
122.71
10
47
3
7
0.190135
3k23
3.0
2,009
JZN
B
2
ic50
=
6.3
nM
-8.200659
BindingDB
IC50=6.3nM
P04150,P04150
Glucocorticoid receptor,Glucocorticoid receptor
COc1ccc(F)cc1C(C)(C)C[C@@](O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N2CCC[C@@H]2C(N)=O)c1)C(F)(F)F
655.693
5.64472
122.71
10
47
3
7
0.190135
3k2f
1.98
2,009
NKX
A
264
ki
=
63
nM
-7.200659
MOAD
Ki=63.0nM
P00918
Carbonic anhydrase 2
CCN(C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
532.531
0.2462
228.58
10
33
1
13
0.315509
3k2p
2.04
2,010
JTH
A
1001
kd
=
6
uM
-5.221849
MOAD
Kd=6.0uM
P03366,P03366
Reverse Transcriptase,Reverse Transcriptase
CC(C)c1ccc(O)c(=O)c(O)c1
180.203
1.5814
57.53
1
13
2
3
0.689429
3k2p
2.04
2,010
JTH
B
1001
kd
=
6
uM
-5.221849
MOAD
Kd=6.0uM
P03366,P03366
Reverse Transcriptase,Reverse Transcriptase
CC(C)c1ccc(O)c(=O)c(O)c1
180.203
1.5814
57.53
1
13
2
3
0.689429
3k37
2.0
2,010
BCZ
A
468
ki
=
1.2
nM
-8.920819
MOAD
Ki=1.2nM
Q3S340,Q3S340
Neuraminidase,Neuraminidase
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)[O-])C[C@H]1NC(N)=[NH2+]
328.413
-3.2938
153.1
7
23
5
4
0.243729
3k37
2.0
2,010
BCZ
B
468
ki
=
1.2
nM
-8.920819
MOAD
Ki=1.2nM
Q3S340,Q3S340
Neuraminidase,Neuraminidase
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)[O-])C[C@H]1NC(N)=[NH2+]
328.413
-3.2938
153.1
7
23
5
4
0.243729
3k3b
2.4
2,009
L31
A
371
ic50
=
0.2
uM
-6.69897
MOAD
ic50=0.2uM
P52732,P52732
Kinesin-like protein KIF11,Kinesin-like protein KIF11
CC(=O)N1CCc2c([nH]c3ccc(C)cc23)[C@H]1c1cccc(O)c1
320.392
3.67592
56.33
1
24
2
2
0.71849
3k3b
2.4
2,009
L31
B
372
ic50
=
0.2
uM
-6.69897
MOAD
ic50=0.2uM
P52732
Kinesin-like protein KIF11
CC(=O)N1CCc2c([nH]c3ccc(C)cc23)[C@H]1c1cccc(O)c1
320.392
3.67592
56.33
1
24
2
2
0.71849
3k3g
2.4
2,009
MMU
A
348
ic50
=
1.4
mM
-2.853872
MOAD
ic50=1.4mM
Q72CX3
Urea transporter
CNC(=O)NC
88.11
-0.4548
41.13
0
6
2
1
0.413272
3k3g
2.4
2,009
MMU
A
347
ic50
=
1.4
mM
-2.853872
MOAD
ic50=1.4mM
Q72CX3
Urea transporter
CNC(=O)NC
88.11
-0.4548
41.13
0
6
2
1
0.413272
3k3i
1.7
2,009
JZJ
A
1
ic50
=
1,900
nM
-5.721246
BindingDB
IC50=1900nM
Q16539
Mitogen-activated protein kinase 14
Brc1ccc(-c2c[nH]c([C@@H]3Cc4ccccc4C[NH2+]3)n2)cc1
355.259
3.2
45.29
2
22
2
1
0.728675
3k3j
1.995
2,009
F4C
A
361
ic50
=
2,400
nM
-5.619789
BindingDB
IC50=2.4e+3nM
Q16539
Mitogen-activated protein kinase 14
O=C(NCc1ccccc1C(F)(F)F)c1cc(-c2ccncc2)nn(-c2ccc(F)cc2)c1=O
468.41
4.3824
76.88
5
34
1
5
0.441277
3k41
1.9
2,009
M6D
A
500
kd
=
150
mM
-0.823909
MOAD
Kd=150.0mM
P11456,P11456
Cation-dependent mannose-6-phosphate receptor,Cation-dependent mannose-6-phosphate receptor
