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
1bic
1.9
1,993
BCT
A
498
ki
=
85,000,000
nM
-1.070581
BindingDB
Ki=85000000nM
P00918
CARBONIC ANHYDRASE II
O=C([O-])[O-]
60.008
-2.447
63.19
0
4
0
3
0.311555
1bil
2.4
1,996
0IU
A
391
ic50
=
0.5
nM
-9.30103
MOAD
ic50=0.5nM
P00797
Renin
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c1ccccc1)Cc1csc(N)n1
643.895
4.1752
149.09
16
45
4
8
0.214516
1bil
2.4
1,996
0IU
B
391
ic50
=
0.5
nM
-9.30103
MOAD
ic50=0.5nM
P00797
Renin
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c1ccccc1)Cc1csc(N)n1
643.895
4.1752
149.09
16
45
4
8
0.214516
1bir
1.8
1,996
2GP
A
106
kd
=
138
uM
-3.860121
MOAD
Kd=138.0uM
P00651
RIBONUCLEASE T1
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1
361.207
-3.8337
211.7
4
24
4
12
0.387047
1bir
1.8
1,996
2GP
B
107
kd
=
138
uM
-3.860121
MOAD
Kd=138.0uM
P00651,P00651
RIBONUCLEASE T1,RIBONUCLEASE T1
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1
361.207
-3.8337
211.7
4
24
4
12
0.387047
1biw
2.5
1,999
S80
B
401
ic50
=
104
nM
-6.982967
MOAD
ic50=104.0nM
P08254
PROTEIN (STROMELYSIN-1 COMPLEX)
COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCCO)C(=O)NO)C1=O
415.531
0.6865
128.2
12
29
4
6
0.27419
1bji
2.0
1,998
DPC
A
479G
ic50
=
0.002
uM
-8.69897
MOAD
ic50=0.002uM
P03472
NEURAMINIDASE
CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O
389.452
-1.3845
126.41
8
28
2
5
0.566365
1bju
1.8
1,998
GP6
A
910
ki
=
6.2
uM
-5.207608
MOAD
Ki=6.2uM
P00760
BETA-TRYPSIN
NC(=[NH2+])c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
289.746
1.4484
92.74
3
20
4
1
0.508481
1bjv
1.8
1,998
GP8
A
900
ki
=
13
uM
-4.886057
MOAD
Ki=13.0uM
P00760
BETA-TRYPSIN
NC(=[NH2+])c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
347.398
2.5873
101.97
5
26
4
2
0.421286
1bkf
1.6
1,996
FK5
A
108
ki
=
2.1
nM
-8.677781
MOAD
Ki=2.1nM
P62942
FK506 BINDING PROTEIN
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](C(C)=C[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
804.031
4.639
178.36
7
57
3
12
0.184956
1bkj
1.8
1,999
FMN
A
241
kd
=
0.17
uM
-6.769551
MOAD
Kd=0.17uM
Q56691,Q56691
NADPH-FLAVIN OXIDOREDUCTASE,NADPH-FLAVIN OXIDOREDUCTASE
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
1bkj
1.8
1,999
FMN
B
241
kd
=
0.17
uM
-6.769551
MOAD
Kd=0.17uM
Q56691,Q56691
NADPH-FLAVIN OXIDOREDUCTASE,NADPH-FLAVIN OXIDOREDUCTASE
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
1bky
2.0
1,999
1MC
A
600
kd
=
144
uM
-3.841638
MOAD
Kd=144.0uM
P07617
VP39
Cn1ccc(N)nc1=O
125.131
-0.6375
60.91
0
9
1
4
0.501468
1bl4
1.9
1,998
AP1
A
108
ic50
=
1.8
nM
-8.744727
MOAD
ic50=1.8nM
P62942,P62942
PROTEIN (FK506 BINDING PROTEIN),PROTEIN (FK506 BINDING PROTEIN)
CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1
692.782
4.6503
142.12
17
50
0
11
0.182591
1bl4
1.9
1,998
AP1
B
109
ic50
=
1.8
nM
-8.744727
MOAD
ic50=1.8nM
P62942,P62942
PROTEIN (FK506 BINDING PROTEIN),PROTEIN (FK506 BINDING PROTEIN)
CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1
692.782
4.6503
142.12
17
50
0
11
0.182591
1bl6
2.5
1,999
SB6
A
800
ic50
=
160
nM
-6.79588
BindingDB
IC50=160nM
Q16539
PROTEIN (MAP KINASE P38)
Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1
293.345
4.1612
30.71
4
22
0
3
0.722816
1bl7
2.5
1,999
SB4
A
800
ic50
=
19
nM
-7.721246
BindingDB
IC50=19nM
Q16539
PROTEIN (MAP KINASE P38)
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1
339.398
1.6267
86.23
3
25
2
5
0.759236
1bm7
2.0
1,998
FLF
A
501
kd
=
30
nM
-7.522879
MOAD
Kd=30.0nM
P02766,P02766
PROTEIN (TRANSTHYRETIN),PROTEIN (TRANSTHYRETIN)
O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1
280.225
2.8125
52.16
3
20
1
3
0.940176
1bm7
2.0
1,998
FLF
B
502
kd
=
30
nM
-7.522879
MOAD
Kd=30.0nM
P02766,P02766
PROTEIN (TRANSTHYRETIN),PROTEIN (TRANSTHYRETIN)
O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1
280.225
2.8125
52.16
3
20
1
3
0.940176
1bma
1.8
1,995
0QH
A
256
ki
=
26
uM
-4.585027
MOAD
Ki=26.0uM
P00772
Chymotrypsin-like elastase family member 1
CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(=O)Nc1ccc(C(C)C)cc1)Cc1ccccc1
521.604
4.5197
87.3
11
37
3
3
0.300241
1bmb
1.8
1,998
LYS-PHE
I
1-9
ic50
=
0.7
uM
-6.154902
MOAD
ic50=0.7uM
P62993
PROTEIN (GROWTH FACTOR RECEPTOR BOUND PROTEIN 2)
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
1,220.285
-6.2033
475.06
35
86
10
17
0.019348
1bmk
2.4
1,999
SB5
A
800
ic50
=
25
nM
-7.60206
BindingDB
IC50=25nM
Q16539
PROTEIN (MAP KINASE P38)
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1
309.348
3.1384
69.62
4
23
1
5
0.803549
1bmm
2.6
1,996
BM2
H
1
ic50
=
390
nM
-6.408935
BindingDB
IC50=390nM
P00734,P00734
ALPHA-THROMBIN,ALPHA-THROMBIN
NC(=[NH2+])NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
505.621
-1.9702
179.45
11
35
6
5
0.116391
1bmn
2.8
1,996
BM9
H
1
ki
=
3.6
nM
-8.443697
BindingDB
IC50=16nM,Ki=3.6nM
P00734,P00734
ALPHA-THROMBIN,ALPHA-THROMBIN
NC(=[NH2+])N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1
531.659
-1.628
170.66
8
37
5
5
0.201085
1bn1
2.1
1,999
AL5
A
555
kd
=
0.46
nM
-9.337242
MOAD
Kd=0.46nM
P00918
CARBONIC ANHYDRASE
Cc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1
346.455
1.18242
106.33
5
21
2
5
0.847579
1bn3
2.2
1,999
AL6
A
555
kd
=
0.13
nM
-9.886057
MOAD
Kd=0.13nM
P00918
CARBONIC ANHYDRASE
COc1cccc(N2C=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1
372.449
1.5837
106.77
3
23
1
6
0.880243
1bn4
2.1
1,999
AL9
A
555
kd
=
0.49
nM
-9.309804
MOAD
Kd=0.49nM
P00918
CARBONIC ANHYDRASE
COc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1
362.454
0.8826
115.56
6
22
2
6
0.791378
1bnm
2.6
1,999
AL8
A
555
kd
=
0.1
nM
-10
BindingDB
Kd=0.1nM
P00918
CARBONIC ANHYDRASE
C[NH2+][C@H]1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
404.515
-0.1527
123.38
4
25
2
6
0.73333
1bnn
2.3
1,999
AL1
A
555
kd
=
0.1
nM
-10
MOAD
Kd=0.1nM
