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HiQBind

Dataset card Data Studio Files
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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
3ix4
1.8
2,009
TX1
G
174
ec50
=
28
nM
-7.552842
BindingDB
EC50=28nM
P25084,P25084
Transcriptional activator protein lasR,Transcriptional activator protein lasR
O=C(Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl
568.605
5.9224
98.54
6
31
1
5
0.172261
3ix9
1.95
2,010
MTX
B
200
ki
=
3.9
nM
-8.408935
MOAD
Ki=3.9nM
Q54801,Q54801
Dihydrofolate reductase,Dihydrofolate reductase
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1
452.431
-2.401
216.2
9
33
3
12
0.30942
3ix9
1.95
2,010
MTX
A
200
ki
=
3.9
nM
-8.408935
MOAD
Ki=3.9nM
Q54801,Q54801
Dihydrofolate reductase,Dihydrofolate reductase
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1
452.431
-2.401
216.2
9
33
3
12
0.30942
3ixa
2.1
2,010
LEU-VAL
F
1-9
kd
=
9.8
uM
-5.008774
MOAD
Kd=9.8uM
P04439
HLA class I histocompatibility antigen, A-2 alpha chain
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C
1,070.299
-0.0937
332.24
28
77
10
12
0.045638
3ixa
2.1
2,010
LEU-VAL
C
1-9
kd
=
9.8
uM
-5.008774
MOAD
Kd=9.8uM
P04439
HLA class I histocompatibility antigen, A-2 alpha chain
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C
1,070.299
-0.0937
332.24
28
77
10
12
0.045638
3ixj
2.2
2,010
586
C
500
ic50
=
0.32
nM
-9.49485
MOAD
ic50=0.32nM
P56817
Beta-secretase 1
CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
851.97
4.2522
192.47
20
60
5
9
0.086537
3ixj
2.2
2,010
586
A
500
ic50
=
0.32
nM
-9.49485
MOAD
ic50=0.32nM
P56817
Beta-secretase 1
CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
851.97
4.2522
192.47
20
60
5
9
0.086537
3ixj
2.2
2,010
586
B
500
ic50
=
0.32
nM
-9.49485
MOAD
ic50=0.32nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
851.97
4.2522
192.47
20
60
5
9
0.086537
3ixk
2.5
2,010
929
A
500
ic50
=
6.6
nM
-8.180456
MOAD
ic50=6.6nM
P56817
Beta-secretase 1
CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
849.998
5.0111
183.24
20
60
5
8
0.082282
3ixk
2.5
2,010
929
B
500
ic50
=
6.6
nM
-8.180456
MOAD
ic50=6.6nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
849.998
5.0111
183.24
20
60
5
8
0.082282
3ixk
2.5
2,010
929
C
500
ic50
=
6.6
nM
-8.180456
MOAD
ic50=6.6nM
P56817
Beta-secretase 1
CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
849.998
5.0111
183.24
20
60
5
8
0.082282
3j6g
NMR
2,014
TA1
R
502
ec50
=
520
nM
-6.283997
BindingDB
EC50=520nM
P02554
Tubulin beta chain
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
853.918
3.7357
221.29
10
62
4
14
0.129786
3j6g
NMR
2,014
TA1
P
502
ec50
=
520
nM
-6.283997
BindingDB
EC50=520nM
P02554
Tubulin beta chain
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
853.918
3.7357
221.29
10
62
4
14
0.129786
3j6g
NMR
2,014
TA1
N
502
ec50
=
520
nM
-6.283997
BindingDB
EC50=520nM
P02554
Tubulin beta chain
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
853.918
3.7357
221.29
10
62
4
14
0.129786
3j6g
NMR
2,014
TA1
L
502
ec50
=
520
nM
-6.283997
BindingDB
EC50=520nM
P02554
Tubulin beta chain
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
853.918
3.7357
221.29
10
62
4
14
0.129786
3j6g
NMR
2,014
TA1
F
502
ec50
=
