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
5uv2
2.2
2,017
LA6
A
704
ki
=
39.5
uM
-4.403403
MOAD
Ki=39.5uM
A0A1C9J6A7
(+)-limonene synthase
CC(C)=CCC/C(C)=C(/F)CO[P@](=O)([O-])OP(=O)([O-])[O-]
329.177
1.3066
121.78
8
20
0
7
0.485715
5uvu
1.66
2,017
8O4
A
501
ki
=
8.4
nM
-8.075721
BindingDB
Ki=8.4nM,IC50=4.6nM
O60885
Bromodomain-containing protein 4
Cn1cc2c3c(c[nH]c3c1=O)CN(CC1CC1)c1ccc(CS(C)(=O)=O)cc1-2
397.5
2.8082
75.17
4
28
1
5
0.734592
5uvw
2.14
2,017
8NG
A
201
kd
<=
10
nM
-8
BindingDB
IC50=20nM,Ki=1.5nM,Kd=<10.0nM,EC50=20nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
459.474
4.3657
93.19
6
32
2
5
0.447968
5uvw
2.14
2,017
8NG
B
201
kd
<=
10
nM
-8
BindingDB
IC50=20nM,Ki=1.5nM,Kd=<10.0nM,EC50=20nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
459.474
4.3657
93.19
6
32
2
5
0.447968
5uvw
2.14
2,017
8NG
C
201
kd
<=
10
nM
-8
BindingDB
IC50=20nM,Ki=1.5nM,Kd=<10.0nM,EC50=20nM
O60885
Bromodomain-containing protein 4
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
459.474
4.3657
93.19
6
32
2
5
0.447968
5uvx
1.53
2,017
8NM
A
501
ki
=
2.4
nM
-8.619789
BindingDB
Ki=2.4nM,EC50=11nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
409.467
3.6974
93.19
5
29
2
5
0.525628
5uvx
1.53
2,017
8NM
B
501
ki
=
2.4
nM
-8.619789
BindingDB
Ki=2.4nM,EC50=11nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
409.467
3.6974
93.19
5
29
2
5
0.525628
5uvy
2.25
2,017
8NJ
A
501
ki
=
48
nM
-7.318759
BindingDB
Ki=48nM,EC50=480nM
O60885
Bromodomain-containing protein 4
Cn1cc(-c2ccccc2Oc2ccccc2)c2cc[nH]c2c1=O
316.36
4.3259
47.02
3
24
1
3
0.611452
5uvz
1.63
2,017
8NP
A
501
ki
=
1,700
nM
-5.769551
BindingDB
Ki=1700nM,EC50=2300nM
O60885
Bromodomain-containing protein 4
Cc1cc(-c2ccccc2Oc2ccccc2)c[nH]c1=O
277.323
4.14262
42.09
3
21
1
2
0.781315
5uwf
1.87
2,017
8Q7
C
801
ic50
=
0.059
uM
-7.229148
MOAD
ic50=0.059uM
Q9Y233
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(C(=O)[C@@H]2CC2(F)F)CC4)cc1
471.489
2.7025
81.73
4
33
0
8
0.457272
5uwf
1.87
2,017
8Q7
D
801
ic50
=
0.059
uM
-7.229148
MOAD
ic50=0.059uM
Q9Y233,Q9Y233
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(C(=O)[C@@H]2CC2(F)F)CC4)cc1
471.489
2.7025
81.73
4
33
0
8
0.457272
5uwk
1.6
2,017
8OM
A
306
ki
=
2.3
nM
-8.638272
MOAD
Ki=2.3nM
P45452,P45452
Collagenase 3,Collagenase 3
CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1)C(=O)[O-]
512.633
2.2707
132.05
9
35
2
7
0.331989
5uwk
1.6
2,017
8OM
B
306
ki
=
2.3
nM
-8.638272
MOAD
Ki=2.3nM
P45452,P45452
Collagenase 3,Collagenase 3
CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1)C(=O)[O-]
512.633
2.2707
132.05
9
35
2
7
0.331989
5uwl
2.55
2,017
8OJ
A
306
ic50
=
9.4
nM
-8.026872
BindingDB
IC50=9.4nM
P45452,P45452
Collagenase 3,Collagenase 3
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(C)C
480.59
3.3113
