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
6s7z
1.85
2,019
KZN
C
501
ic50
=
2.2
uM
-5.657577
MOAD
ic50=2.2uM
P9WN93,P9WN93
Fumarate hydratase class II,Fumarate hydratase class II
COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12
504.568
2.8599
121.46
6
36
2
6
0.416537
6s86
2.6
2,019
C2E
B
401
kd
=
1,210
nM
-5.917215
BindingDB
EC50=4500nM,Kd=1210nM
Q86WV6,Q86WV6
Stimulator of Interferon genes,Stimulator of Interferon genes
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1
688.4
-4.3122
355.28
2
46
6
22
0.10841
6s88
1.59
2,019
L0K
A
501
ic50
=
0.67
uM
-6.173925
MOAD
ic50=0.67uM
P9WN93,P9WN93
Fumarate hydratase class II,Fumarate hydratase class II
COc1ccc(S(=O)(=O)N2CCc3ccccc3CC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12
518.595
2.9024
121.46
6
37
2
6
0.404905
6s88
1.59
2,019
L0K
C
501
ic50
=
0.67
uM
-6.173925
MOAD
ic50=0.67uM
P9WN93,P9WN93
Fumarate hydratase class II,Fumarate hydratase class II
COc1ccc(S(=O)(=O)N2CCc3ccccc3CC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12
518.595
2.9024
121.46
6
37
2
6
0.404905
6s90
1.82
2,019
L0Z
A
701
ic50
=
13
nM
-7.886057
MOAD
ic50=13.0nM
Q06187
Tyrosine-protein kinase BTK
Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc2[nH]c(-c3ccc(C(=O)N4CC[NH+](C)CC4)cc3)cc12
587.748
5.12062
95.42
5
44
3
4
0.266091
6s90
1.82
2,019
L0Z
B
701
ic50
=
13
nM
-7.886057
MOAD
ic50=13.0nM
Q06187
Tyrosine-protein kinase BTK
Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc2[nH]c(-c3ccc(C(=O)N4CC[NH+](C)CC4)cc3)cc12
587.748
5.12062
95.42
5
44
3
4
0.266091
6sa2
1.5
2,020
L25
A
302
kd
=
0.08
uM
-7.09691
MOAD
Kd=0.08uM
O60885
Bromodomain-containing protein 4
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
461.54
2.51402
117.8
5
32
2
6
0.660917
6sa3
1.8
2,020
L2N
A
201
kd
=
0.42
uM
-6.376751
MOAD
Kd=0.42uM
O60885
Bromodomain-containing protein 4
COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
475.591
1.01212
113.01
5
33
3
5
0.559002
6saf
2.05
2,019
L2Q
A
201
ki
=
0.23
uM
-6.638272
MOAD
Ki=0.23uM
Q13451
Peptidyl-prolyl cis-trans isomerase FKBP5
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCC(=O)[C@@H]3CCCC[C@H]32)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC
691.886
4.3814
105.04
13
50
1
8
0.309042
6sah
1.5
2,020
L2W
A
201
kd
=
0.26
uM
-6.585027
MOAD
Kd=0.26uM
O60885
Bromodomain-containing protein 4
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
459.568
3.66772
108.57
5
32
2
5
0.663441
6saj
1.5
2,020
L2Z
A
204
kd
=
0.05
uM
-7.30103
MOAD
Kd=0.05uM
O60885
Bromodomain-containing protein 4
COc1ccc(S(=O)(=O)N2CC3(COC3)C2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
473.551
2.51402
117.8
5
33
2
6
0.644605
6sal
1.61
2,019
L3E
A
601
ic50
=
0.264
uM
-6.578396
MOAD
ic50=0.264uM
P51449
Nuclear receptor ROR-gamma
O=C([O-])c1ccc(/N=C/c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
458.803
5.123
94.31
5
32
1
5
0.419701
6sam
2.5
2,020
L3H
A
603
ic50
=
0.0645
uM
-7.19044
MOAD
ic50=0.0645uM
P06276
Cholinesterase
O=C(Nc1ccccc1)O[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1