520
nM
-6.283997
BindingDB
EC50=520nM
P02554
Tubulin beta chain
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
853.918
3.7357
221.29
10
62
4
14
0.129786
3j6g
NMR
2,014
TA1
D
502
ec50
=
520
nM
-6.283997
BindingDB
EC50=520nM
P02554
Tubulin beta chain
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
853.918
3.7357
221.29
10
62
4
14
0.129786
3j6g
NMR
2,014
TA1
B
502
ec50
=
520
nM
-6.283997
BindingDB
EC50=520nM
P02554
Tubulin beta chain
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
853.918
3.7357
221.29
10
62
4
14
0.129786
3j6g
NMR
2,014
TA1
J
502
ec50
=
520
nM
-6.283997
BindingDB
EC50=520nM
P02554
Tubulin beta chain
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
853.918
3.7357
221.29
10
62
4
14
0.129786
3j6g
NMR
2,014
TA1
H
502
ec50
=
520
nM
-6.283997
BindingDB
EC50=520nM
P02554
Tubulin beta chain
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
853.918
3.7357
221.29
10
62
4
14
0.129786
3j6p
NMR
2,014
TA1
B
502
ec50
=
520
nM
-6.283997
BindingDB
EC50=520nM
P02554
Tubulin beta chain
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
853.918
3.7357
221.29
10
62
4
14
0.129786
3jdw
2.4
1,998
ORN
A
500
ki
=
253
uM
-3.596879
MOAD
Ki=253.0uM
P50440
L-ARGININE\:GLYCINE AMIDINOTRANSFERASE
[NH3+]CCC[C@H]([NH3+])C(=O)[O-]
133.171
-3.6311
95.41
4
9
2
2
0.413665
3jpv
2.35
2,009
1DR
A
313
ic50
=
0.12
uM
-6.920819
MOAD
ic50=0.12uM
P11309
Proto-oncogene serine/threonine-protein kinase Pim-1
O=Cc1c[nH]c2c1ccc1c3ccccc3[nH]c12
234.258
3.6149
48.65
1
18
2
1
0.485443
3jq6
1.8
2,009
DX1
A
270
ki
=
3.3
uM
-5.481486
MOAD
Ki=3.3uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C
246.318
1.831
103.6
2
18
2
6
0.837351
3jq6
1.8
2,009
DX1
B
270
ki
=
3.3
uM
-5.481486
MOAD
Ki=3.3uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C
246.318
1.831
103.6
2
18
2
6
0.837351
3jq6
1.8
2,009
DX1
D
270
ki
=
3.3
uM
-5.481486
MOAD
Ki=3.3uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C
246.318
1.831
103.6
2
18
2
6
0.837351
3jq6
1.8
2,009
DX1
C
270
ki
=
3.3
uM
-5.481486
MOAD
Ki=3.3uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C
246.318
1.831
103.6
2
18
2
6
0.837351
3jq7
1.8
2,009
DX2
C
270
ki
=
1.2
uM
-5.920819
MOAD
Ki=1.2uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
253.269
0.8334
129.62
1
19
3
7
0.585179
3jq7
1.8
2,009
DX2
D
270
ki
=
1.2
uM
-5.920819
MOAD
Ki=1.2uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
253.269
0.8334
129.62
1
19
3
7
0.585179
3jq7
1.8
2,009
DX2
A
271
ki
=
1.2
uM
-5.920819
MOAD
Ki=1.2uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
253.269
0.8334
129.62
1
19
3
7
0.585179
3jq7
1.8
2,009
DX2
B
271
ki
=
1.2
uM
-5.920819
MOAD
Ki=1.2uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
253.269
0.8334
129.62
1
19
3
7
0.585179
3jq8
1.95
2,009
DX3
D
270
ki
>
35
uM
-4.455932
MOAD
Ki>35.0uM
Q581W1
Pteridine reductase 1
CC1=Nc2c(N)nc(N)nc2NC1(C)C
206.253
0.9375
102.21
0
15
3
6
0.585833
3jq8
1.95
2,009
DX3
A
270
ki
>
35
uM
-4.455932
MOAD
Ki>35.0uM
Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1
CC1=Nc2c(N)nc(N)nc2NC1(C)C
206.253
0.9375
102.21
0
15
3
6
0.585833
3jq8
1.95
2,009
DX3
B
270
ki
>
35
uM
-4.455932
MOAD
Ki>35.0uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
CC1=Nc2c(N)nc(N)nc2NC1(C)C
206.253
