Datasets:
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HiQBind

Dataset card Data Studio Files
xet
 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
5vsd
1.85
2,017
9HJ
A
3006
kd
=
57
nM
-7.244125
MOAD
Kd=57.0nM
Q9H9B1
Histone-lysine N-methyltransferase EHMT1
CCCN(C)c1nc(N[C@H]2CC[N@H+](C)CC2)c2cc(OC)c(OC)cc2n1
374.509
1.5822
63.95
7
27
2
6
0.767303
5vsd
1.85
2,017
9HJ
B
3006
kd
=
57
nM
-7.244125
MOAD
Kd=57.0nM
Q9H9B1
Histone-lysine N-methyltransferase EHMT1
CCCN(C)c1nc(N[C@H]2CC[N@H+](C)CC2)c2cc(OC)c(OC)cc2n1
374.509
1.5822
63.95
7
27
2
6
0.767303
5vse
1.6
2,017
9HG
A
1506
kd
=
1,070
nM
-5.970616
MOAD
Kd=1070.0nM
Q96KQ7
Histone-lysine N-methyltransferase EHMT2
COc1cc2nc(N(C)C3CCCC3)nc(N[C@H]3CC[N@H+](C)CC3)c2cc1OC
400.547
2.1148
63.95
6
29
2
6
0.774483
5vse
1.6
2,017
9HG
B
1506
kd
=
1,070
nM
-5.970616
MOAD
Kd=1070.0nM
Q96KQ7
Histone-lysine N-methyltransferase EHMT2
COc1cc2nc(N(C)C3CCCC3)nc(N[C@H]3CC[N@H+](C)CC3)c2cc1OC
400.547
2.1148
63.95
6
29
2
6
0.774483
5vsf
1.7
2,017
9HG
A
3006
kd
=
94
nM
-7.026872
MOAD
Kd=94.0nM
Q9H9B1
Histone-lysine N-methyltransferase EHMT1
COc1cc2nc(N(C)C3CCCC3)nc(N[C@H]3CC[N@H+](C)CC3)c2cc1OC
400.547
2.1148
63.95
6
29
2
6
0.774483
5vsf
1.7
2,017
9HG
B
3006
kd
=
94
nM
-7.026872
MOAD
Kd=94.0nM
Q9H9B1
Histone-lysine N-methyltransferase EHMT1
COc1cc2nc(N(C)C3CCCC3)nc(N[C@H]3CC[N@H+](C)CC3)c2cc1OC
400.547
2.1148
63.95
6
29
2
6
0.774483
5vua
2.2
2,017
8GX
B
403
ic50
=
92
nM
-7.036212
MOAD
ic50=92.0nM
P11309
Serine/threonine-protein kinase pim-1
COc1ccc2c(c1CN1CC[NH2+]CC1)O/C(=C\c1c[nH]c3cnccc13)C2=O
391.451
1.5667
84.06
4
29
2
5
0.659825
5vub
2.0
2,017
8GU
B
402
ic50
=
447
nM
-6.349692
MOAD
ic50=447.0nM
P11309
Serine/threonine-protein kinase pim-1
COc1ccc2c(c1CN1CC[NH2+]CC1)O/C(=C\c1c[nH]c3cccnc13)C2=O
391.451
1.5667
84.06
4
29
2
5
0.659825
5vuc
2.0
2,017
8GR
B
402
ic50
=
2
nM
-8.69897
MOAD
ic50=2.0nM
P11309
Serine/threonine-protein kinase pim-1
COc1ccc2c(c1CN1CC[NH2+]CC1)O/C(=C\c1c[nH]c3ccccc13)C2=O
390.463
2.1717
71.17
4
29
2
4
0.670133
5vui
2.06
2,017
M62
A
803
ki
=
0.575
uM
-6.240332
MOAD
Ki=0.575uM
P29476
Nitric oxide synthase, brain
Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1
267.307
3.5682
50.94
3
20
2
3
0.762409
5vui
2.06
2,017
M62
B
803
ki
=
0.575
uM
-6.240332
MOAD
Ki=0.575uM
P29476
Nitric oxide synthase, brain
Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1
267.307
3.5682
50.94
3
20
2
3
0.762409
5vuj
1.952
2,017
JHT
A
803
ki
=
0.421
uM
-6.375718
MOAD
Ki=0.421uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1cccc(C[NH2+]Cc2ccc3ccc(N)nc3c2)c1
307.421
2.1466
58.76
5
23
2
3
0.759133
5vuj
1.952
2,017
JHT
B
803
ki
=
0.421
uM
-6.375718
MOAD
Ki=0.421uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1cccc(C[NH2+]Cc2ccc3ccc(N)nc3c2)c1
307.421
2.1466
58.76
5
23
2
3
0.759133
5vuk
1.95
