Datasets:
StructureCloud
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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
6n95
1.798
2,019
YXR
D
303
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506
6n95
1.798
2,019
YXS
D
302
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506
6n95
1.798
2,019
YXR
E
302
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506
6n95
1.798
2,019
YXS
E
301
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506
6n95
1.798
2,019
YXS
F
301
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506
6n95
1.798
2,019
YXR
F
302
ki
=
7.5
uM
-5.124939
MOAD
Ki=7.5uM
P52045,P52045
Methylmalonyl-CoA decarboxylase,Methylmalonyl-CoA decarboxylase
C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])S(=O)(=O)[O-]
898.629
-4.9296
432.15
21
56
5
26
0.044506
6n9l
2.01
2,019
ADP
A
1002
kd
=
0.1
uM
-7
MOAD
Kd=0.1uM
Q9WYV0
UvrABC system protein A
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
424.179
-3.642
241.09
6
27
3
15
0.378904
6n9l
2.01
2,019
ADP
A
1003
kd
=
0.1
uM
-7
MOAD
Kd=0.1uM
Q9WYV0
UvrABC system protein A
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
424.179
-3.642
241.09
6
27
3
15
0.378904
6nad
2.90197076582
2,019
KHY
A
601
kd
=
0.5
nM
-9.30103
BindingDB
Kd=0.500000nM,IC50=14nM
P51449
Nuclear receptor ROR-gamma
COc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cnc(C)n3C)cc2c(Cl)c1C[N@H+]1CC[C@@H](C(F)(F)F)CC1
629.025
4.99392
77.5
6
43
2
6
0.294355
6nad
2.90197076582
2,019
KHY
B
601
kd
=
0.5
nM
-9.30103
BindingDB
Kd=0.500000nM,IC50=14nM
P51449
Nuclear receptor ROR-gamma
COc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cnc(C)n3C)cc2c(Cl)c1C[N@H+]1CC[C@@H](C(F)(F)F)CC1
629.025
4.99392
77.5
6
43
2
6
0.294355
6nao
3.23
2,018
KHM
A
602
kd
=
200
nM
-6.69897
BindingDB
Kd=200nM,IC50=4900nM
Q8N884
CYCLIC GMP-AMP SYNTHASE
O=C(N[C@H]1CCCC[C@H]1C(=O)[O-])c1cnn2c(O)cc(-c3ccccc3)nc12
379.396
1.1404
119.65
4
28
2
7
0.701455
6nao
3.23
2,018
KHM
B
602
kd
=
200
nM
-6.69897
BindingDB
Kd=200nM,IC50=4900nM
Q8N884
CYCLIC GMP-AMP SYNTHASE
O=C(N[C@H]1CCCC[C@H]1C(=O)[O-])c1cnn2c(O)cc(-c3ccccc3)nc12
379.396
1.1404
119.65
4
28
2
7
0.701455
6nas
2.9
2,020
LAB
A
402
ic50
=
8,470
nM
-5.072117
BindingDB
IC50=8470nM
P68135
Actin, alpha skeletal muscle
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
395.521
3.3034
84.86
1
27
2
6
0.523415
6nbe
2.0
2,020
LAB
A
402
ic50
=
8,470
nM
-5.072117
BindingDB
IC50=8470nM
P68135
Actin, alpha skeletal muscle
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
395.521
3.3034
84.86
1
27
2
6
0.523415
6ncg
2.45
2,019
KJD
A
401
kd
=
401
nM
-6.396856
BindingDB
Kd=401nM
Q86Y07,Q86Y07
Serine/threonine-protein kinase VRK2,Serine/threonine-protein kinase VRK2
Nc1ncc(-c2ccc(S(N)(=O)=O)cc2)cc1-c1cc(F)c(O)c(F)c1
377.372
2.629
119.3
3
26
3
5
0.648157
6ncg
2.45
2,019
KJD
B
600
kd
=
401
nM
-6.396856
BindingDB
Kd=401nM
Q86Y07,Q86Y07
Serine/threonine-protein kinase VRK2,Serine/threonine-protein kinase VRK2
Nc1ncc(-c2ccc(S(N)(=O)=O)cc2)cc1-c1cc(F)c(O)c(F)c1
377.372
2.629
119.3
3
26
3
5
0.648157
6ncj
2.0
2,019
KJJ
A
305
ic50
=
0.024
uM
-7.619789
MOAD