0.9375
102.21
0
15
3
6
0.585833
3jq8
1.95
2,009
DX3
C
270
ki
>
35
uM
-4.455932
MOAD
Ki>35.0uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
CC1=Nc2c(N)nc(N)nc2NC1(C)C
206.253
0.9375
102.21
0
15
3
6
0.585833
3jq9
2.3
2,009
AX1
A
270
ki
=
0.4
uM
-6.39794
MOAD
Ki=0.4uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2nc(N)[nH]c(=O)c12
295.258
1.10078
129.81
1
22
3
6
0.615989
3jq9
2.3
2,009
AX1
B
270
ki
=
0.4
uM
-6.39794
MOAD
Ki=0.4uM
Q581W1,Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2nc(N)[nH]c(=O)c12
295.258
1.10078
129.81
1
22
3
6
0.615989
3jq9
2.3
2,009
AX1
C
270
ki
=
0.4
uM
-6.39794
MOAD
Ki=0.4uM
Q581W1,Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2nc(N)[nH]c(=O)c12
295.258
1.10078
129.81
1
22
3
6
0.615989
3jq9
2.3
2,009
AX1
D
270
ki
=
0.4
uM
-6.39794
MOAD
Ki=0.4uM
Q581W1,Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2nc(N)[nH]c(=O)c12
295.258
1.10078
129.81
1
22
3
6
0.615989
3jqb
2.4
2,009
DX6
A
270
ki
=
0.96
uM
-6.017729
MOAD
Ki=0.96uM
Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1
Nc1nc2[nH]cc(CCc3ccccc3)c2c(=O)[nH]1
254.293
1.6186
87.56
3
19
3
3
0.6633
3jqb
2.4
2,009
DX6
B
270
ki
=
0.96
uM
-6.017729
MOAD
Ki=0.96uM
Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1
Nc1nc2[nH]cc(CCc3ccccc3)c2c(=O)[nH]1
254.293
1.6186
87.56
3
19
3
3
0.6633
3jqb
2.4
2,009
DX6
C
270
ki
=
0.96
uM
-6.017729
MOAD
Ki=0.96uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
Nc1nc2[nH]cc(CCc3ccccc3)c2c(=O)[nH]1
254.293
1.6186
87.56
3
19
3
3
0.6633
3jqc
1.8
2,009
JU2
A
270
ki
=
3.9
uM
-5.408935
MOAD
Ki=3.9uM
Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(Br)[nH]c2nc(N)[nH]c(=O)c12
254.047
0.46758
111.35
0
14
3
4
0.633737
3jqc
1.8
2,009
JU2
B
270
ki
=
3.9
uM
-5.408935
MOAD
Ki=3.9uM
Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(Br)[nH]c2nc(N)[nH]c(=O)c12
254.047
0.46758
111.35
0
14
3
4
0.633737
3jqc
1.8
2,009
JU2
C
270
ki
=
3.9
uM
-5.408935
MOAD
Ki=3.9uM
Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(Br)[nH]c2nc(N)[nH]c(=O)c12
254.047
0.46758
111.35
0
14
3
4
0.633737
3jqc
1.8
2,009
JU2
D
270
ki
=
3.9
uM
-5.408935
MOAD
Ki=3.9uM
Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(Br)[nH]c2nc(N)[nH]c(=O)c12
254.047
0.46758
111.35
0
14
3
4
0.633737
3jqd
1.6
2,009
DX7
D
270
ki
=
0.71
uM
-6.148742
MOAD
Ki=0.71uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(-c2ccccc2)[nH]c2nc(N)[nH]c(=O)c12
251.249
1.37208
111.35
1
19
3
4
0.605966
3jqd
1.6
2,009
DX7
C
270
ki
=
0.71
uM
-6.148742
MOAD
Ki=0.71uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(-c2ccccc2)[nH]c2nc(N)[nH]c(=O)c12
251.249
1.37208
111.35
1
19
3
4
0.605966
3jqd
1.6
2,009
DX7
B
270
ki
=
0.71
uM
-6.148742
MOAD
Ki=0.71uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(-c2ccccc2)[nH]c2nc(N)[nH]c(=O)c12
251.249
1.37208
111.35
1
19
3
4
0.605966
3jqd
1.6
2,009
DX7
A
270
ki
=
0.71
uM
-6.148742
MOAD
Ki=0.71uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
N#Cc1c(-c2ccccc2)[nH]c2nc(N)[nH]c(=O)c12
251.249
1.37208
111.35
1
19
3
4
0.605966
3jqe
2.0
2,009
DX8
A
270
ki
=
0.36
uM
-6.443697
MOAD
Ki=0.36uM
Q581W1,Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)cc1
281.275
1.38068
120.58
2
21
3
5
0.654903
3jqe
2.0
2,009
DX8
B
270
ki
=
0.36
uM
-6.443697