2,017
9P1
A
803
ki
=
0.522
uM
-6.282329
MOAD
Ki=0.522uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1ccc(C[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
307.421
2.1466
58.76
5
23
2
3
0.759133
5vuk
1.95
2,017
9P1
B
803
ki
=
0.522
uM
-6.282329
MOAD
Ki=0.522uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1ccc(C[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
307.421
2.1466
58.76
5
23
2
3
0.759133
5vul
2.0
2,017
P64
A
803
ki
=
0.036
uM
-7.443697
MOAD
Ki=0.036uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
321.448
2.1891
58.76
6
24
2
3
0.684329
5vul
2.0
2,017
P64
B
803
ki
=
0.036
uM
-7.443697
MOAD
Ki=0.036uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
321.448
2.1891
58.76
6
24
2
3
0.684329
5vum
2.1
2,017
XH8
A
803
ki
=
0.038
uM
-7.420216
MOAD
Ki=0.038uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Nc1ccc2ccc(C[NH2+]CCCc3cccnc3)cc2n1
293.394
1.9082
68.41
6
22
2
3
0.682156
5vum
2.1
2,017
XH8
B
803
ki
=
0.038
uM
-7.420216
MOAD
Ki=0.038uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Nc1ccc2ccc(C[NH2+]CCCc3cccnc3)cc2n1
293.394
1.9082
68.41
6
22
2
3
0.682156
5vun
1.745
2,017
9OM
A
803
ki
=
0.09
uM
-7.045757
MOAD
Ki=0.09uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1ccncc1CCC[NH2+]Cc1ccc2ccc(N)nc2c1
307.421
2.21662
68.41
6
23
2
3
0.686137
5vun
1.745
2,017
9OM
B
803
ki
=
0.09
uM
-7.045757
MOAD
Ki=0.09uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1ccncc1CCC[NH2+]Cc1ccc2ccc(N)nc2c1
307.421
2.21662
68.41
6
23
2
3
0.686137
5vuo
1.8
2,017
9OS
A
803
ki
=
0.05
uM
-7.30103
MOAD
Ki=0.05uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
COc1ccncc1CCC[NH2+]Cc1ccc2ccc(N)nc2c1
323.42
1.9168
77.64
7
24
2
4
0.651255
5vuo
1.8
2,017
9OS
B
803
ki
=
0.05
uM
-7.30103
MOAD
Ki=0.05uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
COc1ccncc1CCC[NH2+]Cc1ccc2ccc(N)nc2c1
323.42
1.9168
77.64
7
24
2
4
0.651255
5vup
1.94
2,017
9P4
A
804
ki
=
0.216
uM
-6.665546
MOAD
Ki=0.216uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Nc1ccc2ccc(C[NH2+]CCCc3cncc(F)c3)cc2n1
311.384
2.0473
68.41
6
23
2
3
0.684636
5vup
1.94
2,017
9P4
B
803
ki
=
0.216
uM
-6.665546
MOAD
Ki=0.216uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Nc1ccc2ccc(C[NH2+]CCCc3cncc(F)c3)cc2n1
311.384
2.0473
68.41
6
23
2
3
0.684636
5vuq
2.002
2,017
P94
A
803
ki
=
0.037
uM
-7.431798
MOAD
Ki=0.037uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
N#Cc1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
303.389
1.99478
79.31
5
23
2
3
0.707488
5vuq
2.002
2,017
P94
B
803
ki
=
0.037
uM
-7.431798
MOAD
Ki=0.037uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
N#Cc1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
303.389
1.99478
79.31
5
23
2
3
0.707488
5vur
1.97
2,017
9P7
A
803
ki
=
0.021
uM
-7.677781
MOAD
