Datasets:
StructureCloud
/
HiQBind

Dataset card Data Studio Files
xet
 Community
PDBID
stringlengths
4
4
Resolution
stringlengths
1
13
Year
int64
1.98k
2.02k
Ligand Name
stringlengths
1
7
Ligand Chain
stringclasses
53 values
Ligand Residue Number
stringlengths
1
9
Binding Affinity Measurement
stringclasses
4 values
Binding Affinity Sign
stringclasses
6 values
Binding Affinity Value
float64
0
500M
Binding Affinity Unit
stringclasses
6 values
Log Binding Affinity
float64
-14
2.97
⌀
Binding Affinity Source
stringclasses
3 values
Binding Affinity Annotation
stringlengths
6
72
Protein UniProtID
stringlengths
6
55
⌀
Protein UniProtName
stringlengths
2
575
⌀
Ligand SMILES
stringlengths
4
352
Ligand MW
float64
44
1.82k
Ligand LogP
float64
-23.01
13.7
Ligand TPSA
float64
0
786
Ligand NumRotBond
int64
0
59
Ligand NumHeavyAtoms
int64
3
120
Ligand NumHDon
int64
0
30
Ligand NumHAcc
int64
0
56
Ligand QED
float64
0.01
0.95
4o70
1.55
2,014
1QK
A
202
ic50
=
19
uM
-4.721246
MOAD
ic50=19.0uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
396.495
2.2785
92.63
7
29
2
7
0.47017
4o70
1.55
2,014
1QK
B
201
ic50
=
19
uM
-4.721246
MOAD
ic50=19.0uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
396.495
2.2785
92.63
7
29
2
7
0.47017
4o71
1.36
2,014
CPB
A
201
ic50
=
18
uM
-4.744727
MOAD
ic50=18.0uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
C[N@H+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
402.854
1.8875
95.34
2
28
4
5
0.524786
4o71
1.36
2,014
CPB
B
201
ic50
=
18
uM
-4.744727
MOAD
ic50=18.0uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
C[N@H+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
402.854
1.8875
95.34
2
28
4
5
0.524786
4o72
1.4
2,014
2R4
A
201
ic50
=
1
uM
-6
MOAD
ic50=1.0uM
O60885
Bromodomain-containing protein 4
O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
413.498
5.6645
42.68
2
30
0
5
0.374251
4o74
1.45
2,014
R78
A
201
ic50
=
0.025
uM
-7.60206
MOAD
ic50=0.025uM
O60885
Bromodomain-containing protein 4
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
4o74
1.45
2,014
R78
B
201
ic50
=
0.025
uM
-7.60206
MOAD
ic50=0.025uM
O60885
Bromodomain-containing protein 4
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
4o75
1.55
2,014
2RC
A
201
ic50
=
21
uM
-4.677781
MOAD
ic50=21.0uM
O60885
Bromodomain-containing protein 4
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC
578.45
1.8305
192.38
10
40
2
14
0.330997
4o76
1.7
2,014
1M3
A
201
ic50
=
0.13
uM
-6.886057
MOAD
ic50=0.13uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
4o76
1.7
2,014
1M3
B
201
ic50
=
0.13
uM
-6.886057
MOAD
ic50=0.13uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
4o76
1.7
2,014
1M3
C
201
ic50
=
0.13
uM
-6.886057
MOAD
ic50=0.13uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
4o76
1.7
2,014
1M3
D
201
ic50
=
0.13
uM
-6.886057
MOAD
ic50=0.13uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
510.688
2.68372
103.69
7
36
4
7
0.387513
4o77
2.0
2,014
2RE
A
201
ic50
=
2.5
uM
-5.60206
MOAD
ic50=2.5uM
O60885
Bromodomain-containing protein 4
Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
331.35
4.6504
61.8
3
25
2
3
0.574239
4o77
2.0
2,014
2RE
B
201
ic50
=
2.5
uM
-5.60206
MOAD
ic50=2.5uM
O60885
Bromodomain-containing protein 4
Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
331.35
4.6504
61.8
3
25
2
3
0.574239
4o78
1.34
2,014
SAV
A
201
ic50
=
4.6
uM
-5.337242
MOAD
ic50=4.6uM
O60885
Bromodomain-containing protein 4
COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC
406.446
4.17432
106.21
7
30
3
8
0.419775
4o7a
1.34
2,014
2RF
A
201
ic50
=
19
uM
-4.721246
MOAD
ic50=19.0uM
O60885
Bromodomain-containing protein 4
O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1
349.173
3.1786
78.43
3
23
3
4
0.587527
4o7b
1.5
2,014
2RJ
A
201
ic50
=
20
uM
-4.69897
MOAD
ic50=20.0uM
O60885
Bromodomain-containing protein 4
Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1C
444.534
4.45364
69.44
5
33
1
5
0.493694
4o7c
1.55
2,014
2RK
A
201
ic50
=
10
uM
-5
MOAD
ic50=10.0uM
O60885
Bromodomain-containing protein 4
O=NC1=c2ccc(=c3nc(C4CC[NH2+]CC4)[nH]c3=C3C=CNC=C3)cc2CC1
374.468
0.73958
86.75
2
28
3
4
0.677893
4o7e
1.85
2,014
2RN
A
203
ic50
=
5.7
uM
-5.244125
MOAD
ic50=5.7uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Oc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
313.36
4.5113
61.8
3
24
2
3
0.584689
4o7e
1.85
2,014
2RN
A
201
ic50
=
5.7
uM
-5.244125
MOAD
ic50=5.7uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Oc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
313.36
4.5113
61.8
3
24
2
3
0.584689
4o7e
1.85
2,014
2RN
B
202
ic50
=
5.7
uM
-5.244125
MOAD
ic50=5.7uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Oc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
313.36
4.5113
61.8
3
24
2
3
0.584689
4o7e
1.85
2,014
2RN
B
201
ic50
=
5.7
uM
-5.244125
MOAD
ic50=5.7uM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Oc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
313.36
4.5113
61.8
3
24
2
3
0.584689
4o7f
1.8
2,014
2RQ
A
201
ic50
=
13
uM
-4.886057
MOAD
ic50=13.0uM
O60885
Bromodomain-containing protein 4
COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1
446.506
3.8454
78.67
6
33
1
6
0.486867
4o7f
1.8
2,014
2RQ
B
201
ic50
=
13
uM
-4.886057
MOAD
ic50=13.0uM
O60885
Bromodomain-containing protein 4
COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1
446.506
3.8454
78.67
6
33
1
6
0.486867
4o8f
2.6
2,014
BRL
A
501
kd
=
0.145
nM
-9.838632
BindingDB
EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM
P37231
Peroxisome proliferator-activated receptor gamma
CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1
357.435
2.4909
71.53
7
25
1
6
0.820855
4o8f
2.6
2,014
BRL
B
501
kd
=
0.145
nM
-9.838632
BindingDB
EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM
P37231
Peroxisome proliferator-activated receptor gamma
CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1
357.435
2.4909
71.53
7
25
1
6
0.820855
4o97
2.2
2,014
NTX
A
900
ki
=
3
nM
-8.522879
MOAD
Ki=3.0nM
Q9Y5Y6,Q9Y5Y6
Suppressor of tumorigenicity 14 protein,Peptide CGLR