P00918
CARBONIC ANHYDRASE
COc1cccc(N2CCc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1
374.465
1.1555
106.77
3
23
1
6
0.867348
1bnq
2.4
1,999
AL4
A
555
kd
=
0.32
nM
-9.49485
MOAD
Kd=0.32nM
P00918
CARBONIC ANHYDRASE
CC[NH2+][C@H]1CN(CCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
370.498
-1.3294
123.38
6
22
2
6
0.642137
1bnt
2.15
1,999
AL2
A
555
kd
=
0.16
nM
-9.79588
MOAD
Kd=0.16nM
P00918
CARBONIC ANHYDRASE
COc1ccc(N2C[C@H](O)c3cc(S(N)(=O)=O)sc3S2(=O)=O)cc1
390.464
0.6464
127
3
24
2
7
0.791978
1bnu
2.15
1,999
AL3
A
555
kd
=
0.2
nM
-9.69897
MOAD
Kd=0.2nM
P00918
CARBONIC ANHYDRASE
NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)C[C@@H]2O
380.494
0.6949
117.77
3
22
2
7
0.812379
1bnv
2.4
1,999
AL7
A
555
kd
=
1.7
nM
-8.769551
MOAD
Kd=1.7nM
P00918
CARBONIC ANHYDRASE
C[NH2+][C@@H]1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
404.515
-0.1527
123.38
4
25
2
6
0.73333
1bnw
2.25
1,999
TPD
A
555
kd
=
0.83
nM
-9.080922
MOAD
Kd=0.83nM
P00918
CARBONIC ANHYDRASE
NS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)s1
338.457
0.9355
106.33
5
19
2
6
0.845657
1boz
2.1
1,998
PRD
A
400
ic50
=
8,500
nM
-5.070581
MOAD
ic50=8500.0nM
P00374
PROTEIN (DIHYDROFOLATE REDUCTASE)
COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
340.387
1.8428
112.41
5
25
2
8
0.723322
1bp0
2.4
2,000
UMP
A
317
kd
=
4
uM
-5.39794
MOAD
Kd=4.0uM
P00469
PROTEIN (THYMIDYLATE SYNTHASE)
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
1bq4
2.5
1,998
BHC
A
302
ki
=
6
uM
-5.221849
MOAD
Ki=6.0uM
P00950
PROTEIN (PHOSPHOGLYCERATE MUTASE 1)
O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]
336.12
-8.1324
240.78
6
24
0
12
0.469713
1bqo
2.3
1,999
N25
B
401
ic50
=
18.4
nM
-7.735182
MOAD
ic50=18.4nM
P08254
STROMELYSIN-1
COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
513.594
1.2567
142.55
7
34
2
8
0.416163
1br5
2.5
1,998
NEO
A
500
ki
>
2
mM
-2.69897
MOAD
Ki>2.0mM
P02879
PROTEIN (RICIN)
Nc1nc2ncc([C@@H](O)[C@H](O)CO)nc2c(=O)[nH]1
253.218
-2.3181
158.24
3
18
5
8
0.407458
1br6
2.3
1,998
PT1
A
301
ki
=
0.6
mM
-3.221849
MOAD
Ki=0.6mM
P02879
PROTEIN (RICIN)
Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1
311.281
-0.7291
149.71
4
23
3
8
0.57045
1bra
2.2
1,994
BEN
A
246
ki
=
15,000
uM
-1.823909
MOAD
Ki=15000.0uM
P00763
TRYPSIN
NC(=[NH2+])c1ccccc1
121.163
-0.849
51.61
1
9
2
0
0.36887
1btn
2.0
1,996
I3P
A
107
kd
=
40
uM
-4.39794
MOAD
Kd=40.0uM
Q62261
BETA-SPECTRIN
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O
414.045
-7.2756
277.95
6
24
3
15
0.340261
1bto
2.0
1,997
SSB
A
378
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
P00327,P00327
LIVER ALCOHOL DEHYDROGENASE,LIVER ALCOHOL DEHYDROGENASE
CCCC[C@@H]1CC[S@](=O)C1
160.282
1.9452
17.07
3
10
0
1
0.61643
1bto
2.0
1,997
SSB
B
378
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
P00327,P00327
LIVER ALCOHOL DEHYDROGENASE,LIVER ALCOHOL DEHYDROGENASE