ic50=0.024uM
F2WR52
Integrase
Cc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)[O-])C[N@@H+](C[C@H]1C[C@H]1c1ccccc1)CC2
572.721
4.18034
75.92
7
42
1
5
0.459962
6ncn
1.82
2,019
KJM
A
201
kd
=
900
uM
-3.045757
MOAD
Kd=900.0uM
P02649
Apolipoprotein E
NC(=[NH2+])C1(c2cccc(Cl)c2)CCC1
209.7
0.878
51.61
2
14
2
0
0.551573
6nco
1.707
2,019
KQP
A
201
kd
=
30
uM
-4.522879
MOAD
Kd=30.0uM
P02649
Apolipoprotein E
CC(C)(O)c1ccc(-c2cc(Cl)cc(C3(C(N)=[NH2+])CCC3)c2)cc1
343.878
2.7724
71.84
4
24
3
1
0.589723
6nd2
2.243
2,019
G8J
X
202
ki
=
4.5
nM
-8.346787
BindingDB
Ki=4.5nM
P0A017
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccncc2)ccc1OC
373.46
3.4292
99.94
4
28
2
6
0.679766
6ndl
2.0
2,019
BQX
A
406
ki
=
0.065
uM
-7.187087
MOAD
Ki=0.065uM
Q2G258
Biotin Protein Ligase
Nc1ncnc2c1ncn2CCCCNS(=O)(=O)NC(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
526.649
-0.342
198.05
12
35
6
10
0.15812
6ne5
1.85
2,019
KJP
A
400
ki
=
0.058
nM
-10.236572
MOAD
Ki=0.058nM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)[O-])cc24)C3=O)cc(C)c1Cl
711.67
7.67048
97.35
8
50
0
8
0.151115
6ne5
1.85
2,019
KJP
B
400
ki
=
0.058
nM
-10.236572
MOAD
Ki=0.058nM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)[O-])cc24)C3=O)cc(C)c1Cl
711.67
7.67048
97.35
8
50
0
8
0.151115
6ne5
1.85
2,019
KJP
C
400
ki
=
0.058
nM
-10.236572
MOAD
Ki=0.058nM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)[O-])cc24)C3=O)cc(C)c1Cl
711.67
7.67048
97.35
8
50
0
8
0.151115
6ne5
1.85
2,019
KJP
D
400
ki
=
0.058
nM
-10.236572
MOAD
Ki=0.058nM
Q07820,Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)[O-])cc24)C3=O)cc(C)c1Cl
711.67
7.67048
97.35
8
50
0
8
0.151115
6nec
1.87
2,019
XIN
A
1101
kd
=
31
nM
-7.508638
BindingDB
Kd=31nM
P07949
Proto-oncogene tyrosine-protein kinase receptor Ret
COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)C[NH+]2CCN(C)CC2)cc1)c1ccccc1
540.644
2.1988
95.42
7
40
3
6
0.314327
6nec
1.87
2,019
XIN
C
1102
kd
=
31
nM
-7.508638
BindingDB
Kd=31nM
P07949
Proto-oncogene tyrosine-protein kinase receptor Ret
COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)C[NH+]2CCN(C)CC2)cc1)c1ccccc1
540.644
2.1988
95.42
7
40
3
6
0.314327
6nel
2.0
2,019
KKV
A
304
ic50
=
11
nM
-7.958607
MOAD
ic50=11.0nM
C6H0Y9
Polymerase acidic protein
O=C([O-])c1ccc(-c2cc(O)c(=O)[nH]c2-c2ccc(F)cc2)cc1
324.287
1.9171
93.22
3
24
2
4
0.769512
6nem
1.95
2,019
KKS
A
304
ic50
=
12
nM
-7.920819
MOAD
ic50=12.0nM
C6H0Y9
Polymerase acidic protein
O=c1[nH]c(-c2ccc(-c3nnn[nH]3)cc2)c(Cc2cccc3ccccc23)cc1O
395.422
3.6716
107.55
4
30
3
5
0.430308
6net
2.25
2,019
KJY
A
501
kd
=
21
uM
-4.677781
MOAD
Kd=21.0uM
B8M9J8,B8M9J8
FAD-dependent monooxygenase tropB,FAD-dependent monooxygenase tropB
Cc1cc(O)c(C)c(O)c1C=O
166.176
1.52714
57.53
1
12
2
3
0.621767
6net
2.25
2,019
KJY
B
2201
kd
=
21
uM
-4.677781
MOAD
Kd=21.0uM
B8M9J8
FAD-dependent monooxygenase tropB
Cc1cc(O)c(C)c(O)c1C=O
166.176
1.52714
57.53
1
12
2
3
0.621767
6nfg
2.76
2,019
KKP
A
602
kd
=
78,000
nM
-4.107905
BindingDB
IC50=69000nM,Kd=78000nM
Q8N884
CYCLIC GMP-AMP SYNTHASE
CNC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12