O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
258.119
-4.3684
162.57
3
16
4
9
0.365942
3k41
1.9
2,009
M6D
B
501
kd
=
150
mM
-0.823909
MOAD
Kd=150.0mM
P11456
Cation-dependent mannose-6-phosphate receptor
O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
258.119
-4.3684
162.57
3
16
4
9
0.365942
3k47
2.05
2,009
D09
A
188
ic50
=
14.5
uM
-4.838632
MOAD
ic50=14.5uM
P00375
Dihydrofolate reductase
COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12
296.33
2.9563
100.19
3
22
2
6
0.770337
3k4d
2.393
2,010
EVA
A
604
ki
=
7,750
nM
-5.110698
MOAD
Ki=7750.0nM
P05804
Beta-glucuronidase
O=C([O-])[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O
190.131
-4.6826
129.92
1
13
4
6
0.328518
3k4d
2.393
2,010
EVA
B
604
ki
=
7,750
nM
-5.110698
MOAD
Ki=7750.0nM
P05804
Beta-glucuronidase
O=C([O-])[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O
190.131
-4.6826
129.92
1
13
4
6
0.328518
3k4q
2.2
2,010
IHS
A
500
ki
=
4.6
uM
-5.337242
MOAD
Ki=4.6uM
P34752
3-phytase A
O=S(=O)([O-])O[C@H]1[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]
654.492
-6.9276
398.58
12
36
0
24
0.139193
3k4q
2.2
2,010
IHS
B
500
ki
=
4.6
uM
-5.337242
MOAD
Ki=4.6uM
P34752
3-phytase A
O=S(=O)([O-])O[C@H]1[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]
654.492
-6.9276
398.58
12
36
0
24
0.139193
3k54
1.94
2,010
1N1
A
1
kd
=
1.4
nM
-8.853872
BindingDB
Kd=1.4nM,IC50=3.0nM
Q06187
Tyrosine-protein kinase BTK
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1
489.025
1.89644
107.71
7
33
4
8
0.402025
3k5c
2.12
2,010
0BI
A
387
ic50
=
17
nM
-7.769551
MOAD
ic50=17.0nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
572.77
4.4956
96.43
8
42
4
5
0.318999
3k5c
2.12
2,010
0BI
B
387
ic50
=
17
nM
-7.769551
MOAD
ic50=17.0nM
P56817
Beta-secretase 1
COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
572.77
4.4956
96.43
8
42
4
5
0.318999
3k5c
2.12
2,010
0BI
C
387
ic50
=
17
nM
-7.769551
MOAD
ic50=17.0nM
P56817
Beta-secretase 1
COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
572.77
4.4956
96.43
8
42
4
5
0.318999
3k5d
2.9
2,010
XLI
A
393
ic50
=
53
nM
-7.275724
BindingDB
IC50=53nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
544.803
2.6094
136.63
19
37
5
6
0.158625
3k5d
2.9
2,010
XLI
B
393
ic50
=
53
nM
-7.275724
BindingDB
IC50=53nM
P56817
Beta-secretase 1
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
544.803
2.6094
136.63
19
37
5
6
0.158625
3k5d
2.9
2,010
XLI
C
393
ic50
=
53
nM
-7.275724
BindingDB
IC50=53nM
P56817
Beta-secretase 1
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
544.803
2.6094
136.63
19
37
5
6
0.158625