117.09
8
34
3
6
0.336399
5uwl
2.55
2,017
8OJ
B
304
ic50
=
9.4
nM
-8.026872
BindingDB
IC50=9.4nM
P45452,P45452
Collagenase 3,Collagenase 3
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(C)C
480.59
3.3113
117.09
8
34
3
6
0.336399
5uwm
1.62
2,017
8OA
A
306
ic50
=
356
nM
-6.44855
MOAD
ic50=356.0nM
P45452,P45452,P45452,P45452
Collagenase 3,Collagenase 3,Collagenase 3,Collagenase 3
CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(C)C
480.59
3.3113
117.09
8
34
3
6
0.336399
5uwm
1.62
2,017
8OA
B
306
ic50
=
356
nM
-6.44855
MOAD
ic50=356.0nM
P45452,P45452,P45452,P45452
Collagenase 3,Collagenase 3,Collagenase 3,Collagenase 3
CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(C)C
480.59
3.3113
117.09
8
34
3
6
0.336399
5uwn
3.2
2,017
8O7
A
305
ki
=
14
nM
-7.853872
BindingDB
Ki=14nM,IC50=8.3nM
P45452,P45452
Collagenase 3,Collagenase 3
[NH3+]CCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
457.601
1.7381
119.56
8
31
3
5
0.351571
5uwn
3.2
2,017
8O7
B
305
ki
=
14
nM
-7.853872
BindingDB
Ki=14nM,IC50=8.3nM
P45452
Collagenase 3
[NH3+]CCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
457.601
1.7381
119.56
8
31
3
5
0.351571
5uwn
3.2
2,017
8O7
C
305
ki
=
14
nM
-7.853872
BindingDB
Ki=14nM,IC50=8.3nM
P45452
Collagenase 3
[NH3+]CCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
457.601
1.7381
119.56
8
31
3
5
0.351571
5uwn
3.2
2,017
8O7
D
305
ki
=
14
nM
-7.853872
BindingDB
Ki=14nM,IC50=8.3nM
P45452,P45452
Collagenase 3,Collagenase 3
[NH3+]CCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
457.601
1.7381
119.56
8
31
3
5
0.351571
5uwn
3.2
2,017
8O7
E
305
ki
=
14
nM
-7.853872
BindingDB
Ki=14nM,IC50=8.3nM
P45452,P45452,P45452
Collagenase 3,Collagenase 3,Collagenase 3
[NH3+]CCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
457.601
1.7381
119.56
8
31
3
5
0.351571
5uxf
1.501
2,017
2BA
A
401
kd
=
87
nM
-7.060481
MOAD
Kd=87.0nM
Q8VC28
Dihydrodiol dehydrogenase
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)([O-])O[C@H]2[C@H]1O
656.402
-2.8988
315.34
2
44
4
22
0.157187
5uxm
1.54
2,018
TRP
A
502
kd
=
3.6
uM
-5.443697
MOAD
Kd=3.6uM
Q9I000
Phospho-2-dehydro-3-deoxyheptonate aldolase
[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
204.229
-0.9292
83.56
3
15
2
2
0.67672
5uxn
2.2
2,018
TYR
A
505
kd
=
23
uM
-4.638272
MOAD
Kd=23.0uM
Q9I000
Phospho-2-dehydro-3-deoxyheptonate aldolase
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-]
181.191
-1.7049
88
3
13
2
3
0.581936
5uy8
2.39
2,018
8UM
A
601
ic50
<
5
nM
-8.30103
MOAD
ic50<5.0nM
P31939,P31939,P31939,P31939
Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH
CC[C@@]1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)=CNC1=O
461.54
3.8066
108.13
5
31
3
5
0.536936
5uy8
2.39
2,018
8UM
B
601
ic50
<
5
nM
-8.30103
MOAD
ic50<5.0nM
P31939,P31939
Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH
CC[C@@]1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)=CNC1=O
461.54
3.8066
108.13
5
31
3
5
0.536936
5uy8
2.39
2,018
8UM
C
601
ic50
<
5
nM
-8.30103
MOAD
ic50<5.0nM
P31939,P31939,P31939,P31939
Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH
CC[C@@]1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)=CNC1=O
461.54
3.8066
108.13
5
31
3
5
0.536936
5uy8
2.39
2,018
8UM
D
601
ic50
<
5
nM
-8.30103
MOAD
ic50<5.0nM
P31939,P31939
Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH
CC[C@@]1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)=CNC1=O
461.54
3.8066
108.13
5
31
3
5
0.536936
5uz0
1.79
2,018
8US
B
601
ic50
=
16
nM
-7.79588
MOAD
ic50=16.0nM
P31939,P31939
Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH
O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12
409.464
2.1005
102.5
4
27
3
6
0.612487
5uz0
1.79
2,018
8US
B
602
ic50
=
16
nM
-7.79588
MOAD
ic50=16.0nM
P31939,P31939
Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH
O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12
409.464
2.1005
102.5
4
27
3
6
0.612487
5uz0
1.79
2,018
8US
D
601
ic50
=
16
nM
-7.79588
MOAD
ic50=16.0nM
P31939,P31939
Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH
O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12
409.464
2.1005
102.5
4
27
3
6
0.612487
5uz0
1.79
2,018
8US
D
602
ic50
=
16
nM
-7.79588
MOAD
ic50=16.0nM
P31939,P31939
Bifunctional purine biosynthesis protein PURH,Bifunctional purine biosynthesis protein PURH
O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12
409.464
2.1005
102.5
4
27
3
6
0.612487
5uzj
3.3
2,018
8UV
A
501
ki
=
170
nM
-6.769551
BindingDB
Ki=170nM
Q13464
Rho-associated protein kinase 1
COc1cccc(CC(=O)Nc2nc(-c3ccnc(N)c3)cs2)c1
340.408
2.9771
90.13
5
24
2
6
0.745048
5uzj
3.3
2,018
8UV
B
501
ki
=
170
nM
-6.769551
BindingDB
Ki=170nM
Q13464
Rho-associated protein kinase 1
COc1cccc(CC(=O)Nc2nc(-c3ccnc(N)c3)cs2)c1
340.408
2.9771
90.13
5
24
2
6
0.745048
5uzk
2.3
2,018
504
A
401
ki
=
180
nM
-6.744727
MOAD
Ki=180.0nM
P17612,P61926
cAMP-dependent protein kinase catalytic subunit alpha,cAMP-dependent protein kinase inhibitor alpha
O=C(Cc1cccc(OCCCC2CC[NH2+]CC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
476.626
4
96.51
9
34
3
5
0.318235
5v0n
2.155
2,017
8W4
A
404
ki
=
67.1
nM
-7.173277
MOAD
Ki=67.1nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)[C@@H]4[NH2+]CCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2
658.845
2.4383
128.56
9
47
3
6
0.254716
5v0n
2.155
2,017
8W4
B
406
ki
=
67.1
nM
-7.173277
MOAD
Ki=67.1nM
P56817,P56817
Beta-secretase 1,Beta-secretase 1
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)[C@@H]4[NH2+]CCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2
658.845
2.4383
128.56
9
47
3
6
0.254716
5v0n