MOAD
Ki=0.36uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)cc1
281.275
1.38068
120.58
2
21
3
5
0.654903
3jqe
2.0
2,009
DX8
C
270
ki
=
0.36
uM
-6.443697
MOAD
Ki=0.36uM
Q581W1,Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)cc1
281.275
1.38068
120.58
2
21
3
5
0.654903
3jqe
2.0
2,009
DX8
D
270
ki
=
0.36
uM
-6.443697
MOAD
Ki=0.36uM
Q581W1,Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)cc1
281.275
1.38068
120.58
2
21
3
5
0.654903
3jqg
1.9
2,009
AX6
A
270
ki
=
18
uM
-4.744727
MOAD
Ki=18.0uM
Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1
COc1ccc(CSc2cc(N)nc(N)n2)cc1
262.338
1.9419
87.05
4
18
2
6
0.646513
3jqg
1.9
2,009
AX6
B
270
ki
=
18
uM
-4.744727
MOAD
Ki=18.0uM
Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1
COc1ccc(CSc2cc(N)nc(N)n2)cc1
262.338
1.9419
87.05
4
18
2
6
0.646513
3jqg
1.9
2,009
AX6
C
270
ki
=
18
uM
-4.744727
MOAD
Ki=18.0uM
Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1
COc1ccc(CSc2cc(N)nc(N)n2)cc1
262.338
1.9419
87.05
4
18
2
6
0.646513
3jqg
1.9
2,009
AX6
D
270
ki
=
18
uM
-4.744727
MOAD
Ki=18.0uM
Q581W1,Q581W1
Pteridine reductase 1,Pteridine reductase 1
COc1ccc(CSc2cc(N)nc(N)n2)cc1
262.338
1.9419
87.05
4
18
2
6
0.646513
3jqm
2.5
2,010
GTP
I
158
kd
=
44.4
uM
-4.352617
MOAD
Kd=44.4uM
Q5SHE1,Q5SHE1,Q5SHE1,Q5SHE1,Q5SHE1
Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
3jqm
2.5
2,010
GTP
G
158
kd
=
44.4
uM
-4.352617
MOAD
Kd=44.4uM
Q5SHE1,Q5SHE1,Q5SHE1
Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
3jqm
2.5
2,010
GTP
F
158
kd
=
44.4
uM
-4.352617
MOAD
Kd=44.4uM
Q5SHE1,Q5SHE1,Q5SHE1
Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
3jqm
2.5
2,010
GTP
H
158
kd
=
44.4
uM
-4.352617
MOAD
Kd=44.4uM
Q5SHE1,Q5SHE1,Q5SHE1
Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
3jqm
2.5
2,010
GTP
D
158
kd
=
44.4
uM
-4.352617
MOAD
Kd=44.4uM
Q5SHE1,Q5SHE1,Q5SHE1
Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
3jqm
2.5
2,010
GTP
C
158
kd
=
44.4
uM
-4.352617
MOAD
Kd=44.4uM
Q5SHE1,Q5SHE1,Q5SHE1
Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
3jqm
2.5
2,010
GTP
B
158
kd
=
44.4
uM
-4.352617
MOAD
Kd=44.4uM
Q5SHE1,Q5SHE1,Q5SHE1
Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
3jqm
2.5
2,010
GTP
A
158
kd
=
44.4
uM
-4.352617
MOAD
Kd=44.4uM
Q5SHE1
Molybdenum cofactor biosynthesis protein C
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
3jqm
2.5
2,010
GTP
E
158
kd
=
44.4
uM
-4.352617
MOAD
Kd=44.4uM
Q5SHE1,Q5SHE1
Molybdenum cofactor biosynthesis protein C,Molybdenum cofactor biosynthesis protein C
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
519.149
-4.8637
310.42
8
32
4
18
0.237484
3jqq
2.2
2,010
A2P
F
416
ki
=
2.9
uM
-5.537602
MOAD
Ki=2.9uM
C6KT68,C6KT68
Ferredoxin NADP reductase,Ferredoxin NADP reductase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-]
423.171
-4.274
243.92
6
27
2
15
0.417714
3jqq
2.2
2,010
A2P
E
416
ki
=
2.9
uM
-5.537602
MOAD
Ki=2.9uM
C6KT68,C6KT68
Ferredoxin NADP reductase,Ferredoxin NADP reductase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-]
423.171
-4.274
243.92
6
27
2
15
0.417714
3jqq
2.2
2,010
A2P
A
416
ki
=
2.9
uM
-5.537602
MOAD
Ki=2.9uM
C6KT68,C6KT68
Ferredoxin NADP reductase,Ferredoxin NADP reductase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-]