NC(=[NH2+])c1cccc(COc2cc(OCc3cccc(C(N)=[NH2+])c3)cc(C(=O)N[C@H]3CC[C@H]([NH3+])CC3)c2)c1
517.654
-0.9437
178.42
10
38
6
3
0.149767
4o9s
2.3
2,014
2RY
A
201
ic50
=
0.28
uM
-6.552842
MOAD
ic50=0.28uM
P02753
Retinol-binding protein 4
O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
446.498
4.0901
49.33
3
31
0
5
0.608246
4o9s
2.3
2,014
2RY
B
201
ic50
=
0.28
uM
-6.552842
MOAD
ic50=0.28uM
P02753
Retinol-binding protein 4
O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
446.498
4.0901
49.33
3
31
0
5
0.608246
4o9v
1.9
2,014
NT4
A
900
ki
=
10
nM
-8
MOAD
Ki=10.0nM
Q9Y5Y6,Q9Y5Y6
Suppressor of tumorigenicity 14 protein,Peptide CGLR
NC(=[NH2+])c1ccc(Oc2cc(Oc3ccc(C(N)=[NH2+])cc3)cc(C(=O)N[C@H]3CC[C@H]([NH3+])CC3)c2)cc1
489.6
-0.5171
178.42
8
36
6
3
0.183814
4oag
2.0
2,014
ADP
A
501
kd
=
0.5
uM
-6.30103
MOAD
Kd=0.5uM
Q8BGV8,Q8BGV8
Mitochondrial dynamic protein MID51,Mitochondrial dynamic protein MID51
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
424.179
-3.642
241.09
6
27
3
15
0.378904
4oag
2.0
2,014
ADP
B
502
kd
=
0.5
uM
-6.30103
MOAD
Kd=0.5uM
Q8BGV8,Q8BGV8
Mitochondrial dynamic protein MID51,Mitochondrial dynamic protein MID51
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
424.179
-3.642
241.09
6
27
3
15
0.378904
4oar
2.41
2,014
2S0
A
1001
ic50
=
0.038
nM
-10.420216
MOAD
ic50=0.038nM
P06401,Q9Y618
Progesterone receptor,Peptide from Nuclear receptor corepressor 2
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
475.629
5.543
63.68
4
35
0
5
0.53496
4oas
1.7
2,014
2SW
A
201
kd
=
0.045
nM
-10.346787
MOAD
Kd=0.045nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
567.555
5.1888
94.58
8
37
0
5
0.437853
4oas
1.7
2,014
2SW
C
201
kd
=
0.045
nM
-10.346787
MOAD
Kd=0.045nM
Q00987
E3 ubiquitin-protein ligase Mdm2
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
567.555
5.1888
94.58
8
37
0
5
0.437853
4oas
1.7
2,014
2SW
E
201
kd
=
0.045
nM
-10.346787
MOAD
Kd=0.045nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
567.555
5.1888
94.58
8
37
0
5
0.437853
4oba
1.602
2,014
2TW
A
501
ic50
=
0.4
nM
-9.39794
MOAD
ic50=0.4nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
567.511
4.1351
103.81
8
37
0
6
0.475342
4oba
1.602
2,014
2TW
B
501
ic50
=
0.4
nM
-9.39794
MOAD
ic50=0.4nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
567.511
4.1351
103.81
8
37
0
6
0.475342
4oba
1.602
2,014
2TW
C
501
ic50
=
0.4
nM
-9.39794
MOAD
ic50=0.4nM
Q00987
E3 ubiquitin-protein ligase Mdm2
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
567.511
4.1351
103.81
8
37
0
6
0.475342
4obo
2.1
2,014
2QV
A
403
ic50
=
0.077
uM
-7.113509
MOAD
ic50=0.077uM
O95819,O95819
Mitogen-activated protein kinase kinase kinase kinase 4,Mitogen-activated protein kinase kinase kinase kinase 4
Nc1ncnc2ccc(-c3cccc(Cl)c3)cc12
255.708
3.5324
51.8
1
18
1
3
0.72367
4obp
2.27
2,014
2QU
A
403
ic50
=
0.017
uM
-7.769551
MOAD
ic50=0.017uM
O95819,O95819
Mitogen-activated protein kinase kinase kinase kinase 4,Mitogen-activated protein kinase kinase kinase kinase 4
Nc1ncnc2ccc(-c3ccnc(F)c3)nc12
241.229
1.8081
77.58
1
18
1
5
0.657197