Ki=0.021uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)ccc1C#N
317.416
2.3032
79.31
5
24
2
3
0.708707
5vur
1.97
2,017
9P7
B
803
ki
=
0.021
uM
-7.677781
MOAD
Ki=0.021uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)ccc1C#N
317.416
2.3032
79.31
5
24
2
3
0.708707
5vus
1.95
2,017
9PM
A
803
ki
=
0.031
uM
-7.508638
MOAD
Ki=0.031uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
N#Cc1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1Cl
337.834
2.64818
79.31
5
24
2
3
0.702333
5vus
1.95
2,017
9PM
B
803
ki
=
0.031
uM
-7.508638
MOAD
Ki=0.031uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
N#Cc1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1Cl
337.834
2.64818
79.31
5
24
2
3
0.702333
5vut
2.0
2,017
9OG
A
803
ki
=
0.019
uM
-7.721246
MOAD
Ki=0.019uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc2cc(C[NH2+]CCc3ccc(C#N)cc3)ccc12
317.416
2.3032
79.31
5
24
2
3
0.708707
5vut
2.0
2,017
9OG
B
803
ki
=
0.019
uM
-7.721246
MOAD
Ki=0.019uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc2cc(C[NH2+]CCc3ccc(C#N)cc3)ccc12
317.416
2.3032
79.31
5
24
2
3
0.708707
5vuu
1.96
2,017
9OJ
A
805
ki
=
0.025
uM
-7.60206
MOAD
Ki=0.025uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(CC[NH2+]Cc2ccc3c(C)cc(N)nc3c2)ccc1C#N
331.443
2.61162
79.31
5
25
2
3
0.705387
5vuu
1.96
2,017
9OJ
B
803
ki
=
0.025
uM
-7.60206
MOAD
Ki=0.025uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(CC[NH2+]Cc2ccc3c(C)cc(N)nc3c2)ccc1C#N
331.443
2.61162
79.31
5
25
2
3
0.705387
5vuv
1.983
2,017
M62
A
803
ki
=
0.768
uM
-6.114639
MOAD
Ki=0.768uM
P29475
Nitric oxide synthase, brain
Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1
267.307
3.5682
50.94
3
20
2
3
0.762409
5vuv
1.983
2,017
M62
B
803
ki
=
0.768
uM
-6.114639
MOAD
Ki=0.768uM
P29475
Nitric oxide synthase, brain
Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1
267.307
3.5682
50.94
3
20
2
3
0.762409
5vuw
2.03
2,017
JHT
A
803
ki
=
1.02
uM
-5.9914
MOAD
Ki=1.02uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1cccc(C[NH2+]Cc2ccc3ccc(N)nc3c2)c1
307.421
2.1466
58.76
5
23
2
3
0.759133
5vuw
2.03
2,017
JHT
B
803
ki
=
1.02
uM
-5.9914
MOAD
Ki=1.02uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1cccc(C[NH2+]Cc2ccc3ccc(N)nc3c2)c1
307.421
2.1466
58.76
5
23
2
3
0.759133
5vux
2.3
2,017
9P1
A
803
ki
=
0.764
uM
-6.116907
MOAD
Ki=0.764uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1ccc(C[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
307.421
2.1466
58.76
5
23
2
3
0.759133
5vux
2.3
2,017
9P1
B
803
ki
=
0.764
uM
-6.116907
MOAD
Ki=0.764uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1ccc(C[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
307.421
2.1466
58.76
5
23
2
3
0.759133
5vuy
2.154
2,017
P64
A
803
ki
=
0.274
uM
-6.562249
MOAD
Ki=0.274uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
321.448
2.1891
58.76
6
24
2