2.155
2,017
8W4
C
405
ki
=
67.1
nM
-7.173277
MOAD
Ki=67.1nM
P56817
Beta-secretase 1
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)[C@@H]4[NH2+]CCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2
658.845
2.4383
128.56
9
47
3
6
0.254716
5v13
1.84
2,017
JH3
A
301
kd
=
23.3
nM
-7.632644
MOAD
Kd=23.3nM
Q16Y94
AAEL008620-PA odorant-binding protein
COC(=O)/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C
266.381
3.7898
38.83
7
19
0
3
0.304436
5v13
1.84
2,017
JH3
B
301
kd
=
23.3
nM
-7.632644
MOAD
Kd=23.3nM
Q16Y94
AAEL008620-PA odorant-binding protein
COC(=O)/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C
266.381
3.7898
38.83
7
19
0
3
0.304436
5v13
1.84
2,017
JH3
C
301
kd
=
23.3
nM
-7.632644
MOAD
Kd=23.3nM
Q16Y94
AAEL008620-PA odorant-binding protein
COC(=O)/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C
266.381
3.7898
38.83
7
19
0
3
0.304436
5v1b
2.49
2,017
8UY
A
504
ic50
=
0.034
uM
-7.468521
MOAD
ic50=0.034uM
Q96KS0
Egl nine homolog 2
N#Cc1ccc(-c2cccc3ncnn23)cc1
220.235
2.26798
53.98
1
17
0
4
0.631712
5v24
2.5
2,017
8V7
A
1000
ic50
=
400
nM
-6.39794
MOAD
ic50=400.0nM
Q99683
Mitogen-activated protein kinase kinase kinase 5
CC(C)n1cnnc1-c1nc(C(=O)Nc2ccccn2)cs1
314.374
2.6298
85.59
4
22
1
7
0.799791
5v24
2.5
2,017
8V7
B
1000
ic50
=
400
nM
-6.39794
MOAD
ic50=400.0nM
Q99683
Mitogen-activated protein kinase kinase kinase 5
CC(C)n1cnnc1-c1nc(C(=O)Nc2ccccn2)cs1
314.374
2.6298
85.59
4
22
1
7
0.799791
5v37
1.42
2,018
8WD
A
505
ic50
=
1.3
nM
-8.886057
BindingDB
IC50=1.30nM
Q9H7B4
Histone-lysine N-methyltransferase SMYD3
[NH3+][C@H]1CC[C@H](S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc(C4CC4)on2)C3)CC1
423.559
1.1601
120.15
5
29
2
5
0.736268
5v3h
2.69
2,018
8WG
A
506
ic50
=
3.9
nM
-8.408935
BindingDB
IC50=3.90nM
Q9NRG4
N-lysine methyltransferase SMYD2
O=C(N[C@H]1C[N@H+](Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
412.905
0.7083
82.07
7
29
2
6
0.59845
5v3h
2.69
2,018
8WG
A
505
ic50
=
3.9
nM
-8.408935
BindingDB
IC50=3.90nM
Q9NRG4
N-lysine methyltransferase SMYD2
O=C(N[C@H]1C[N@@H+](Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
412.905
0.7083
82.07
7
29
2
6
0.59845
5v3x
1.936
2,017
I28
A
1801
ic50
=
0.26
uM
-6.585027
MOAD
ic50=0.26uM
I6X8D2
Polyketide synthase Pks13 (Termination polyketide synthase)
CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[N@H+]3CC[C@H](C)CC3)c12
394.491
3.7969
64.11
5
29
2
4
0.646397
5v3x
1.936
2,017
I28
B
1801
ic50
=
0.26
uM
-6.585027
MOAD
ic50=0.26uM
I6X8D2
Polyketide synthase Pks13 (Termination polyketide synthase)
CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[N@H+]3CC[C@H](C)CC3)c12
394.491
3.7969
64.11
5
29
2
4
0.646397
5v3y
1.98
2,017
5V8
A
1801
ic50
=
0.19
uM
-6.721246
MOAD
ic50=0.19uM
I6X8D2
Polyketide synthase Pks13 (Termination polyketide synthase)
CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(C[NH+]3CCCCC3)c12
381.452
2.4394
87.14
4
28
4
4
0.559096
5v3y
1.98
2,017
5V8
B
1801
ic50
=
0.19
uM
-6.721246
MOAD
ic50=0.19uM
I6X8D2
Polyketide synthase Pks13 (Termination polyketide synthase)
CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(C[NH+]3CCCCC3)c12
381.452
2.4394
87.14
4
28
4
4
0.559096
5v40
1.991
2,017
JS1
A
1801
ic50
=
1.57
uM
-5.8041
MOAD
ic50=1.57uM
I6X8D2
Polyketide synthase Pks13 (Termination polyketide synthase)
CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+](C)C)c12
340.399
2.6266
64.11
5
25
2
4
0.70102
5v40
1.991
2,017
JS1
B
1801
ic50
=
1.57
uM
-5.8041
MOAD
ic50=1.57uM
I6X8D2
Polyketide synthase Pks13 (Termination polyketide synthase)
CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+](C)C)c12
340.399
2.6266
64.11
5
25
2
4
0.70102
5v41
2.051
2,017
J24
A
1801
ic50
=
0.71
uM
-6.148742
MOAD
ic50=0.71uM
I6X8D2
Polyketide synthase Pks13 (Termination polyketide synthase)
CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+]3CCOCC3)c12
382.436
2.3972
73.34
5
28
2
5
0.663204
5v42
1.987
2,017
I66
A
1801
ic50
=
0.24
uM
-6.619789
MOAD
ic50=0.24uM
I6X8D2
Polyketide synthase Pks13 (Termination polyketide synthase)
CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+]3CCCC3)c12
366.437
3.1608
64.11
5
27
2
4
0.681075
5v42
1.987
2,017
I66
B
1801
ic50
=
0.24
uM
-6.619789
MOAD
ic50=0.24uM
I6X8D2
Polyketide synthase Pks13 (Termination polyketide synthase)
CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+]3CCCC3)c12
366.437
3.1608
64.11
5
27
2
4
0.681075
5v48
2.9965
2,018
TIO
A
802
ki
=
1.9
nM
-8.721246
BindingDB
IC50=5nM,Ki=1.9nM
P08049
Neprilysin
O=C([O-])CNC(=O)[C@@H](CS)Cc1ccccc1
252.315
-0.3588
69.23
6
17
2
4
0.679424
5v48
2.9965
2,018
TIO
B
802
ki
=
1.9
nM
-8.721246
BindingDB
IC50=5nM,Ki=1.9nM
P08049
Neprilysin
O=C([O-])CNC(=O)[C@@H](CS)Cc1ccccc1
252.315
-0.3588
69.23
6
17
2
4
0.679424
5v49
2.3
2,017
8WA
B
801
ic50
<
50
nM
-7.30103
MOAD
ic50<50.0nM
Q38C91
Methionyl-tRNA synthetase, putative
CN(CC[NH2+][C@@H]1CCNc2c(Cl)cc(Cl)cc21)c1nc2nc(Cl)ccc2[nH]1
426.759
3.4746
73.45
5
27
3
4
0.546204
5v4w
2.39
2,017
8WM
A
501
ec50
=
40
nM
-7.39794
BindingDB
EC50=40nM
P35557
Glucokinase
O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cccc21
478.571
3.5645
103.18
7
32
1
8
0.556964
5v54
3.9
2,018
89F
A
1201
ki
=
16.98
nM
-7.770062
BindingDB
Ki=16.98nM
P28222,P28222
5-hydroxytryptamine receptor 1B,OB-1 fused 5-HT1b receptor,5-hydroxytryptamine receptor 1B,5-hydroxytryptamine receptor 1B,OB-1 fused 5-HT1b receptor,5-hydroxytryptamine receptor 1B
CSc1ccc2c(c1)[C@@H]([NH+]1CCN(C)CC1)Cc1ccccc1S2
357.568
2.9872
7.68
2
24
1
3
0.827206
5v54
3.9
2,018
89F
B
1201
ki
=
16.98
nM
-7.770062
BindingDB
Ki=16.98nM
P28222,P28222