337.443
2.4498
42.77
3
25
2
2
0.903421
6sb8
1.5
2,020
L45
A
201
kd
=
0.07
uM
-7.154902
MOAD
Kd=0.07uM
O60885
Bromodomain-containing protein 4
CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c3c2CCCCC3=O)c1
433.53
3.22062
119.57
6
30
3
5
0.477254
6sbh
0.95
2,020
L4K
A
304
ki
=
0.0008
nM
-12.09691
BindingDB
Ki=0.0008nM
P00918
Carbonic anhydrase 2
CCCCCc1ccc(S(N)(=O)=O)cc1
227.329
2.0667
60.16
5
15
1
2
0.782672
6sbo
1.48
2,019
L5B
A
4000
ic50
=
15
nM
-7.823909
BindingDB
IC50=15.0nM,EC50=0.200000nM
P03372
Estrogen receptor
O=C([O-])c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CC[N@@H+](CCCF)C2)cc1
554.489
5.0479
53.8
8
38
1
3
0.424445
6sbo
1.48
2,019
L5B
B
4000
ic50
=
15
nM
-7.823909
BindingDB
IC50=15.0nM,EC50=0.200000nM
P03372
Estrogen receptor
O=C([O-])c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CC[N@H+](CCCF)C2)cc1
554.489
5.0479
53.8
8
38
1
3
0.424445
6sbq
1.33
2,020
7ML
A
1102
ki
=
0.04
uM
-7.39794
MOAD
Ki=0.04uM
O96935
M1-family alanyl aminopeptidase
[NH3+][C@H]1CCc2cccc(-c3ccccc3)c2CC1(O)O
270.352
1.1337
68.1
1
20
3
2
0.537006
6sbr
1.54
2,020
L5E
A
1102
ki
=
0.005
uM
-8.30103
MOAD
Ki=0.005uM
O96935
M1-family alanyl aminopeptidase
[NH3+][C@H]1CCc2c(Br)ccc(Br)c2CC1(O)O
352.046
0.9917
68.1
0
16
3
2
0.481714
6sbt
2.3
2,019
L5H
A
303
ki
=
43
nM
-7.366532
MOAD
Ki=43.0nM
P22756
Glutamate receptor ionotropic, kainate 1
O=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc21)c1ccccc1
415.331
2.2782
101.78
3
30
2
6
0.501449
6sd7
1.05
2,020
L7T
A
304
kd
=
27
nM
-7.568636
BindingDB
Kd=27nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
247.144
1.0295
60.16
1
15
1
2
0.457424
6sd9
2.35
2,019
88Z
A
1402
ic50
=
0.4
nM
-9.39794
BindingDB
IC50=0.400000nM
P08581
Hepatocyte growth factor receptor
COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1
633.672
4.3553
112.45
12
46
3
7
0.15714
6sdc
1.67
2,019
88Z
A
1401
ic50
=
0.4
nM
-9.39794
BindingDB
IC50=0.400000nM
P08581
Hepatocyte growth factor receptor
COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1
633.672
4.3553
112.45
12
46
3
7
0.15714
6sdd
1.93
2,019
353
A
1401
ic50
=
3.9
nM
-8.408935
BindingDB
IC50=3.9nM
P08581
Hepatocyte growth factor receptor
CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
512.9
5.1896
108.47
7
36
2
7
0.352615
6sde
2.49
2,019
V0L
A
1401
ic50
=
2
nM
-8.69897
BindingDB
IC50=2.0nM
P08581
Hepatocyte growth factor receptor
C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
345.37
1.8788
91.61
3
26
0
9
0.495686
6sds
1.26
2,020
L8N
A
302
ki
=
37.9
nM
-7.421361
MOAD
Ki=37.9nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1ccc(O[P@](=O)([O-])c2ccccc2)cc1
312.263
0.5917
109.52
4
20
1
5
0.830963
6sdt
1.94
2,020
L8N
A
302
ki
=
16.1
nM
-7.793174
MOAD
Ki=16.1nM
P43166
Carbonic anhydrase 7
NS(=O)(=O)c1ccc(O[P@](=O)([O-])c2ccccc2)cc1
312.263
0.5917
109.52
4
20
1
5
0.830963
6sfc
2.0
2,019
L9T
B
501
kd
=
5.2
uM
-5.283997
MOAD
Kd=5.2uM
O75530
Polycomb protein EED
Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C)n1
328.397
3.19282
61.2
4
23
1
7
0.796795
6sfi