3
0.684329
5vuy
2.154
2,017
P64
B
803
ki
=
0.274
uM
-6.562249
MOAD
Ki=0.274uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CN(C)c1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
321.448
2.1891
58.76
6
24
2
3
0.684329
5vuz
1.97
2,017
XH8
A
803
ki
=
0.108
uM
-6.966576
MOAD
Ki=0.108uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Nc1ccc2ccc(C[NH2+]CCCc3cccnc3)cc2n1
293.394
1.9082
68.41
6
22
2
3
0.682156
5vuz
1.97
2,017
XH8
B
803
ki
=
0.108
uM
-6.966576
MOAD
Ki=0.108uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Nc1ccc2ccc(C[NH2+]CCCc3cccnc3)cc2n1
293.394
1.9082
68.41
6
22
2
3
0.682156
5vv0
1.8
2,017
9OM
A
803
ki
=
0.13
uM
-6.886057
MOAD
Ki=0.13uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1ccncc1CCC[NH2+]Cc1ccc2ccc(N)nc2c1
307.421
2.21662
68.41
6
23
2
3
0.686137
5vv0
1.8
2,017
9OM
B
803
ki
=
0.13
uM
-6.886057
MOAD
Ki=0.13uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1ccncc1CCC[NH2+]Cc1ccc2ccc(N)nc2c1
307.421
2.21662
68.41
6
23
2
3
0.686137
5vv1
1.95
2,017
9OS
A
803
ki
=
0.073
uM
-7.136677
MOAD
Ki=0.073uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
COc1ccncc1CCC[NH2+]Cc1ccc2ccc(N)nc2c1
323.42
1.9168
77.64
7
24
2
4
0.651255
5vv1
1.95
2,017
9OS
B
803
ki
=
0.073
uM
-7.136677
MOAD
Ki=0.073uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
COc1ccncc1CCC[NH2+]Cc1ccc2ccc(N)nc2c1
323.42
1.9168
77.64
7
24
2
4
0.651255
5vv2
2.0
2,017
9P4
A
803
ki
=
0.164
uM
-6.785156
MOAD
Ki=0.164uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Nc1ccc2ccc(C[NH2+]CCCc3cncc(F)c3)cc2n1
311.384
2.0473
68.41
6
23
2
3
0.684636
5vv2
2.0
2,017
9P4
B
803
ki
=
0.164
uM
-6.785156
MOAD
Ki=0.164uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Nc1ccc2ccc(C[NH2+]CCCc3cncc(F)c3)cc2n1
311.384
2.0473
68.41
6
23
2
3
0.684636
5vv3
2.18
2,017
P94
A
803
ki
=
0.032
uM
-7.49485
MOAD
Ki=0.032uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
N#Cc1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
303.389
1.99478
79.31
5
23
2
3
0.707488
5vv3
2.18
2,017
P94
B
803
ki
=
0.032
uM
-7.49485
MOAD
Ki=0.032uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
N#Cc1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
303.389
1.99478
79.31
5
23
2
3
0.707488
5vv4
2.1
2,017
9P7
A
803
ki
=
0.02
uM
-7.69897
MOAD
Ki=0.02uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)ccc1C#N
317.416
2.3032
79.31
5
24
2
3
0.708707
5vv4
2.1
2,017
9P7
B
803
ki
=
0.02
uM
-7.69897
MOAD
Ki=0.02uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)ccc1C#N
317.416
2.3032
79.31
5
24
2
3
0.708707
5vv5
2.15
2,017
9OJ
A
803
ki
=
0.03
uM
-7.522879
MOAD
Ki=0.03uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(CC[NH2+]Cc2ccc3c(C)cc(N)nc3c2)ccc1C#N
331.443
2.61162
79.31
5
25
2
3
0.705387
5vv5
2.15
2,017
9OJ
B
803
ki
=
0.03
uM
-7.522879
MOAD