5-hydroxytryptamine receptor 1B,OB-1 fused 5-HT1b receptor,5-hydroxytryptamine receptor 1B,5-hydroxytryptamine receptor 1B,OB-1 fused 5-HT1b receptor,5-hydroxytryptamine receptor 1B
CSc1ccc2c(c1)[C@@H]([NH+]1CCN(C)CC1)Cc1ccccc1S2
357.568
2.9872
7.68
2
24
1
3
0.827206
5v5n
2.006
2,017
EDH
A
501
ic50
=
9.5
nM
-8.022276
MOAD
ic50=9.5nM
null
null
CCCn1/c(=N/C(=O)c2cccc(C(N)=O)c2)[nH]c2ccccc21
322.368
2.2194
93.24
4
24
2
3
0.770437
5v5y
1.9
2,017
8X7
A
601
kd
=
13.4
nM
-7.872895
MOAD
Kd=13.4nM
P30291
Wee1-like protein kinase
C=CCn1c(=O)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
501.615
1.4689
105.54
7
37
3
9
0.329497
5v67
1.78
2,018
IBI
A
201
kd
=
255
nM
-6.59346
BindingDB
IC50=1070nM,Kd=255nM
O60885
Bromodomain-containing protein 4
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H]([NH+]5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
619.835
2.8501
107.37
10
45
3
8
0.373026
5v7i
2.47
2,017
8Z1
A
601
ic50
=
13
nM
-7.886057
BindingDB
IC50=13.0nM
P34897,P34897
Serine hydroxymethyltransferase, mitochondrial,Serine hydroxymethyltransferase, mitochondrial
Cc1n[nH]c2c1[C@](c1cc(N3CCCC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
431.462
4.3655
90.96
3
31
2
5
0.753366
5v7i
2.47
2,017
8Z1
B
601
ic50
=
13
nM
-7.886057
BindingDB
IC50=13.0nM
P34897,P34897
Serine hydroxymethyltransferase, mitochondrial,Serine hydroxymethyltransferase, mitochondrial
Cc1n[nH]c2c1[C@](c1cc(N3CCCC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
431.462
4.3655
90.96
3
31
2
5
0.753366
5v7t
2.3
2,017
91V
A
1801
ic50
=
610
nM
-6.21467
MOAD
ic50=610.0nM
Q460N5
Poly [ADP-ribose] polymerase 14
c1ccc(C(O[C@H]2CC[N@@H+](CCCCNc3ccc4nncn4n3)CC2)c2ccccc2)cc1
457.602
3.1699
68.78
10
34
2
6
0.358192
5v80
2.252
2,018
971
A
402
ki
=
38.5
nM
-7.414539
BindingDB
Ki=38.5nM
P11309
Serine/threonine-protein kinase pim-1
CN1CCN(c2cc3c(-c4cccc(N5CC[NH2+]CC5)n4)n[nH]c3cn2)CC1=O
393.475
-0.3183
97.86
3
29
2
6
0.633137
5v82
1.888
2,017
96Y
A
401
ki
=
0.07
nM
-10.154902
MOAD
Ki=0.07nM
P11309
Serine/threonine-protein kinase pim-1
Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc([C@H]3C[NH2+]CCC3(F)F)n2)n1
408.436
2.26692
85.99
3
30
1
6
0.562096
5v83
2.002
2,017
8Z7
A
401
ic50
=
7
uM
-5.154902
MOAD
ic50=7.0uM
null
null
O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CC[N@H+](Cc2ccccc2)CC1
378.418
3.0744
45.57
4
27
3
1
0.752398
5v84
2.7
2,017
96V
A
602
ic50
=
190
nM
-6.721246
BindingDB
IC50=190nM
Q9BXF3,Q9BXF3
Cat eye syndrome critical region protein 2,Cat eye syndrome critical region protein 2
C=CCn1cc(C(=O)N(C)[C@H]2CC[N@H+]([C@@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O
433.576
2.70452
62.54
6
32
2
3
0.587431
5v84
2.7
2,017
96V
B
601
ic50
=
190
nM
-6.721246
BindingDB
IC50=190nM
Q9BXF3,Q9BXF3
Cat eye syndrome critical region protein 2,Cat eye syndrome critical region protein 2