4obq
2.19
2,014
2QT
A
403
ic50
=
0.065
uM
-7.187087
MOAD
ic50=0.065uM
O95819,O95819
Mitogen-activated protein kinase kinase kinase kinase 4,Mitogen-activated protein kinase kinase kinase kinase 4
Nc1ncnc2ccc(-c3cc(F)cc(NC(=O)C[NH+]4CCCC4)c3)cc12
366.42
1.6353
85.34
4
27
3
4
0.655261
4obz
2.9
2,014
2S4
B
401
ic50
=
1,900
nM
-5.721246
BindingDB
IC50=1900nM
P07339,P07339
Cathepsin D light chain,Cathepsin D heavy chain
COc1ccc(CC(=O)NC(=[NH2+])NCc2ccc(C)cc2)cc1OC
342.419
0.57582
85.18
6
25
3
3
0.529413
4oc0
1.85
2,014
2R7
A
818
ki
=
318
nM
-6.497573
MOAD
Ki=318.0nM
Q04609
Glutamate carboxypeptidase 2
O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC1(C(=O)[O-])CC1
501.277
-1.1085
150.49
10
28
3
6
0.273505
4oc1
1.75
2,014
2QS
A
818
ki
=
254
nM
-6.595166
MOAD
Ki=254.0nM
Q04609
Glutamate carboxypeptidase 2
O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])N[C@@H](C[C@H]1CO1)C(=O)[O-]
531.303
-1.4836
163.02
12
30
3
7
0.168269
4oc2
1.65
2,014
2QQ
A
821
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
Q04609
Glutamate carboxypeptidase 2
C#CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-]
513.288
-1.2492
150.49
11
29
3
6
0.191297
4oc3
1.79
2,014
2QP
A
820
ki
=
5.3
nM
-8.275724
MOAD
Ki=5.3nM
Q04609
Glutamate carboxypeptidase 2
O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])N[C@@H](Cc1ccco1)C(=O)[O-]
555.325
-0.4368
163.63
12
32
3
7
0.236266
4oc4
1.66
2,014
2QN
A
818
ki
=
105
nM
-6.978811
MOAD
Ki=105.0nM
Q04609
Glutamate carboxypeptidase 2
O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])N[C@@H](Cc1ccncc1)C(=O)[O-]
566.352
-0.6348
163.38
12
33
3
7
0.227483
4oc5
1.7
2,014
2QM
A
818
ki
=
85
nM
-7.070581
MOAD
Ki=85.0nM
Q04609
Glutamate carboxypeptidase 2
O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])N[C@H](C(=O)[O-])c1ccc(O)cc1
567.336
-0.1942
170.72
11
33
4
7
0.215362
4oc6
2.64
2,014
2S1
B
402
ki
=
0.7
nM
-9.154902
BindingDB
IC50=85nM,Ki=0.700000nM
P07339,P07339
Cathepsin D light chain,Cathepsin D heavy chain
COc1cc(Br)c(C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
889.627
8.025
134.71
17
58
2
8
0.089763
4occ
1.8
2,014
2TZ
A
201
ic50
=
2
nM
-8.69897
MOAD
ic50=2.0nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
555.5
4.1351
103.81
8
36
0
6
0.485355
4occ
1.8
2,014
2TZ
C
201
ic50
=
2
nM
-8.69897
MOAD
ic50=2.0nM
Q00987
E3 ubiquitin-protein ligase Mdm2
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
555.5
4.1351
103.81
8
36
0
6
0.485355
4occ
1.8
2,014
2TZ
E
201
ic50
=
2
nM
-8.69897
MOAD
ic50=2.0nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
555.5
4.1351
103.81
8
36
0
6
0.485355
4ocj
1.571
2,014
NDG
A
401
kd
=
20.4
uM
-4.69037
MOAD
Kd=20.4uM
E8MF12
N-acetylhexosamine 1-phosphate kinase
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
221.209
-3.0776
119.25
2
15
5
6
0.337239
4ocq
1.878
2,014
A2G
A
401
kd
=
24.7
uM
-4.607303
MOAD
Kd=24.7uM
E8MF12
N-acetylhexosamine 1-phosphate kinase
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O
221.209
-3.0776
119.25
2
15
5
6
0.337239
4oct
2.28
2,014