Ki=0.03uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(CC[NH2+]Cc2ccc3c(C)cc(N)nc3c2)ccc1C#N
331.443
2.61162
79.31
5
25
2
3
0.705387
5vv6
2.0
2,017
P64
A
503
ki
=
1.57
uM
-5.8041
MOAD
Ki=1.57uM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
CN(C)c1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
321.448
2.1891
58.76
6
24
2
3
0.684329
5vv6
2.0
2,017
P64
B
503
ki
=
1.57
uM
-5.8041
MOAD
Ki=1.57uM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
CN(C)c1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
321.448
2.1891
58.76
6
24
2
3
0.684329
5vv7
2.2
2,017
XH8
A
503
ki
=
1.04
uM
-5.982967
MOAD
Ki=1.04uM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Nc1ccc2ccc(C[NH2+]CCCc3cccnc3)cc2n1
293.394
1.9082
68.41
6
22
2
3
0.682156
5vv7
2.2
2,017
XH8
B
503
ki
=
1.04
uM
-5.982967
MOAD
Ki=1.04uM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Nc1ccc2ccc(C[NH2+]CCCc3cccnc3)cc2n1
293.394
1.9082
68.41
6
22
2
3
0.682156
5vv9
2.5
2,017
9OG
A
503
ki
=
1.22
uM
-5.91364
MOAD
Ki=1.22uM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc2cc(C[NH2+]CCc3ccc(C#N)cc3)ccc12
317.416
2.3032
79.31
5
24
2
3
0.708707
5vv9
2.5
2,017
9OG
B
503
ki
=
1.22
uM
-5.91364
MOAD
Ki=1.22uM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc2cc(C[NH2+]CCc3ccc(C#N)cc3)ccc12
317.416
2.3032
79.31
5
24
2
3
0.708707
5vva
2.55
2,017
9OJ
A
503
ki
=
468
nM
-6.329754
BindingDB
Ki=468nM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(CC[NH2+]Cc2ccc3c(C)cc(N)nc3c2)ccc1C#N
331.443
2.61162
79.31
5
25
2
3
0.705387
5vva
2.55
2,017
9OJ
B
503
ki
=
468
nM
-6.329754
BindingDB
Ki=468nM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(CC[NH2+]Cc2ccc3c(C)cc(N)nc3c2)ccc1C#N
331.443
2.61162
79.31
5
25
2
3
0.705387
5vvb
2.15
2,017
9P7
A
503
ki
=
2,080
nM
-5.681937
BindingDB
Ki=2080nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)ccc1C#N
317.416
2.3032
79.31
5
24
2
3
0.708707
5vvb
2.15
2,017
9P7
B
503
ki
=
2,080
nM
-5.681937
BindingDB
Ki=2080nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)ccc1C#N
317.416
2.3032
79.31
5
24
2
3
0.708707
5vvb
2.15
2,017
9P7
C
503
ki
=
2,080
nM
-5.681937
BindingDB
Ki=2080nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)ccc1C#N
317.416
2.3032
79.31
5
24
2
3
0.708707
5vvb
2.15
2,017
9P7
D
503
ki
=
2,080
nM
-5.681937
BindingDB
Ki=2080nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)ccc1C#N
317.416
2.3032
79.31
5
24
2
3
0.708707
5vvc
2.4
2,017
9OJ
A
503
ki
=
5,760
nM
-5.239578
BindingDB
Ki=5760nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(CC[NH2+]Cc2ccc3c(C)cc(N)nc3c2)ccc1C#N
331.443
2.61162
79.31
5
25
2
3
0.705387
5vvc
2.4
2,017
9OJ
B
503
ki
=
5,760
nM
-5.239578
BindingDB
Ki=5760nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(CC[NH2+]Cc2ccc3c(C)cc(N)nc3c2)ccc1C#N
331.443
2.61162
79.31
5
25
2
3
0.705387
5vvc
2.4
2,017
9OJ
C
503
ki