1.6
2,019
LB5
A
401
ic50
=
26
nM
-7.585027
BindingDB
IC50=26nM
Q16539
Mitogen-activated protein kinase 14
Cc1ccccc1-n1cc(C(=O)NCc2ncc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)s2)cn1
508.648
3.51142
132
10
36
3
7
0.385547
6sfj
1.95
2,019
LBB
A
401
ic50
=
18
nM
-7.744727
BindingDB
IC50=18nM
Q16539
Mitogen-activated protein kinase 14
Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2C)c1
501.631
4.68564
119.11
9
37
3
5
0.394136
6sfk
1.8
2,019
LB8
A
405
ic50
=
71
nM
-7.148742
BindingDB
IC50=71nM
Q16539
Mitogen-activated protein kinase 14
Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
555.601
5.39602
119.11
9
40
3
5
0.327744
6sfo
1.75
2,019
LBE
A
402
ic50
=
3.7
nM
-8.431798
BindingDB
IC50=3.7nM
Q16539
Mitogen-activated protein kinase 14
Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1
459.594
4.4748
102.04
9
34
3
5
0.410796
6sfq
1.0
2,020
7Q1
A
304
kd
=
2,600
nM
-5.585027
BindingDB
Kd=2600nM
P00918
Carbonic anhydrase 2
O=C1NC(=O)[C@@H](c2ccccc2)O1
177.159
0.9941
55.4
1
13
1
3
0.695568
6sg0
1.13
2,020
FUN
A
306
ki
=
65,000
nM
-4.187087
BindingDB
Ki=6.5e+4nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl
329.741
0.556
125.46
5
21
2
6
0.824922
6si0
1.53
2,020
LEK
A
402
kd
=
5.3
uM
-5.275724
MOAD
Kd=5.3uM
P04637
Cellular tumor antigen p53
CCn1c2ccc(C[NH2+]C)cc2c2ccc(-c3cscn3)cc21
322.457
3.6311
34.43
4
23
1
3
0.611544
6si0
1.53
2,020
LEK
B
402
kd
=
5.3
uM
-5.275724
MOAD
Kd=5.3uM
P04637
Cellular tumor antigen p53
CCn1c2ccc(C[NH2+]C)cc2c2ccc(-c3cscn3)cc21
322.457
3.6311
34.43
4
23
1
3
0.611544
6si3
1.4
2,020
LEB
A
402
kd
=
4
uM
-5.39794
MOAD
Kd=4.0uM
P04637
Cellular tumor antigen p53
C[NH2+]Cc1ccc2c(c1)c1ccc(Br)cc1n2CC(F)(F)F
372.208
3.8125
21.54
3
22
1
1
0.722382
6si3
1.4
2,020
LEB
B
402
kd
=
4
uM
-5.39794
MOAD
Kd=4.0uM
P04637
Cellular tumor antigen p53
C[NH2+]Cc1ccc2c(c1)c1ccc(Br)cc1n2CC(F)(F)F
372.208
3.8125
21.54
3
22
1
1
0.722382
6si4
1.8
2,020
LEK
A
402
kd
=
5.9
uM
-5.229148
MOAD
Kd=5.9uM
P04637
Cellular tumor antigen p53
CCn1c2ccc(C[NH2+]C)cc2c2ccc(-c3cscn3)cc21
322.457
3.6311
34.43
4
23
1
3
0.611544
6si4
1.8
2,020
LEK
B
402
kd
=
5.9
uM
-5.229148
MOAD
Kd=5.9uM
P04637
Cellular tumor antigen p53
CCn1c2ccc(C[NH2+]C)cc2c2ccc(-c3cscn3)cc21
322.457
3.6311
34.43
4
23
1
3
0.611544
6si9
1.9
2,020
GDP
A
401
kd
=
18.2
nM
-7.739929
MOAD
Kd=18.2nM
P0A031
Cell division protein FtsZ
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
6sjm
2.52
2,019
LFZ
A
501
ec50
=
80
nM
-7.09691
BindingDB
EC50=80nM
P19793
Retinoic acid receptor RXR-alpha
O=C([O-])Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
347.234
3.6836
40.13
3
24
0
2
0.794917
6sk9
2.0
2,020
F9N
A
301
ic50
=
1.42
uM
-5.847712
MOAD
ic50=1.42uM
P51955
Serine/threonine-protein kinase Nek2
C[NH+](C)CCCNS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
488.638
1.8685
126.33
11
34
4
7
0.303598
6slg
1.33
2,019
LHZ
A
401
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P28482
Mitogen-activated protein kinase 1
COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1
494.506
3.07482
102.99
7