AKG
A
502
ic50
=
9
uM
-5.045757
MOAD
ic50=9.0uM
Q6P6C2
RNA demethylase ALKBH5
O=C([O-])CCC(=O)C(=O)[O-]
144.082
-3.1645
97.33
4
10
0
5
0.387588
4oct
2.28
2,014
AKG
B
502
ic50
=
9
uM
-5.045757
MOAD
ic50=9.0uM
Q6P6C2
RNA demethylase ALKBH5
O=C([O-])CCC(=O)C(=O)[O-]
144.082
-3.1645
97.33
4
10
0
5
0.387588
4ocx
2.39
2,014
MT1
L
301
kd
~
3.6
pM
-11.443697
MOAD
Kd~3.6pM
A2NHM3
Fab ADD056 Light Chain
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
4ocz
2.94
2,014
2RU
A
603
ki
=
0.66
nM
-9.180456
BindingDB
Ki=0.660000nM
P34913
Bifunctional epoxide hydrolase 2
CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
357.376
3.4739
61.44
3
25
2
2
0.870099
4od0
2.92
2,014
2RV
A
603
ki
=
0.91
nM
-9.040959
BindingDB
IC50=3.7nM,Ki=0.910nM
P34913
Bifunctional epoxide hydrolase 2
CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
359.348
3.1077
70.67
4
25
2
3
0.867824
4od9
1.9
2,014
2RZ
A
103
ic50
=
58
nM
-7.236572
MOAD
ic50=58.0nM
P07339,P07339,P07339,P07339
Cathepsin D light chain,Cathepsin D light chain,Cathepsin D heavy chain,Cathepsin D heavy chain
COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=[NH2+])NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
535.621
1.0121
132.74
12
39
4
6
0.201038
4od9
1.9
2,014
2RZ
D
402
ic50
=
58
nM
-7.236572
MOAD
ic50=58.0nM
P07339,P07339
Cathepsin D light chain,Cathepsin D heavy chain
COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=[NH2+])NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
535.621
1.0121
132.74
12
39
4
6
0.201038
4ode
1.8
2,014
2U0
A
201
ic50
=
0.1
nM
-10
MOAD
ic50=0.1nM
Q00987
E3 ubiquitin-protein ligase Mdm2
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)[O-])s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
694.698
6.1795
107.47
10
45
0
7
0.251103
4odf
2.2006
2,014
2U1
A
201
ic50
=
0.1
nM
-10
MOAD
ic50=0.1nM
Q00987
E3 ubiquitin-protein ligase Mdm2
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@](C)(Cc2ccc(C(=O)[O-])cn2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
658.624
5.3864
116.7
9
44
0
7
0.302977
4oea
2.12
2,014
DHT
A
1001
ki
=
0.2
nM
-9.69897
BindingDB
IC50=>10000nM,EC50=6nM,Ki=0.2nM
P10275
Androgen receptor
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
290.447
3.9591
37.3
0
21
1
2
0.732973
4oed
2.79
2,014
DHT
A
1002
ki
=
0.2
nM
-9.69897
BindingDB
IC50=>10000nM,EC50=6nM,Ki=0.2nM
P10275
Androgen receptor
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
290.447
3.9591
37.3
0
21
1
2
0.732973
4oew
2.44
2,015
5IO
A
903
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
O76074
cGMP-specific 3',5'-cyclic phosphodiesterase
CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(CC)c(I)c(=O)[nH]1
547.439
0.9117
96.8
7
30
2
5
0.503032
4oex
2.14
2,015
5EO
A
901
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
O76074
cGMP-specific 3',5'-cyclic phosphodiesterase
CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(CC)cc(=O)[nH]1
421.543
0.3071
96.8
7
29
2
5
0.670676
4oey
1.83
2,014
DHT
A
1002
ki
=
0.2
nM
-9.69897
BindingDB
IC50=>10000nM,EC50=6nM,Ki=0.2nM