CCCC[C@@H]1CC[S@](=O)C1
160.282
1.9452
17.07
3
10
0
1
0.61643
1bto
2.0
1,997
SSB
C
378
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
P00327,P00327
LIVER ALCOHOL DEHYDROGENASE,LIVER ALCOHOL DEHYDROGENASE
CCCC[C@@H]1CC[S@](=O)C1
160.282
1.9452
17.07
3
10
0
1
0.61643
1bto
2.0
1,997
SSB
D
378
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
P00327,P00327
LIVER ALCOHOL DEHYDROGENASE,LIVER ALCOHOL DEHYDROGENASE
CCCC[C@@H]1CC[S@](=O)C1
160.282
1.9452
17.07
3
10
0
1
0.61643
1bv7
2.0
1,998
XV6
A
638
ki
=
0.5
nM
-9.30103
MOAD
Ki=0.5nM
P04585,P04585
PROTEIN (HIV-1 PROTEASE),PROTEIN (HIV-1 PROTEASE)
O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
758.926
6.4864
147.99
12
54
4
9
0.111654
1bv9
2.0
1,998
XV6
A
638
ki
=
1.1
nM
-8.958607
MOAD
Ki=1.1nM
P04585,P04585
PROTEIN (HIV-1 PROTEASE),PROTEIN (HIV-1 PROTEASE)
O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
758.926
6.4864
147.99
12
54
4
9
0.111654
1bwa
1.9
1,998
XV6
B
638
ki
=
2.5
nM
-8.60206
MOAD
Ki=2.5nM
P04585,P04585
PROTEIN (HIV-1 PROTEASE),PROTEIN (HIV-1 PROTEASE)
O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
758.926
6.4864
147.99
12
54
4
9
0.111654
1bwb
1.8
1,998
146
B
641
ki
=
3.8
nM
-8.420216
MOAD
Ki=3.8nM
P04585,P04585
PROTEIN (HIV-1 PROTEASE),PROTEIN (HIV-1 PROTEASE)
O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
824.942
7.326
179.57
12
62
6
7
0.074695
1bwn
2.1
1,999
4IP
A
172
kd
=
87
nM
-7.060481
MOAD
Kd=87.0nM
Q06187,Q06187
BRUTON'S TYROSINE KINASE,BRUTON'S TYROSINE KINASE
O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O
492.008
-8.4226
330.14
8
28
2
18
0.296895
1bwn
2.1
1,999
4IP
A
1
kd
=
87
nM
-7.060481
MOAD
Kd=87.0nM
Q06187,Q06187
BRUTON'S TYROSINE KINASE,BRUTON'S TYROSINE KINASE
O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O
492.008
-8.4226
330.14
8
28
2
18
0.296895
1bwn
2.1
1,999
4IP
B
172
kd
=
87
nM
-7.060481
MOAD
Kd=87.0nM
Q06187,Q06187
BRUTON'S TYROSINE KINASE,BRUTON'S TYROSINE KINASE
O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O
492.008
-8.4226
330.14
8
28
2
18
0.296895
1bwn
2.1
1,999
4IP
B
1
kd
=
87
nM
-7.060481
MOAD
Kd=87.0nM
Q06187,Q06187
BRUTON'S TYROSINE KINASE,BRUTON'S TYROSINE KINASE
O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O
492.008
-8.4226
330.14
8
28
2
18
0.296895
1bxo
0.95
1,998
PP7
A
324
ki
=
0.1
nM
-10
MOAD
Ki=0.1nM
P00798
PROTEIN (PENICILLOPEPSIN)
COC(=O)[C@@H]1Cc2cccc(c2)CNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[P@](=O)([O-])O1
637.691
1.5207
192.06
9
44
4
9
0.229587
1bxq
1.41
1,998
PP8
A
324
ki
=
42
nM
-7.376751
MOAD
Ki=42.0nM
P00798
PROTEIN (PENICILLOPEPSIN)
COC(=O)[C@H](Cc1ccccc1)O[P@@](=O)([O-])[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
625.68
1.3762
206.05
18
43
4
9
0.137092
1bzc
2.35
1,999
TPI
A
902
ki
=
12
uM
-4.920819
MOAD
Ki=12.0uM
P18031
PROTEIN (PROTEIN-TYROSINE-PHOSPHATASE)
NC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccc2cc(C(F)(F)P(=O)([O-])[O-])ccc2c1