423.171
-4.274
243.92
6
27
2
15
0.417714
3jqq
2.2
2,010
A2P
C
416
ki
=
2.9
uM
-5.537602
MOAD
Ki=2.9uM
C6KT68,C6KT68
Ferredoxin NADP reductase,Ferredoxin NADP reductase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-]
423.171
-4.274
243.92
6
27
2
15
0.417714
3jqq
2.2
2,010
A2P
B
416
ki
=
2.9
uM
-5.537602
MOAD
Ki=2.9uM
C6KT68,C6KT68
Ferredoxin NADP reductase,Ferredoxin NADP reductase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-]
423.171
-4.274
243.92
6
27
2
15
0.417714
3jqq
2.2
2,010
A2P
D
416
ki
=
2.9
uM
-5.537602
MOAD
Ki=2.9uM
C6KT68,C6KT68
Ferredoxin NADP reductase,Ferredoxin NADP reductase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-]
423.171
-4.274
243.92
6
27
2
15
0.417714
3jrs
2.05
2,009
A8S
A
1
kd
=
52
uM
-4.283997
MOAD
Kd=52.0uM
Q8VZS8
Putative uncharacterized protein At5g46790
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)[O-]
263.313
0.9152
77.43
3
19
1
4
0.606326
3jrs
2.05
2,009
A8S
B
2
kd
=
52
uM
-4.283997
MOAD
Kd=52.0uM
Q8VZS8,Q8VZS8
Putative uncharacterized protein At5g46790,Putative uncharacterized protein At5g46790
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)[O-]
263.313
0.9152
77.43
3
19
1
4
0.606326
3jrs
2.05
2,009
A8S
C
3
kd
=
52
uM
-4.283997
MOAD
Kd=52.0uM
Q8VZS8,Q8VZS8
Putative uncharacterized protein At5g46790,Putative uncharacterized protein At5g46790
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)[O-]
263.313
0.9152
77.43
3
19
1
4
0.606326
3jrx
2.5
2,010
S1A
A
1000
kd
~
1
nM
-9
MOAD
Kd~1.0nM
O00763
Acetyl-CoA carboxylase 2
CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@H]([C@@H](C)[C@H](O)[C@H]2OC)[C@@H](C)/C=C/[C@H]1OC
520.663
3.8027
103.68
4
37
2
8
0.456499
3jsi
2.72
2,009
WTC
A
903
ic50
=
2.1
nM
-8.677781
BindingDB
IC50=2.1nM
O76083
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCCC1
294.358
2.8255
63.57
3
22
1
4
0.807585
3jsi
2.72
2,009
WTC
B
903
ic50
=
2.1
nM
-8.677781
BindingDB
IC50=2.1nM
O76083
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCCC1
294.358
2.8255
63.57
3
22
1
4
0.807585
3jsw
2.3
2,009
JAR
A
900
ic50
=
66
nM
-7.180456
MOAD
ic50=66.0nM
O76083
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CC(C)n1ncc2c(=O)[nH]c([C@@H]3C[N@@H+](Cc4ccccc4)C[C@H]3C)nc21
352.462
1.5189
68.01
4
26
2
4
0.748041
3jsw
2.3
2,009
JAR
B
900
ic50
=
66
nM
-7.180456
MOAD
ic50=66.0nM
O76083
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CC(C)n1ncc2c(=O)[nH]c([C@@H]3C[N@H+](Cc4ccccc4)C[C@H]3C)nc21
352.462
1.5189
68.01
4
26
2
4
0.748041
3jsx
2.45
2,010
CC2
H
547
ic50
=
7.7
nM
-8.113509
MOAD
ic50=7.7nM
P15559,P15559,P15559,P15559
NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1
Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
330.383
4.85944
50.44
2
25
1
3
0.534038
3jsx
2.45
2,010
CC2
G
547
ic50
=
7.7
nM
-8.113509
MOAD
ic50=7.7nM
P15559,P15559
NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1
Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
330.383
4.85944
50.44
2
25
1
3
0.534038
3jsx
2.45
2,010
CC2
F
547
ic50
=
7.7
nM
-8.113509
MOAD
ic50=7.7nM
P15559,P15559
NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1
Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
330.383
4.85944
50.44
2
25
1
3
0.534038
3jsx
2.45
2,010
CC2