36
1
9
0.421235
6sm8
1.85
2,020
LKT
A
1201
ic50
=
0.02
uM
-7.69897
MOAD
ic50=0.02uM
P23458
Tyrosine-protein kinase JAK1
N#CC[C@@H]([C@H]1CCN(c2cccc(Cl)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
442.914
4.32776
110.21
5
32
1
7
0.492182
6sm8
1.85
2,020
LKT
B
1201
ic50
=
0.02
uM
-7.69897
MOAD
ic50=0.02uM
P23458
Tyrosine-protein kinase JAK1
N#CC[C@@H]([C@H]1CCN(c2cccc(Cl)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
442.914
4.32776
110.21
5
32
1
7
0.492182
6smb
2.04
2,020
LKQ
A
1201
ic50
=
0.018
uM
-7.744727
MOAD
ic50=0.018uM
P23458
Tyrosine-protein kinase JAK1
COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)c4cccnc4C)cccc23)n1
468.521
4.37474
122.64
6
35
3
8
0.33802
6smb
2.04
2,020
LKQ
B
1201
ic50
=
0.018
uM
-7.744727
MOAD
ic50=0.018uM
P23458
Tyrosine-protein kinase JAK1
COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)c4cccnc4C)cccc23)n1
468.521
4.37474
122.64
6
35
3
8
0.33802
6smn
1.63
2,020
MTX
A
603
ki
=
270.2
uM
-3.568315
MOAD
Ki=270.2uM
Q94C74,Q94C74,Q94C74
Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial
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
6smn
1.63
2,020
MTX
B
2404
ki
=
270.2
uM
-3.568315
MOAD
Ki=270.2uM
Q94C74,Q94C74,Q94C74
Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial
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
6smn
1.63
2,020
MTX
C
617
ki
=
270.2
uM
-3.568315
MOAD
Ki=270.2uM
Q94C74,Q94C74,Q94C74
Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial
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
6smn
1.63
2,020
MTX
C
603
ki
=
270.2
uM
-3.568315
MOAD
Ki=270.2uM
Q94C74,Q94C74,Q94C74
Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial
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
6smr
2.12
2,020
MTX
A
503
ki
=
179.3
uM
-3.74642
MOAD
Ki=179.3uM
O23254,O23254,O23254
Serine hydroxymethyltransferase 4,Serine hydroxymethyltransferase 4,Serine hydroxymethyltransferase 4
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
6smr
2.12
2,020
MTX
B
501
ki
=
179.3
uM
-3.74642
MOAD
Ki=179.3uM
O23254,O23254,O23254
Serine hydroxymethyltransferase 4,Serine hydroxymethyltransferase 4,Serine hydroxymethyltransferase 4
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
6smr
2.12
2,020
MTX
D
703
ki
=
179.3
uM
-3.74642
MOAD
Ki=179.3uM
O23254,O23254,O23254
Serine hydroxymethyltransferase 4,Serine hydroxymethyltransferase 4,Serine hydroxymethyltransferase 4
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
6smw
1.54
2,020
LYA
A
710
ki
=
119.4
uM
-3.922996
MOAD
Ki=119.4uM
Q94C74,Q94C74,Q94C74
Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
425.401
-2.003
196.92
9
31
4
8
0.301554
6smw
1.54
2,020
LYA
C
608
ki
=
119.4
uM
-3.922996
MOAD
Ki=119.4uM
Q94C74,Q94C74,Q94C74
Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
425.401
-2.003
196.92
9
31
4
8
0.301554
6smw
1.54
2,020
LYA
D
1305
ki
=
119.4
uM
-3.922996
MOAD
Ki=119.4uM
Q94C74,Q94C74,Q94C74
Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial,Serine hydroxymethyltransferase 2, mitochondrial
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1