427.276
-1.0834
175.51
8
29
2
7
0.503388
1bzj
2.25
1,999
PIC
A
301
ki
=
22
uM
-4.657577
MOAD
Ki=22.0uM
P18031
PROTEIN (PROTEIN-TYROSINE-PHOSPHATASE)
O=C([O-])c1ccc2cc(C(F)(F)P(=O)([O-])[O-])ccc2c1
299.145
0.1663
103.32
3
20
0
5
0.751241
1bzm
2.0
1,994
MZM
A
262
ki
=
50
nM
-7.30103
BindingDB
Ki=50nM,IC50=68nM
P00915
CARBONIC ANHYDRASE I
CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
236.278
-1.4238
107.41
1
14
1
6
0.64491
1bzs
1.7
2,000
BSI
A
250
ic50
=
10
nM
-8
MOAD
ic50=10.0nM
P22894
NEUTROPHIL COLLAGENASE
O=C([O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
392.456
2.2191
77.51
4
28
0
4
0.68214
1bzy
2.0
1,999
IMU
B
300
kd
=
4.6
nM
-8.337242
MOAD
Kd=4.6nM
P00492
HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE
Nc1nc2c([C@@H]3[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
360.243
-4.6128
217.05
4
24
6
9
0.288442
1bzy
2.0
1,999
IMU
A
300
kd
=
4.6
nM
-8.337242
MOAD
Kd=4.6nM
P00492
HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE
Nc1nc2c([C@@H]3[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
360.243
-4.6128
217.05
4
24
6
9
0.288442
1bzy
2.0
1,999
IMU
C
300
kd
=
4.6
nM
-8.337242
MOAD
Kd=4.6nM
P00492
HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE
Nc1nc2c([C@@H]3[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
360.243
-4.6128
217.05
4
24
6
9
0.288442
1bzy
2.0
1,999
IMU
D
300
kd
=
4.6
nM
-8.337242
MOAD
Kd=4.6nM
P00492
HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE
Nc1nc2c([C@@H]3[NH2+][C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
360.243
-4.6128
217.05
4
24
6
9
0.288442
1c0i
1.9
2,002
BE2
A
1364
kd
=
2
mM
-2.69897
MOAD
Kd=2.0mM
P80324
D-AMINO ACID OXIDASE
Nc1ccccc1C(=O)[O-]
136.13
-0.3677
66.15
1
10
1
3
0.53555
1c0i
1.9
2,002
BE2
A
1365
kd
=
2
mM
-2.69897
MOAD
Kd=2.0mM
P80324
D-AMINO ACID OXIDASE
Nc1ccccc1C(=O)[O-]
136.13
-0.3677
66.15
1
10
1
3
0.53555
1c0l
1.73
2,000
FLA
A
1364
kd
=
6.2
mM
-2.207608
MOAD
Kd=6.2mM
P80324
D-AMINO ACID OXIDASE
[NH3+][C@@H](C(=O)[O-])C(F)(F)F
143.064
-2.0909
67.77
1
9
1
2
0.456882
1c14
2.0
2,000
TCL
A
502
ic50
=
120
nM
-6.920819
MOAD
ic50=120.0nM
P0AEK4,P0AEK4
ENOYL REDUCTASE,ENOYL REDUCTASE
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
289.545
5.1447
29.46
2
17
1
2
0.828685
1c14
2.0
2,000
TCL
B
1502
ic50
=
120
nM
-6.920819
MOAD
ic50=120.0nM
P0AEK4,P0AEK4
ENOYL REDUCTASE,ENOYL REDUCTASE
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
289.545
5.1447
29.46
2
17
1
2
0.828685
1c1r
1.37
2,000
BAI
A
246
ki
=
0.0235
uM
-7.628932
MOAD
Ki=0.0235uM
P00760
TRYPSIN
NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1
291.338
0.4944
108.97
3
22
4
2
0.325676
1c1v
1.98
2,000
BAB
H
410
ki
=
0.023
uM
-7.638272
MOAD
Ki=0.023uM
P00734,P00734
Thrombin heavy chain,Thrombin light chain
NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1
334.387
-2.0412
160.58
4
25
6
2
0.187333
1c29