268.276
1.4615
79.52
2
20
2
5
0.737129
6nfg
2.76
2,019
KKP
B
602
kd
=
78,000
nM
-4.107905
BindingDB
IC50=69000nM,Kd=78000nM
Q8N884
CYCLIC GMP-AMP SYNTHASE
CNC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12
268.276
1.4615
79.52
2
20
2
5
0.737129
6nfo
2.93
2,019
KKM
A
602
kd
=
2,700
nM
-5.568636
BindingDB
IC50=8100nM,Kd=2700nM
Q8N884
CYCLIC GMP-AMP SYNTHASE
C[C@@H](CO)NC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12
312.329
1.2125
99.75
4
23
3
6
0.672273
6nfo
2.93
2,019
KKM
B
602
kd
=
2,700
nM
-5.568636
BindingDB
IC50=8100nM,Kd=2700nM
Q8N884
CYCLIC GMP-AMP SYNTHASE
C[C@@H](CO)NC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12
312.329
1.2125
99.75
4
23
3
6
0.672273
6nft
1.65
2,019
KKG
A
302
kd
=
220,000
nM
-3.657577
BindingDB
Kd=220000nM
P45974,P45974
Ubiquitin carboxyl-terminal hydrolase 5,Ubiquitin carboxyl-terminal hydrolase 5
O=C([O-])Cn1cnc2ccccc2c1=O
203.177
-0.8536
75.02
2
15
0
5
0.636499
6nft
1.65
2,019
KKG
B
302
kd
=
220,000
nM
-3.657577
BindingDB
Kd=220000nM
P45974,P45974
Ubiquitin carboxyl-terminal hydrolase 5,Ubiquitin carboxyl-terminal hydrolase 5
O=C([O-])Cn1cnc2ccccc2c1=O
203.177
-0.8536
75.02
2
15
0
5
0.636499
6nfy
2.17
2,019
B49
A
9000
kd
=
16
nM
-7.79588
MOAD
Kd=16.0nM
Q92918,Q92918
Mitogen-activated protein kinase kinase kinase kinase 1,Mitogen-activated protein kinase kinase kinase kinase 1
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
399.49
1.91784
78.43
7
29
4
2
0.537026
6nfy
2.17
2,019
B49
B
9000
kd
=
16
nM
-7.79588
MOAD
Kd=16.0nM
Q92918,Q92918
Mitogen-activated protein kinase kinase kinase kinase 1,Mitogen-activated protein kinase kinase kinase kinase 1
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
399.49
1.91784
78.43
7
29
4
2
0.537026
6nfz
2.966
2,019
B49
A
401
kd
=
16
nM
-7.79588
BindingDB
Kd=16nM
Q92918
Mitogen-activated protein kinase kinase kinase kinase 1
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
399.49
1.91784
78.43
7
29
4
2
0.537026
6nfz
2.966
2,019
B49
B
9001
kd
=
16
nM
-7.79588
BindingDB
Kd=16nM
Q92918
Mitogen-activated protein kinase kinase kinase kinase 1
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
399.49
1.91784
78.43
7
29
4
2
0.537026
6ng0
2.05
2,019
B49
A
9000
ki
=
10
nM
-8
MOAD
Ki=10.0nM
Q92918
Mitogen-activated protein kinase kinase kinase kinase 1
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
399.49
1.91784
78.43
7
29
4
2
0.537026
6ng0
2.05
2,019
B49
B
9000
ki
=
10
nM
-8
MOAD
Ki=10.0nM
Q92918
Mitogen-activated protein kinase kinase kinase kinase 1
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
399.49
1.91784
78.43
7
29
4
2
0.537026
6ng1
2.15
2,019
KLY
A
803
ki
=
58
nM
-7.236572
MOAD
Ki=58.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
298.385
1.44122
55.52
4
22
2
2
0.839345
6ng1
2.15
2,019
KLY
B
803
ki
=
58
nM
-7.236572
MOAD
Ki=58.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
298.385
1.44122
55.52
4
22
2
2
0.839345
6ng2
1.93
2,019
KM7
A
803
ki
=
124
nM
-6.906578
MOAD
Ki=124.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(C#CC[NH+](C)C)c2)c1
312.412
1.39252
43.35
4
23
2