=
5,760
nM
-5.239578
BindingDB
Ki=5760nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(CC[NH2+]Cc2ccc3c(C)cc(N)nc3c2)ccc1C#N
331.443
2.61162
79.31
5
25
2
3
0.705387
5vvc
2.4
2,017
9OJ
D
503
ki
=
5,760
nM
-5.239578
BindingDB
Ki=5760nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(CC[NH2+]Cc2ccc3c(C)cc(N)nc3c2)ccc1C#N
331.443
2.61162
79.31
5
25
2
3
0.705387
5vvd
2.25
2,017
9OG
A
503
ki
=
5,790
nM
-5.237321
BindingDB
Ki=5790nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc2cc(C[NH2+]CCc3ccc(C#N)cc3)ccc12
317.416
2.3032
79.31
5
24
2
3
0.708707
5vvd
2.25
2,017
9OG
B
503
ki
=
5,790
nM
-5.237321
BindingDB
Ki=5790nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc2cc(C[NH2+]CCc3ccc(C#N)cc3)ccc12
317.416
2.3032
79.31
5
24
2
3
0.708707
5vvd
2.25
2,017
9OG
C
503
ki
=
5,790
nM
-5.237321
BindingDB
Ki=5790nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc2cc(C[NH2+]CCc3ccc(C#N)cc3)ccc12
317.416
2.3032
79.31
5
24
2
3
0.708707
5vvd
2.25
2,017
9OG
D
504
ki
=
5,790
nM
-5.237321
BindingDB
Ki=5790nM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
Cc1cc(N)nc2cc(C[NH2+]CCc3ccc(C#N)cc3)ccc12
317.416
2.3032
79.31
5
24
2
3
0.708707
5vvg
2.3
2,017
9PM
A
503
ki
=
0.115
uM
-6.939302
MOAD
Ki=0.115uM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
N#Cc1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1Cl
337.834
2.64818
79.31
5
24
2
3
0.702333
5vvg
2.3
2,017
9PM
B
503
ki
=
0.115
uM
-6.939302
MOAD
Ki=0.115uM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
N#Cc1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1Cl
337.834
2.64818
79.31
5
24
2
3
0.702333
5vvn
2.4
2,017
P94
A
503
ki
=
0.581
uM
-6.235824
MOAD
Ki=0.581uM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
N#Cc1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
303.389
1.99478
79.31
5
23
2
3
0.707488
5vvn
2.4
2,017
P94
B
503
ki
=
0.581
uM
-6.235824
MOAD
Ki=0.581uM
P29473,P29473
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
N#Cc1ccc(CC[NH2+]Cc2ccc3ccc(N)nc3c2)cc1
303.389
1.99478
79.31
5
23
2
3
0.707488
5vw2
1.451
2,017
NAP
A
404
kd
<
0.02
uM
-7.69897
MOAD
Kd<0.02uM
B4G043
Ferredoxin--NADP reductase
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
5vw3
1.453
2,017
NAP
A
403
kd
<
0.02
uM
-7.69897
MOAD
Kd<0.02uM
B4G043
Ferredoxin--NADP reductase
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
5vw8
1.808
2,017
NAP
A
402
kd
<
0.02
uM
-7.69897
MOAD
Kd<0.02uM
B4G043
Ferredoxin--NADP reductase
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
5vwm
1.8
2,017
C90
A
401
kd
=
0.48
nM
-9.318759
BindingDB
IC50=<2.1nM,Kd=0.480000nM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(C[NH+]3CCOCC3)cc2)cc1)C(=O)NO
438.504
-0.5139
112.33
6
32
5
5
0.236917
5vyy
1.792
2,018
9QY
A
301
kd
=
0.62
uM
-6.207608
MOAD
Kd=0.62uM
P07900
Heat shock protein HSP 90-alpha
COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1
386.835
3.5678
84.58
6
27
2
6
0.632511
5vzs
1.707
2,018
9U4
A
202
ic50
=
5,100
nM
-5.29243
BindingDB
IC50=5100nM
O60885
Bromodomain-containing protein 4
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
525.604
4.3545
80.45
4
38
1
7
0.547866
5vzs
1.707
2,018
9U4
B
203
ic50
=
5,100
nM
-5.29243
BindingDB
IC50=5100nM
O60885
Bromodomain-containing protein 4
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
525.604
4.3545
80.45
4
38
1
7
0.547866
5w0c
2.001
2,017
9W6
A
501
ic50
=
100
nM
-7
BindingDB
IC50=100nM
P11712
Cytochrome P450 2C9
CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1
376.419
2.8914
110.28
4
25
2
8
0.724336
5w0e
1.41
2,018
9U4
A
1201
ic50
=
0.94
nM
-9.026872
MOAD
ic50=0.94nM
Q92793
CREB-binding protein
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
525.604
4.3545
80.45
4
38
1
7
0.547866
5w0f
1.6
2,018
9U7
A
1201
ic50
=
16
nM
-7.79588
MOAD
ic50=16.0nM
Q92793
CREB-binding protein
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
446.555
3.2339
68.42
3
33
0
7
0.617967
5w0i
1.43
2,018
9UA
A
1201
ic50
=
1.4
nM
-8.853872
MOAD
ic50=1.4nM
P45481
CREB-binding protein
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CCOC2)C1
496.562
4.1715
68.42
4
36
0
7
0.542455
5w0l
1.549
2,018
9UD
A
1201
ic50
=
1.1
nM
-8.958607
MOAD
ic50=1.1nM
Q92793
CREB-binding protein
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
510.589
4.5616
68.42
4
37
0
7
0.514835
5w0l
1.549
2,018
9UD
B
1201
ic50
=
1.1
nM
-8.958607
MOAD
ic50=1.1nM
Q92793
CREB-binding protein
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
510.589
4.5616
68.42
4
37
0
7
0.514835
5w0q
1.7
2,018
9UG
A
1204
ic50
=
18
uM
-4.744727
MOAD
ic50=18.0uM
Q92793
CREB-binding protein
CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc21
220.272
1.92172
41.57
0
16
1
2
0.725414
5w10
2.15
2,017
CMP
A
201
kd
=
0.24
uM
-6.619789
MOAD
Kd=0.24uM
Q72MQ6,Q72MQ6
cGMP-specific phosphodiesterase,cGMP-specific phosphodiesterase
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O
328.201
-1.4494
157.67
1
22
2
11
0.593077
5w10
2.15
2,017
CMP
B
201
kd
=
0.24
uM
-6.619789
MOAD
Kd=0.24uM
Q72MQ6,Q72MQ6
cGMP-specific phosphodiesterase,cGMP-specific phosphodiesterase
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O
328.201
-1.4494
157.67
1
22
2
11
0.593077
5w10
2.15
2,017
CMP
C
201
kd
=
0.24
uM
-6.619789
MOAD
Kd=0.24uM
Q72MQ6
cGMP-specific phosphodiesterase
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O
328.201
-1.4494
157.67
1
22
2
11
0.593077
5w10
2.15
2,017
CMP
D
201
kd
=
0.24
uM
-6.619789
MOAD
Kd=0.24uM
Q72MQ6
cGMP-specific phosphodiesterase
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O
328.201
-1.4494
157.67
1
22
2
11
0.593077
5w19
2.1
2,018
9TD
A
502
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