2.3
2,000
HE1
A
270
ic50
=
472
nM
-6.326058
MOAD
ic50=472.0nM
P00929,P0A2K1
TRYPTOPHAN SYNTHASE,TRYPTOPHAN SYNTHASE
O=P([O-])([O-])/C=C/CCSc1ccccc1O
258.235
1.3018
83.42
5
16
1
5
0.488669
1c2d
1.65
2,000
BAK
A
246
ki
=
0.0052
uM
-8.283997
MOAD
Ki=0.0052uM
P00760
TRYPSIN
NC(=[NH2+])c1ccc2nc(C(=O)c3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1
348.37
-2.401
177.65
4
26
6
3
0.136451
1c2t
2.1
2,000
NHS
B
220
ki
=
260
nM
-6.585027
MOAD
Ki=260.0nM
P08179
GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE
Nc1nc2ccc(C[C@H](C(=O)[O-])c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1
479.425
-3.0401
221.26
10
35
3
10
0.266509
1c2t
2.1
2,000
NHS
A
222
ki
=
260
nM
-6.585027
MOAD
Ki=260.0nM
P08179
GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE
Nc1nc2ccc(C[C@H](C(=O)[O-])c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1
479.425
-3.0401
221.26
10
35
3
10
0.266509
1c3v
2.39
2,003
NDP
B
1301
kd
=
2.1
uM
-5.677781
MOAD
Kd=2.1uM
P9WP23,P9WP23
DIHYDRODIPICOLINATE REDUCTASE,DIHYDRODIPICOLINATE REDUCTASE
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
741.393
-5.0974
375.47
13
48
5
23
0.119838
1c3v
2.39
2,003
NDP
A
801
kd
=
2.1
uM
-5.677781
MOAD
Kd=2.1uM
P9WP23,P9WP23
DIHYDRODIPICOLINATE REDUCTASE,DIHYDRODIPICOLINATE REDUCTASE
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
741.393
-5.0974
375.47
13
48
5
23
0.119838
1c4u
2.1
2,000
IH1
2
370
ki
=
0.043
nM
-10.366532
MOAD
Ki=0.043nM
P00734,P00734
thrombin,thrombin
NC(=[NH2+])[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n(CCS(=O)(=O)c4ccc(Br)cc4)c(=O)n32)CC1
582.501
-0.8023
163.78
8
36
3
8
0.209621
1c4v
2.1
2,000
IH2
2
370
ki
=
0.016
nM
-10.79588
MOAD
Ki=0.016nM
P00734,P00734
THROMBIN:SHORT CHAIN,THROMBIN:LONG CHAIN
CC1=C[C@@H](C(=O)NC[C@H]2CC[C@H](C(N)=[NH2+])CC2)n2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n2C1
529.665
1.1835
129.64
8
39
3
6
0.229887
1c50
2.3
1,999
CHI
A
920
ic50
=
334
nM
-6.476254
MOAD
ic50=334.0nM
P00489
PROTEIN (GLYCOGEN PHOSPHORYLASE)
O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
443.906
3.2848
85.43
5
31
3
3
0.565343
1c5c
1.61
2,000
TK4
L
1001
kd
=
110
nM
-6.958607
MOAD
Kd=110.0nM
null
null
CC(=O)Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-]
343.338
0.6064
143.5
3
22
1
7
0.803676
1c5n
1.5
2,000
ESI
H
522
ki
=
20
uM
-4.69897
MOAD
Ki=20.0uM
P00734,P00734
Thrombin heavy chain,Thrombin light chain
NC(=[NH2+])c1cc2c(I)cccc2s1
303.148
0.9703
51.61
1
13
2
1
0.460298
1c5q
1.43
2,000
ESI
A
246
ki
=
0.44
uM
-6.356547
MOAD
Ki=0.44uM
P00760
PROTEIN (TRYPSIN)
NC(=[NH2+])c1cc2c(I)cccc2s1
303.148
0.9703
51.61
1
13
2
1
0.460298
1c5r
1.47
2,000
ESI
A
246
ki
=
440
nM
-6.356547
BindingDB
Ki=440nM
P00760
PROTEIN (TRYPSIN)
NC(=[NH2+])c1cc2c(I)cccc2s1
303.148
0.9703
51.61
1
13
2
1
0.460298
1c5s
1.36
2,000
ESX
A
246
ki
=
1
uM
-6
MOAD
Ki=1.0uM
P00760
PROTEIN (TRYPSIN)
NC(=[NH2+])c1cc2ccccc2s1
177.252