P10275
Androgen receptor
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
290.447
3.9591
37.3
0
21
1
2
0.732973
4oez
1.8
2,014
DHT
A
1002
ki
=
0.2
nM
-9.69897
BindingDB
IC50=>10000nM,EC50=6nM,Ki=0.2nM
P10275
Androgen receptor
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
290.447
3.9591
37.3
0
21
1
2
0.732973
4ofr
2.26
2,014
DHT
A
1001
ki
=
0.2
nM
-9.69897
BindingDB
IC50=>10000nM,EC50=6nM,Ki=0.2nM
P10275
Androgen receptor
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
290.447
3.9591
37.3
0
21
1
2
0.732973
4ofu
2.12
2,014
DHT
A
1001
ki
=
0.2
nM
-9.69897
BindingDB
IC50=>10000nM,EC50=6nM,Ki=0.2nM
P10275
Androgen receptor
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
290.447
3.9591
37.3
0
21
1
2
0.732973
4og3
2.01
2,014
2S6
A
602
kd
=
285
nM
-6.545155
MOAD
Kd=285.0nM
O00255
Menin
N#Cc1ccc(OCCC[N@H+]2CC[C@H]([C@@](O)(c3ccccc3)C3CCCC3)CC2)cc1
419.589
3.70008
57.69
8
31
2
3
0.641694
4og4
1.45
2,014
2VK
A
602
kd
=
952
nM
-6.021363
MOAD
Kd=952.0nM
O00255
Menin
N#Cc1ccc(OCCC[N@H+]2CC[C@H]([C@](O)(c3ccccc3)C3CCCC3)CC2)cc1
419.589
3.70008
57.69
8
31
2
3
0.641694
4og5
1.63
2,014
2S7
A
601
ic50
=
302
nM
-6.519993
MOAD
ic50=302.0nM
O00255
Menin
N#Cc1ccc(OCCC[N@H+]2CC[C@H]([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1
420.577
3.09508
70.58
8
31
2
4
0.644083
4og6
1.49
2,014
2S9
A
602
ic50
=
197
nM
-6.705534
MOAD
ic50=197.0nM
O00255
Menin
N#Cc1ccc(OCCC[N@H+]2CC[C@H]([C@@](O)(c3cccc(F)c3)C3CCCC3)CC2)cc1
437.579
3.83918
57.69
8
32
2
3
0.617236
4og7
2.08
2,014
2SE
A
602
ic50
=
114
nM
-6.943095
MOAD
ic50=114.0nM
O00255
Menin
NS(=O)(=O)c1ccc(OCCC[N@H+]2CC[C@H]([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1
474.647
1.8708
106.95
9
33
3
5
0.481218
4og8
1.53
2,014
2SF
A
602
ic50
=
56
nM
-7.251812
MOAD
ic50=56.0nM
O00255
Menin
N#Cc1ccc(OCCC[N@H+]2CC[C@H]([C@@]([NH3+])(c3ccccc3)C3CCCC3)CC2)cc1
419.613
2.94968
65.1
8
31
2
2
0.646326
4ogh
2.98
2,014
HFT
A
1001
ki
=
43
nM
-7.366532
BindingDB
IC50=26nM,Ki=43nM
P10275
Androgen receptor
CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
292.213
2.323
92.47
3
20
2
4
0.660191
4ogi
1.73
2,014
R78
A
202
kd
=
37
nM
-7.431798
MOAD
Kd=37.0nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
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
4ogi
1.73
2,014
R78
B
202
kd
=
37
nM
-7.431798
MOAD
Kd=37.0nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
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
4ogj
1.65
2,014
2TA
A
203
kd
=
164
nM
-6.785156
MOAD
Kd=164.0nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
525.699
3.40652
109.68
10
37
4
7
0.321178
4ogj
1.65
2,014
2TA
B
202
kd
=
164
nM
-6.785156
MOAD
Kd=164.0nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
525.699
3.40652
109.68
10
37
4
7
0.321178
4ogn
1.377
2,014
2U5
A
201
ic50
=
0.1
nM
-10
MOAD
ic50=0.1nM
Q00987
E3 ubiquitin-protein ligase Mdm2
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)[O-])cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
656.652
6.05
107.47
9
44
0
6
0.277731
4ogt
1.5361
2,014
2U6
A