2
0.838141
6ng2
1.93
2,019
KM7
B
804
ki
=
124
nM
-6.906578
MOAD
Ki=124.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(C#CC[NH+](C)C)c2)c1
312.412
1.39252
43.35
4
23
2
2
0.838141
6ng4
1.776
2,019
KMA
A
804
ki
=
68
nM
-7.167491
MOAD
Ki=68.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCC[NH2+]3)c2)c1
328.455
2.55492
55.52
6
24
2
2
0.856111
6ng4
1.776
2,019
KMA
B
803
ki
=
68
nM
-7.167491
MOAD
Ki=68.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCC[NH2+]3)c2)c1
328.455
2.55492
55.52
6
24
2
2
0.856111
6ng5
1.96
2,019
KMD
A
803
ki
=
52
nM
-7.283997
MOAD
Ki=52.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCC[N@@H+]3C)c2)c1
342.482
2.50622
43.35
6
25
2
2
0.847067
6ng5
1.96
2,019
KMD
B
803
ki
=
52
nM
-7.283997
MOAD
Ki=52.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCC[N@@H+]3C)c2)c1
342.482
2.50622
43.35
6
25
2
2
0.847067
6ng6
2.044
2,019
KL4
A
803
ki
=
59
nM
-7.229148
MOAD
Ki=59.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCC[NH2+]3)c2)c1
328.455
2.55492
55.52
6
24
2
2
0.856111
6ng6
2.044
2,019
KL4
B
804
ki
=
59
nM
-7.229148
MOAD
Ki=59.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCC[NH2+]3)c2)c1
328.455
2.55492
55.52
6
24
2
2
0.856111
6ng7
2.0
2,019
KLD
A
803
ki
=
204
nM
-6.69037
MOAD
Ki=204.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)C[N@@H+]3C)c2)c1
360.472
2.45422
43.35
6
26
2
2
0.831084
6ng7
2.0
2,019
KLD
B
804
ki
=
204
nM
-6.69037
MOAD
Ki=204.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)C[N@@H+]3C)c2)c1
360.472
2.45422
43.35
6
26
2
2
0.831084
6ng8
1.9
2,019
KL1
A
803
ki
=
29
nM
-7.537602
MOAD
Ki=29.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)cc(F)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6ng8
1.9
2,019
KL1
B
804
ki
=
29
nM
-7.537602
MOAD
Ki=29.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)cc(F)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6nga
1.98
2,019
KL7
A
803
ki
=
36
nM
-7.443697
MOAD
Ki=36.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2c(F)ccc(CCC[NH+](C)C)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6nga
1.98
2,019
KL7
B
804
ki
=
36
nM
-7.443697
MOAD
Ki=36.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2c(F)ccc(CCC[NH+](C)C)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6ngb
1.9
2,019
KMJ
A
803
ki
=
157
nM
-6.8041
MOAD
Ki=157.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6ngb
1.9
2,019
KMJ
B
803
ki
=
157
nM
-6.8041
MOAD
Ki=157.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6ngc
1.998
2,019
KMM
A
803
ki
=
58
nM
-7.236572
MOAD
Ki=58.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2c(F)c(F)cc(CCC[NH+](C)C)c2F)c1
352.424
2.25182
43.35
7
25
2
2
0.750926
6ngc
1.998
2,019
KMM
B
804
ki
=
58
nM
-7.236572
MOAD
Ki=58.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2c(F)c(F)cc(CCC[NH+](C)C)c2F)c1
352.424
2.25182
43.35
7
25
2
2
0.750926
6ngd
1.8
2,019
KMS
A
803
ki
=
46
nM
-7.337242
MOAD
Ki=46.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)c(F)c(F)c2F)c1
352.424
2.25182
43.35
7
25
2
2
0.750926
6ngd
1.8
2,019
KMS
B
804
ki
=
46
nM
-7.337242
MOAD