0.3657
51.61
1
12
2
1
0.479544
1c5t
1.37
2,000
ESP
A
246
ki
=
80
uM
-4.09691
MOAD
Ki=80.0uM
P00760
PROTEIN (TRYPSIN)
NC(=[NH2+])c1cc2cccnc2s1
178.24
-0.2393
64.5
1
12
2
2
0.467379
1c5u
1.37
2,000
ESP
A
246
ki
=
80,000
nM
-4.09691
BindingDB
Ki=80000nM
P00760
PROTEIN (TRYPSIN)
NC(=[NH2+])c1cc2cccnc2s1
178.24
-0.2393
64.5
1
12
2
2
0.467379
1c5w
1.94
2,000
ESI
B
251
ki
=
210
nM
-6.677781
BindingDB
Ki=210nM
P00749,P00749
PROTEIN (UROKINASE-TYPE PLASMINOGEN ACTIVATOR),PROTEIN (UROKINASE-TYPE PLASMINOGEN ACTIVATOR)
NC(=[NH2+])c1cc2c(I)cccc2s1
303.148
0.9703
51.61
1
13
2
1
0.460298
1c5x
1.75
2,000
ESI
B
251
ki
=
0.21
uM
-6.677781
MOAD
Ki=0.21uM
P00749,P00749
PROTEIN (UROKINASE-TYPE PLASMINOGEN ACTIVATOR),PROTEIN (UROKINASE-TYPE PLASMINOGEN ACTIVATOR)
NC(=[NH2+])c1cc2c(I)cccc2s1
303.148
0.9703
51.61
1
13
2
1
0.460298
1c5y
1.65
2,000
ESP
B
251
ki
=
63
uM
-4.200659
MOAD
Ki=63.0uM
P00749,P00749
PROTEIN (UROKINASE-TYPE PLASMINOGEN ACTIVATOR),PROTEIN (UROKINASE-TYPE PLASMINOGEN ACTIVATOR)
NC(=[NH2+])c1cc2cccnc2s1
178.24
-0.2393
64.5
1
12
2
2
0.467379
1c6y
2.5
2,000
MK1
B
524
ki
=
0.31
nM
-9.508638
MOAD
Ki=0.31nM
O09893,O09893
PROTEIN (PROTEASE),PROTEIN (PROTEASE)
CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
614.811
1.4498
119.23
11
45
5
6
0.223265
1c70
2.5
2,000
L75
B
423
ki
=
0.05
nM
-10.30103
MOAD
Ki=0.05nM
O92103,O92103
PROTEIN (PROTEASE),PROTEIN (PROTEASE)
CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
653.844
2.801
119.48
11
48
5
6
0.170028
1c7e
2.25
2,000
FMN
A
1149
kd
=
505
nM
-6.296709
MOAD
Kd=505.0nM
P00323
FLAVODOXIN
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
1c7e
2.25
2,000
FMN
B
2149
kd
=
505
nM
-6.296709
MOAD
Kd=505.0nM
P00323
FLAVODOXIN
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
1c7f
2.0
2,000
FMN
B
2149
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
P00323
FLAVODOXIN
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
1c7f
2.0
2,000
FMN
A
1149
kd
=
0.3
nM
-9.522879
MOAD
Kd=0.3nM
P00323
FLAVODOXIN
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C
454.332
-2.87056
213.75
7
31
4
12
0.210194
1c83
1.8
2,000
OAI
A
301
ki
=
14
uM
-4.853872
MOAD
Ki=14.0uM
P18031
PROTEIN (PROTEIN-TYROSINE PHOSPHATASE 1B)
O=C([O-])C(=O)Nc1cc2[nH]ccc2cc1C(=O)[O-]
246.178
-1.7802
125.15
2
18
2
5
0.605722
1c84
2.35
2,000
761
A
301
ki
=
9.9
uM
-5.004365
MOAD
Ki=9.9uM
P18031
PROTEIN (PROTEIN-TYROSINE PHOSPHATASE 1B)
O=C([O-])C(=O)Nc1cc2ccccc2cc1C(=O)[O-]
257.201
-1.1083
109.36
2
19
1
5
0.685974
1c85
2.72
2,000
OBA
A
301
ki
=
22,908.68
nM
-4.64
BindingDB
Ki=22908.68nM
P18031
PROTEIN (PROTEIN-TYROSINE PHOSPHATASE 1B)
O=C([O-])C(=O)Nc1ccccc1C(=O)[O-]
207.141
-2.2615
109.36
2
15
1
5
0.550088
1c86
2.3
2,000
OPA
A
301
ki
=
20
uM
-4.69897
MOAD
Ki=20.0uM
P18031
PROTEIN (PROTEIN-TYROSINE PHOSPHATASE 1B)
O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCOC2
269.234
-2.1273
118.59
2
18
1
7
0.612621