425.401
-2.003
196.92
9
31
4
8
0.301554
6sp1
2.57
2,020
LQ8
A
701
ic50
=
183
nM
-6.737549
BindingDB
IC50=183nM
Q14145,Q14145
Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1
O=C([O-])[C@H]1CCCC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
505.547
1.336
127.28
7
37
1
7
0.562696
6sp4
2.59
2,020
LQK
A
701
ic50
=
2,545
nM
-5.594312
BindingDB
IC50=2545nM
Q14145,Q14145,Q14145,Q14145
Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1
NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
477.517
1.2912
130.24
7
35
2
6
0.578238
6sp4
2.59
2,020
LQK
B
701
ic50
=
2,545
nM
-5.594312
BindingDB
IC50=2545nM
Q14145,Q14145
Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1
NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
477.517
1.2912
130.24
7
35
2
6
0.578238
6sp4
2.59
2,020
LQK
C
701
ic50
=
2,545
nM
-5.594312
BindingDB
IC50=2545nM
Q14145,Q14145,Q14145,Q14145
Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1
NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
477.517
1.2912
130.24
7
35
2
6
0.578238
6sp4
2.59
2,020
LQK
D
701
ic50
=
2,545
nM
-5.594312
BindingDB
IC50=2545nM
Q14145,Q14145
Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1
NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
477.517
1.2912
130.24
7
35
2
6
0.578238
6sp4
2.59
2,020
LQK
E
701
ic50
=
2,545
nM
-5.594312
BindingDB
IC50=2545nM
Q14145,Q14145,Q14145,Q14145
Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1
NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
477.517
1.2912
130.24
7
35
2
6
0.578238
6sp4
2.59
2,020
LQK
F
701
ic50
=
2,545
nM
-5.594312
BindingDB
IC50=2545nM
Q14145,Q14145
Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1
NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
477.517
1.2912
130.24
7
35
2
6
0.578238
6spn
1.45
2,020
B3M
A
603
kd
=
1.2
mM
-2.920819
MOAD
Kd=1.2mM
P00959
Methionine--tRNA ligase
CSCC[C@H]([NH3+])CC(=O)[O-]
163.242
-1.51
67.77
5
10
1
3
0.535541
6spo
1.2
2,020
MET
A
606
kd
=
0.05
mM
-4.30103
MOAD
Kd=0.05mM
P00959
Methionine--tRNA ligase
CSCC[C@H]([NH3+])C(=O)[O-]
149.215
-1.9001
67.77
4
9
1
3
0.507422
6spq
1.38
2,020
MET
A
702
kd
=
0.029
mM
-4.537602
MOAD
Kd=0.029mM
P00959
Methionine--tRNA ligase
CSCC[C@H]([NH3+])C(=O)[O-]
149.215
-1.9001
67.77
4
9
1
3
0.507422
6spr
1.48
2,020
B3M
A
702
kd
=
0.56
mM
-3.251812
MOAD
Kd=0.56mM
P00959
Methionine--tRNA ligase
CSCC[C@H]([NH3+])CC(=O)[O-]
163.242
-1.51
67.77
5
10
1
3
0.535541
6sq5
1.84
2,020
LRW
A
302
ic50
>
1,000
uM
-3
MOAD
ic50>1000.0uM
P9WGR1
Enoyl-[acyl-carrier-protein] reductase [NADH]
O=C([O-])/C=C/c1cccc(C(F)(F)F)c1
215.15
1.4685
40.13
2
15
0
2
0.7006
6sql
2.35
2,020
LTK
A
302
ic50
=
310
nM
-6.508638
MOAD
ic50=310.0nM
P9WGR1
Enoyl-[acyl-carrier-protein] reductase [NADH]
Cc1c(S(=O)(=O)Nc2cccc(C[NH3+])c2)sc2ccc(Cl)cc12
367.903
3.40582
73.81
4
23
2
3
0.741136
6srh
1.25
2,019
LU8
A
501
ic50
=
29
nM
-7.537602
BindingDB
IC50=29nM
Q04771
Activin receptor type-1
COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)c2C)cc(OC)c1OC
433.572
4.14192
45.02
6
32
1
4