C=CCn1cc(C(=O)N(C)[C@H]2CC[N@H+]([C@@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O
433.576
2.70452
62.54
6
32
2
3
0.587431
5v84
2.7
2,017
96V
C
601
ic50
=
190
nM
-6.721246
BindingDB
IC50=190nM
Q9BXF3
Cat eye syndrome critical region protein 2
C=CCn1cc(C(=O)N(C)[C@H]2CC[N@H+]([C@@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O
433.576
2.70452
62.54
6
32
2
3
0.587431
5v84
2.7
2,017
96V
D
602
ic50
=
190
nM
-6.721246
BindingDB
IC50=190nM
Q9BXF3
Cat eye syndrome critical region protein 2
C=CCn1cc(C(=O)N(C)[C@H]2CC[N@H+]([C@@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O
433.576
2.70452
62.54
6
32
2
3
0.587431
5v86
1.374
2,017
8ZA
A
2001
ic50
=
80
nM
-7.09691
MOAD
ic50=80.0nM
null
null
CCCC[N@H+]1CC[C@H](N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
435.419
4.8749
36.78
7
29
2
1
0.639573
5v8o
3.1
2,017
8ZM
A
602
kd
=
170,000
nM
-3.769551
BindingDB
Kd=170000nM,IC50=78000nM
Q8N884
Cyclic GMP-AMP synthase
Oc1cc(-c2ccccc2)nc2nnnn12
213.2
0.8919
76.2
1
16
1
6
0.649252
5v8o
3.1
2,017
8ZM
B
602
kd
=
170,000
nM
-3.769551
BindingDB
Kd=170000nM,IC50=78000nM
Q8N884
Cyclic GMP-AMP synthase
Oc1cc(-c2ccccc2)nc2nnnn12
213.2
0.8919
76.2
1
16
1
6
0.649252
5v8o
3.1
2,017
8ZM
B
603
kd
=
170,000
nM
-3.769551
BindingDB
Kd=170000nM,IC50=78000nM
Q8N884
Cyclic GMP-AMP synthase
Oc1cc(-c2ccccc2)nc2nnnn12
213.2
0.8919
76.2
1
16
1
6
0.649252
5v8p
2.501
2,017
90G
A
502
ki
=
10.2
uM
-4.9914
MOAD
Ki=10.2uM
P0DPI1
Botulinum neurotoxin type A
O=C(CS)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
267.741
2.5984
57.78
3
17
3
3
0.748945
5v8p
2.501
2,017
90G
B
501
ki
=
10.2
uM
-4.9914
MOAD
Ki=10.2uM
P0DPI1
Botulinum neurotoxin type A
O=C(CS)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
267.741
2.5984
57.78
3
17
3
3
0.748945
5v8q
1.44
2,017
97A
A
1004
ic50
=
3.6
nM
-8.443697
MOAD
ic50=3.6nM
P10275
Androgen receptor
CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
298.264
2.45328
64.33
2
21
1
3
0.911823
5v9f
2.05
2,017
SPV
A
705
ki
=
37
uM
-4.431798
MOAD
Ki=37.0uM
P07379
Phosphoenolpyruvate carboxykinase, cytosolic [GTP]
O=C([O-])C(=O)CS(=O)(=O)[O-]
166.11
-3.1494
114.4
3
10
0
6
0.322756
5v9g
1.95
2,017
OXL
A
704
ki
=
441
uM
-3.355561
MOAD
Ki=441.0uM
P07379
Phosphoenolpyruvate carboxykinase, cytosolic [GTP]
O=C([O-])C(=O)[O-]
88.018
-3.5138
80.26
0
6
0
4
0.287408
5v9p
3.0
2,017
90S
A
904
ic50
=
0.74
nM
-9.130768
BindingDB
IC50=0.740nM
P29375
Lysine-specific demethylase 5A
CC(C)c1cc(C(=O)N2CC[C@H](n3cc(Br)cn3)C2)[nH]n1
352.236
2.5793
66.81
3
21
1
4
0.923384
5v9t
3.05
2,017
90V
A
904
kd
=
2,400
nM
-5.619789
BindingDB
IC50=570nM,Kd=2400nM,EC50=960nM
P29375
Lysine-specific demethylase 5A
CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)[nH]n1
290.367
1.2738
78.09
4
21
2
3
0.876381
5v9t
3.05