D
547
ic50
=
7.7
nM
-8.113509
MOAD
ic50=7.7nM
P15559,P15559
NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1
Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
330.383
4.85944
50.44
2
25
1
3
0.534038
3jsx
2.45
2,010
CC2
C
547
ic50
=
7.7
nM
-8.113509
MOAD
ic50=7.7nM
P15559,P15559,P15559,P15559
NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1
Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
330.383
4.85944
50.44
2
25
1
3
0.534038
3jsx
2.45
2,010
CC2
A
547
ic50
=
7.7
nM
-8.113509
MOAD
ic50=7.7nM
P15559,P15559,P15559,P15559
NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1
Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
330.383
4.85944
50.44
2
25
1
3
0.534038
3jsx
2.45
2,010
CC2
E
547
ic50
=
7.7
nM
-8.113509
MOAD
ic50=7.7nM
P15559,P15559,P15559,P15559
NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1
Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
330.383
4.85944
50.44
2
25
1
3
0.534038
3jsx
2.45
2,010
CC2
B
547
ic50
=
7.7
nM
-8.113509
MOAD
ic50=7.7nM
P15559,P15559
NAD(P)H dehydrogenase [quinone] 1,NAD(P)H dehydrogenase [quinone] 1
Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
330.383
4.85944
50.44
2
25
1
3
0.534038
3jt3
2.15
2,010
JM2
A
800
ki
=
0.9
uM
-6.045757
MOAD
Ki=0.9uM
P29476
Nitric oxide synthase, brain
CSCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
220.318
-3.7628
105.39
7
14
3
3
0.232626
3jt3
2.15
2,010
JM2
B
800
ki
=
0.9
uM
-6.045757
MOAD
Ki=0.9uM
P29476
Nitric oxide synthase, brain
CSCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
220.318
-3.7628
105.39
7
14
3
3
0.232626
3jt5
2.1
2,010
JM7
A
800
ki
=
8.6
uM
-5.065502
MOAD
Ki=8.6uM
P29476
Nitric oxide synthase, brain
CCSCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
234.345
-3.3727
105.39
8
15
3
3
0.231462
3jt5
2.1
2,010
JM7
B
800
ki
=
8.6
uM
-5.065502
MOAD
Ki=8.6uM
P29476
Nitric oxide synthase, brain
CCSCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
234.345
-3.3727
105.39
8
15
3
3
0.231462
3jt6
2.2
2,010
JM6
A
800
ki
=
32
uM
-4.49485
MOAD
Ki=32.0uM
P29476
Nitric oxide synthase, brain
CSCCCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
248.372
-2.9826
105.39
9
16
3
3
0.229885
3jt6
2.2
2,010
JM6
B
800
ki
=
32
uM
-4.49485
MOAD
Ki=32.0uM
P29476
Nitric oxide synthase, brain
CSCCCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
248.372
-2.9826
105.39
9
16
3
3
0.229885
3jt7
2.1
2,010
JM5
A
800
ki
=
59
uM
-4.229148
MOAD
Ki=59.0uM
P29476
Nitric oxide synthase, brain
CCCSCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
248.372
-2.9826
105.39
9
16
3
3
0.229885
3jt7
2.1
2,010
JM5
B
800
ki
=
59
uM
-4.229148
MOAD
Ki=59.0uM
P29476
Nitric oxide synthase, brain
CCCSCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
248.372
-2.9826
105.39
9
16
3
3
0.229885
3jta
2.18
2,010
JM6
A
800
ki
=
32
uM
-4.49485
MOAD
Ki=32.0uM
P29476
Nitric oxide synthase, brain
CSCCCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
248.372
-2.9826
105.39
9
16
3
3
0.229885
3jta
2.18
2,010
JM6
B
800
ki
=
32
uM
-4.49485
MOAD
Ki=32.0uM
P29476
Nitric oxide synthase, brain
CSCCCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
248.372
-2.9826
105.39
9
16
3
3
0.229885
3jun
1.8
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