0.634634
6srh
1.25
2,019
LU8
B
501
ic50
=
29
nM
-7.537602
BindingDB
IC50=29nM
Q04771
Activin receptor type-1
COc1cc(-c2cncc(-c3ccc([C@H]4CC[N@@H+](C)CC4)cc3)c2C)cc(OC)c1OC
433.572
4.14192
45.02
6
32
1
4
0.634634
6ssq
2.3
2,019
754
A
501
ki
=
2,587
nM
-5.587204
BindingDB
EC50=10nM,Ki=2587nM
P10826
Retinoic acid receptor beta
CCCOc1cc2c(cc1/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC2(C)C
395.563
5.4801
49.36
7
29
0
3
0.453596
6ssq
2.3
2,019
754
B
501
ki
=
2,587
nM
-5.587204
BindingDB
EC50=10nM,Ki=2587nM
P10826,Q15788
Retinoic acid receptor beta,Nuclear receptor coactivator 1
CCCOc1cc2c(cc1/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC2(C)C
395.563
5.4801
49.36
7
29
0
3
0.453596
6st3
2.426
2,019
LUW
A
601
ic50
=
0.256
uM
-6.59176
MOAD
ic50=0.256uM
Q9GZT9
Egl nine homolog 1
O=C(NCc1ccc(Oc2ccccc2)cc1)c1cnc(-n2cccn2)[nH]c1=O
387.399
2.6779
101.9
6
29
2
6
0.529602
6st3
2.426
2,019
LUW
B
502
ic50
=
0.256
uM
-6.59176
MOAD
ic50=0.256uM
Q9GZT9
Egl nine homolog 1
O=C(NCc1ccc(Oc2ccccc2)cc1)c1cnc(-n2cccn2)[nH]c1=O
387.399
2.6779
101.9
6
29
2
6
0.529602
6std
1.8
1,999
MS2
A
601
ki
=
2.3
nM
-8.638272
MOAD
Ki=2.3nM
P56221,P56221
Scytalone dehydratase,Scytalone dehydratase
C[C@@H](NC(=O)[C@]1([S@](C)=O)[C@@H](C)C1(Cl)Cl)c1ccc(Br)cc1
413.164
3.5672
46.17
4
21
1
2
0.76798
6std
1.8
1,999
MS2
B
600
ki
=
2.3
nM
-8.638272
MOAD
Ki=2.3nM
P56221,P56221
Scytalone dehydratase,Scytalone dehydratase
C[C@@H](NC(=O)[C@]1([S@](C)=O)[C@@H](C)C1(Cl)Cl)c1ccc(Br)cc1
413.164
3.5672
46.17
4
21
1
2
0.76798
6std
1.8
1,999
MS2
C
602
ki
=
2.3
nM
-8.638272
MOAD
Ki=2.3nM
P56221,P56221
Scytalone dehydratase,Scytalone dehydratase
C[C@@H](NC(=O)[C@]1([S@](C)=O)[C@@H](C)C1(Cl)Cl)c1ccc(Br)cc1
413.164
3.5672
46.17
4
21
1
2
0.76798
6sti
1.892
2,019
754
A
501
ki
=
8
nM
-8.09691
BindingDB
Ki=8nM,EC50=2nM
P19793
Retinoic acid receptor RXR-alpha
CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC2(C)C
395.563
5.4801
49.36
7
29
0
3
0.453596
6suk
1.75
2,020
FT8
A
806
ic50
=
8
nM
-8.09691
MOAD
ic50=8.0nM
P08473
Neprilysin
O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)[O-])N2C1=O)[C@@H](S)Cc1ccccc1
407.537
0.6063
89.54
5
27
2
6
0.698268
6sul
1.35
2,020
UAM
A
406
kd
=
80
nM
-7.09691
MOAD
Kd=80.0nM
A8FAR5,A8FAR5
Phosphotransferase enzyme family protein, amicoumacin kinase,Phosphotransferase enzyme family protein, amicoumacin kinase
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1
424.474
-1.7877
186.82
9
30
6
7
0.252546
6sul
1.35
2,020
UAM
B
405
kd
=
80
nM
-7.09691
MOAD
Kd=80.0nM
A8FAR5,A8FAR5
Phosphotransferase enzyme family protein, amicoumacin kinase,Phosphotransferase enzyme family protein, amicoumacin kinase
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1
424.474
-1.7877
186.82
9
30
6
7
0.252546
6sul
1.35
2,020
UAM
C
405
kd
=
80
nM
-7.09691
MOAD
Kd=80.0nM
A8FAR5,A8FAR5
Phosphotransferase enzyme family protein, amicoumacin kinase,Phosphotransferase enzyme family protein, amicoumacin kinase
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1
424.474
-1.7877
186.82
9
30
6
7
0.252546