Ki=46.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)c(F)c(F)c2F)c1
352.424
2.25182
43.35
7
25
2
2
0.750926
6nge
2.102
2,019
KMV
A
803
ki
=
43
nM
-7.366532
MOAD
Ki=43.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]CC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
316.375
1.58032
55.52
4
23
2
2
0.841634
6nge
2.102
2,019
KMV
B
804
ki
=
43
nM
-7.366532
MOAD
Ki=43.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]CC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
316.375
1.58032
55.52
4
23
2
2
0.841634
6ngf
1.993
2,019
KN4
A
803
ki
=
37
nM
-7.431798
MOAD
Ki=37.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CC[C@@H]3CCC[N@H+]3C)cc(F)c2F)c1
360.472
2.64532
43.35
6
26
2
2
0.831752
6ngf
1.993
2,019
KN4
B
804
ki
=
37
nM
-7.431798
MOAD
Ki=37.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CC[C@@H]3CCC[N@H+]3C)cc(F)c2F)c1
360.472
2.64532
43.35
6
26
2
2
0.831752
6ngh
2.0
2,019
KPJ
A
803
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CC[C@H]3CCC[N@@H+]3C)cc(F)c2F)c1
360.472
2.64532
43.35
6
26
2
2
0.831752
6ngh
2.0
2,019
KPJ
B
803
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CC[C@H]3CCC[N@@H+]3C)cc(F)c2F)c1
360.472
2.64532
43.35
6
26
2
2
0.831752
6ngi
1.8
2,019
KND
A
803
ki
=
89
nM
-7.05061
MOAD
Ki=89.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CC[C@H]3COCC[N@@H+]3C)cc(F)c2F)c1
376.471
1.88172
52.58
6
27
2
3
0.809532
6ngi
1.8
2,019
KND
B
803
ki
=
89
nM
-7.05061
MOAD
Ki=89.0nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CC[C@H]3COCC[N@@H+]3C)cc(F)c2F)c1
376.471
1.88172
52.58
6
27
2
3
0.809532
6ngj
1.756
2,019
KLY
A
803
ki
=
32
nM
-7.49485
MOAD
Ki=32.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
298.385
1.44122
55.52
4
22
2
2
0.839345
6ngj
1.756
2,019
KLY
B
803
ki
=
32
nM
-7.49485
MOAD
Ki=32.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
298.385
1.44122
55.52
4
22
2
2
0.839345
6ngk
1.83
2,019
KM7
A
803
ki
=
58
nM
-7.236572
MOAD
Ki=58.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(C#CC[NH+](C)C)c2)c1
312.412
1.39252
43.35
4
23
2
2
0.838141
6ngk
1.83
2,019
KM7
B
803
ki
=
58
nM
-7.236572
MOAD
Ki=58.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(C#CC[NH+](C)C)c2)c1
312.412
1.39252
43.35
4
23
2
2
0.838141
6ngl
1.83
2,019
KMA
A
803
ki
=
31
nM
-7.508638
MOAD
Ki=31.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCC[NH2+]3)c2)c1
328.455
2.55492
55.52
6
24
2
2
0.856111
6ngl
1.83
2,019
KMA
B
803
ki
=
31
nM
-7.508638
MOAD
Ki=31.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCC[NH2+]3)c2)c1
328.455
2.55492
55.52
6
24
2
2
0.856111
6ngm
1.693
2,019
KMD
A
803
ki
=
26
nM
-7.585027
MOAD
Ki=26.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCC[N@@H+]3C)c2)c1
342.482
2.50622
43.35
6
25
2
2
0.847067
6ngm
1.693
2,019
KMD
B
803
ki
=
26
nM
-7.585027
MOAD
Ki=26.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3CCC[N@@H+]3C)c2)c1
342.482
2.50622
43.35
6
25
2
2
0.847067
6ngn
1.9
2,019
KL4
A
803
ki
=
28
nM
-7.552842
MOAD
Ki=28.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCC[NH2+]3)c2)c1
328.455
2.55492
55.52
6
24
2
2
0.856111
6ngn
1.9
2,019
KL4
B
803
ki