2,017
90V
B
904
kd
=
2,400
nM
-5.619789
BindingDB
IC50=570nM,Kd=2400nM,EC50=960nM
P29375
Lysine-specific demethylase 5A
CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)[nH]n1
290.367
1.2738
78.09
4
21
2
3
0.876381
5vad
2.36
2,017
91Y
A
1601
kd
=
0.76
nM
-9.119186
MOAD
Kd=0.76nM
P07814
Bifunctional glutamate/proline--tRNA ligase
O=C(NC1Cc2ccccc2C1)c1nccnc1NC(=O)C1CCCCC1
364.449
2.8926
83.98
4
27
2
4
0.873663
5vad
2.36
2,017
91Y
B
1601
kd
=
0.76
nM
-9.119186
MOAD
Kd=0.76nM
P07814,P07814
Bifunctional glutamate/proline--tRNA ligase,Bifunctional glutamate/proline--tRNA ligase
O=C(NC1Cc2ccccc2C1)c1nccnc1NC(=O)C1CCCCC1
364.449
2.8926
83.98
4
27
2
4
0.873663
5vam
2.1
2,017
92J
A
801
ic50
=
0.4
nM
-9.39794
BindingDB
IC50=0.400000nM,EC50=796nM
P15056,P15056
Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf
Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1
542.558
5.11752
85.81
6
39
1
7
0.463013
5vam
2.1
2,017
92J
B
801
ic50
=
0.4
nM
-9.39794
BindingDB
IC50=0.400000nM,EC50=796nM
P15056,P15056
Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf
Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1
542.558
5.11752
85.81
6
39
1
7
0.463013
5var
1.83
2,018
92Y
A
1101
kd
=
81.7
uM
-4.087778
MOAD
Kd=81.7uM
O75164
Lysine-specific demethylase 4A
C[NH+](C)C[C@H]1[C@H]2CC[C@](c3ccccc3)(C2)[C@H]1O
246.374
0.8597
24.67
3
18
2
1
0.812224
5vb5
2.226
2,017
92A
A
602
kd
=
0.35
uM
-6.455932
MOAD
Kd=0.35uM
null
null
CC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N1CCC(C)CC1
526.121
5.6333
78.51
11
37
2
3
0.39862
5vb6
2.041
2,017
927
A
602
kd
=
0.43
uM
-6.366532
MOAD
Kd=0.43uM
null
null
CC(C)=CCN(C(=O)N(C)[C@H]1CC[C@H](c2ccncc2)CC1)c1cccc(NC(=O)c2ccccc2)c1
496.655
6.8847
65.54
7
37
1
3
0.362494
5vb7
2.335
2,017
921
A
602
kd
=
0.19
uM
-6.721246
MOAD
Kd=0.19uM
null
null
CC(C)=CCN(C(=O)N(C)[C@H]1CC[C@H](c2ccncc2)CC1)c1cccc(Oc2ccccc2)c1
469.629
7.4247
45.67
7
35
0
3
0.338156
5vbq
1.65
2,018
R78
A
201
ic50
=
1,400
nM
-5.853872
BindingDB
IC50=1400nM
Q58F21
Bromodomain testis-specific protein
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[N@H+](C)CC4)cc3OC)nc2N1C1CCCC1
522.674
2.1397
104.13
7
38
3
7
0.511924
5vbq
1.65
2,018
R78
B
201
ic50
=
1,400
nM
-5.853872
BindingDB
IC50=1400nM
Q58F21
Bromodomain testis-specific protein
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[N@H+](C)CC4)cc3OC)nc2N1C1CCCC1
522.674
2.1397
104.13
7
38
3
7
0.511924
5vc3
1.97
2,017
DB8
A
601
kd
=
77.5
nM
-7.110698
MOAD
Kd=77.5nM
P30291
Wee1-like protein kinase
COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
531.464
3.77328
84.08
9
36
2
7
0.407013
5vc4
2.1
2,017
XZN
A
601
kd
=
43.7
nM
-7.359519
MOAD
Kd=43.7nM
P30291
Wee1-like protein kinase
COc1cc2c(Nc3cc(Cl)c(OC)c(Cl)c3)c(C#N)cnc2cc1OCCC[NH+]1CCN(C)CC1
531.464
3.77328
84.08
9
36
2
7
0.407013