6sul
1.35
2,020
UAM
D
406
kd
=
80
nM
-7.09691
MOAD
Kd=80.0nM
A8FAR5,A8FAR5
Phosphotransferase enzyme family protein, amicoumacin kinase,Phosphotransferase enzyme family protein, amicoumacin kinase
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1
424.474
-1.7877
186.82
9
30
6
7
0.252546
6suo
1.74
2,019
LVH
A
601
ic50
=
0
M
-8
MOAD
ic50=1e-08M
P03372
Estrogen receptor
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)[O-])cc2F)[N@@H+]1CC(C)(C)F
456.508
3.0503
60.36
5
33
2
2
0.58016
6suo
1.74
2,019
LVH
B
601
ic50
=
0
M
-8
MOAD
ic50=1e-08M
P03372
Estrogen receptor
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)[O-])cc2F)[N@@H+]1CC(C)(C)F
456.508
3.0503
60.36
5
33
2
2
0.58016
6sv5
2.0
2,020
ATP
A
401
kd
=
50
nM
-7.30103
MOAD
Kd=50.0nM
A8FAR5
Phosphotransferase enzyme family protein, amicoumacin kinase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
503.15
-4.157
290.45
8
31
3
18
0.28788
6sw1
1.8
2,020
FAD
A
501
kd
=
37.5
nM
-7.425969
MOAD
Kd=37.5nM
Q9HWJ1
Probable FAD-dependent monooxygenase
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
783.541
-3.68796
368.59
13
53
7
23
0.044623
6sw2
1.7
2,020
FAD
A
401
kd
=
259.8
nM
-6.585361
MOAD
Kd=259.8nM
Q9HWJ1
Probable FAD-dependent monooxygenase
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
783.541
-3.68796
368.59
13
53
7
23
0.044623
6sw2
1.7
2,020
61M
A
402
kd
=
38.44
uM
-4.415217
MOAD
Kd=38.44uM
Q9HWJ1
Probable FAD-dependent monooxygenase
Nc1ccccc1C(=O)CC(=O)[O-]
178.167
-0.4085
83.22
3
13
1
4
0.387217
6sy3
0.95
2,020
LXW
A
303
ki
=
497
uM
-3.303644
MOAD
Ki=497.0uM
P00760
Cationic Trypsin
[NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(c1ccccc1)c1ccccc1
429.544
2.1314
89.94
7
32
2
3
0.602939
6syz
2.28
2,020
M1E
A
601
ic50
>
1,000
uM
-3
MOAD
ic50>1000.0uM
Q96MU7
YTH domain-containing protein 1
CNc1ncnc2ccsc12
165.221
1.733
37.81
1
11
1
4
0.698937
6syz
2.28
2,020
M1E
B
601
ic50
>
1,000
uM
-3
MOAD
ic50>1000.0uM
Q96MU7,Q96MU7
YTH domain-containing protein 1,YTH domain-containing protein 1
CNc1ncnc2ccsc12
165.221
1.733
37.81
1
11
1
4
0.698937
6sz1
1.75
2,020
M0W
A
601
ic50
>
1,000
uM
-3
MOAD
ic50>1000.0uM
Q96MU7
YTH domain-containing protein 1
CNc1ncnc2ccccc12
159.192
1.6715
37.81
1
12
1
3
0.687375
6sz1
1.75
2,020
M0W
B
601
ic50
>
1,000
uM
-3
MOAD
ic50>1000.0uM
Q96MU7,Q96MU7
YTH domain-containing protein 1,YTH domain-containing protein 1
CNc1ncnc2ccccc12
159.192
1.6715
37.81
1
12
1
3
0.687375
6sz7
2.31
2,020
M1Q
A
601
ic50
=
1,615
uM
-2.791827
MOAD
ic50=1615.0uM
A0A2K6KCS5
YTH domain-containing protein 1
O=C1N=C2CCCC[C@H]2C(=O)N1
166.18
0.8674
58.53
0
12
1
2
0.580003
6sz7
2.31
2,020
M1Q
B
601
ic50
=
1,615
uM
-2.791827
MOAD
ic50=1615.0uM
A0A2K6KCS5,A0A2K6KCS5
YTH domain-containing protein 1,YTH domain-containing protein 1
O=C1N=C2CCCC[C@H]2C(=O)N1
166.18
0.8674
58.53
0
12
1
2
0.580003
6sz8
1.47
2,020
M1Z
B
601
ic50
>
1,000
uM
-3
MOAD
ic50>1000.0uM
A0A2K6KCS5,A0A2K6KCS5
YTH domain-containing protein 1,YTH domain-containing protein 1
O=C1CC(N2CCCC2)=NC(=O)N1
181.195
0.1206
61.77
0
13
1
3
0.57704