=
28
nM
-7.552842
MOAD
Ki=28.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCC[NH2+]3)c2)c1
328.455
2.55492
55.52
6
24
2
2
0.856111
6ngp
1.976
2,019
KKY
A
803
ki
=
33
nM
-7.481486
MOAD
Ki=33.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCC[N@@H+]3C)c2)c1
342.482
2.50622
43.35
6
25
2
2
0.847067
6ngp
1.976
2,019
KKY
B
803
ki
=
33
nM
-7.481486
MOAD
Ki=33.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@H]3CCC[N@@H+]3C)c2)c1
342.482
2.50622
43.35
6
25
2
2
0.847067
6ngq
1.95
2,019
KLA
A
803
ki
=
65
nM
-7.187087
MOAD
Ki=65.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)C[NH2+]3)c2)c1
346.445
2.50292
55.52
6
25
2
2
0.844351
6ngq
1.95
2,019
KLA
B
803
ki
=
65
nM
-7.187087
MOAD
Ki=65.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)C[NH2+]3)c2)c1
346.445
2.50292
55.52
6
25
2
2
0.844351
6ngr
1.819
2,019
KLD
A
803
ki
=
128
nM
-6.89279
MOAD
Ki=128.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)C[N@H+]3C)c2)c1
360.472
2.45422
43.35
6
26
2
2
0.831084
6ngr
1.819
2,019
KLD
B
803
ki
=
128
nM
-6.89279
MOAD
Ki=128.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)C[N@H+]3C)c2)c1
360.472
2.45422
43.35
6
26
2
2
0.831084
6ngs
1.9
2,019
KL1
A
803
ki
=
19
nM
-7.721246
MOAD
Ki=19.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)cc(F)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6ngs
1.9
2,019
KL1
B
803
ki
=
19
nM
-7.721246
MOAD
Ki=19.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)cc(F)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6ngt
1.942
2,019
KL7
A
803
ki
=
60
nM
-7.221849
MOAD
Ki=60.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2c(F)ccc(CCC[NH+](C)C)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6ngt
1.942
2,019
KL7
B
803
ki
=
60
nM
-7.221849
MOAD
Ki=60.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2c(F)ccc(CCC[NH+](C)C)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6ngu
2.0
2,019
KMJ
A
803
ki
=
79
nM
-7.102373
MOAD
Ki=79.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6ngu
2.0
2,019
KMJ
B
803
ki
=
79
nM
-7.102373
MOAD
Ki=79.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2F)c1
334.434
2.11272
43.35
7
24
2
2
0.814447
6ngv
1.829
2,019
KMM
A
803
ki
=
47
nM
-7.327902
MOAD
Ki=47.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2c(F)c(F)cc(CCC[NH+](C)C)c2F)c1
352.424
2.25182
43.35
7
25
2
2
0.750926
6ngv
1.829
2,019
KMM
B
803
ki
=
47
nM
-7.327902
MOAD
Ki=47.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2c(F)c(F)cc(CCC[NH+](C)C)c2F)c1
352.424
2.25182
43.35
7
25
2
2
0.750926
6ngw
1.858
2,019
KMS
A
803
ki
=
45
nM
-7.346787
MOAD
Ki=45.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)c(F)c(F)c2F)c1
352.424
2.25182
43.35
7
25
2
2
0.750926
6ngw
1.858
2,019
KMS
B
803
ki
=
45
nM
-7.346787
MOAD
Ki=45.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(CCc2cc(CCC[NH+](C)C)c(F)c(F)c2F)c1
352.424
2.25182
43.35
7
25
2
2
0.750926
6ngx
1.773
2,019
KMV
A
803
ki
=
27
nM
-7.568636
MOAD
Ki=27.0nM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]CC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
316.375
1.58032
55.52
4
23
2
2
0.841634