201
ic50
=
0.1
nM
-10
MOAD
ic50=0.1nM
Q00987
E3 ubiquitin-protein ligase Mdm2
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)[O-])cn2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
658.624
5.3864
116.7
9
44
0
7
0.302977
4ogu
2.1
2,015
210
A
405
ki
=
55.9
nM
-7.252588
BindingDB
IC50=200nM,Ki=55.9nM
P14324
Farnesyl pyrophosphate synthase
[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]
232.045
-4.9081
174.25
4
13
2
7
0.456018
4ogv
2.197
2,014
2U7
A
501
ic50
=
9
nM
-8.045757
MOAD
ic50=9.0nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
555.5
4.1351
103.81
8
36
0
6
0.485355
4ogv
2.197
2,014
2U7
B
501
ic50
=
9
nM
-8.045757
MOAD
ic50=9.0nM
Q00987
E3 ubiquitin-protein ligase Mdm2
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
555.5
4.1351
103.81
8
36
0
6
0.485355
4ogv
2.197
2,014
2U7
C
501
ic50
=
9
nM
-8.045757
MOAD
ic50=9.0nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
555.5
4.1351
103.81
8
36
0
6
0.485355
4oh5
2.0
2,014
HFT
A
1001
ki
=
43
nM
-7.366532
BindingDB
IC50=26nM,Ki=43nM
P10275
Androgen receptor
CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
292.213
2.323
92.47
3
20
2
4
0.660191
4oh6
3.56
2,014
HFT
A
1001
ki
=
43
nM
-7.366532
BindingDB
IC50=26nM,Ki=43nM
P10275
Androgen receptor
CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
292.213
2.323
92.47
3
20
2
4
0.660191
4oha
1.42
2,014
HFT
A
1001
ki
=
43
nM
-7.366532
BindingDB
IC50=26nM,Ki=43nM
P10275
Androgen receptor
CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
292.213
2.323
92.47
3
20
2
4
0.660191
4ohm
2.4
2,014
2TF
A
701
ic50
=
28
nM
-7.552842
BindingDB
IC50=28nM
Q14397
Glucokinase regulatory protein
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](O)(CO)C(F)(F)F)cc1
484.5
1.3088
119.99
5
33
3
7
0.547624
4ohm
2.4
2,014
2TF
B
701
ic50
=
28
nM
-7.552842
BindingDB
IC50=28nM
Q14397
Glucokinase regulatory protein
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](O)(CO)C(F)(F)F)cc1
484.5
1.3088
119.99
5
33
3
7
0.547624
4oho
2.58
2,014
2TG
A
701
ic50
=
45
nM
-7.346787
BindingDB
IC50=45nM
Q14397
Glucokinase regulatory protein
[H]N=[S@](=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1)C(F)(F)F
487.529
2.49207
120.45
4
32
2
7
0.639655
4oho
2.58
2,014
2TG
B
701
ic50
=
45
nM
-7.346787
BindingDB
IC50=45nM
Q14397
Glucokinase regulatory protein
[H]N=[S@](=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1)C(F)(F)F
487.529
2.49207
120.45
4
32
2
7
0.639655
4ohp
2.4
2,014
2TJ
A
701
ic50
=
35
nM
-7.455932
BindingDB
IC50=35nM
Q14397
Glucokinase regulatory protein
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cc1
449.558
0.4747
125.7
5
30
2
7
0.63584
4ohp
2.4
2,014
2TJ
B
701
ic50
=
35
nM
-7.455932
BindingDB
IC50=35nM
Q14397
Glucokinase regulatory protein
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cc1
449.558
0.4747
125.7
5
30
2
7
0.63584
4ohu
1.598
2,014
2TK
A
301
ki
=
0.2
nM
-9.69897
MOAD
Ki=0.2nM
P9WGR1,P9WGR1,P9WGR1
Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH]
CCCCCCc1ccc(Oc2ccccc2Br)c(O)c1
349.268
6.0698
29.46
7
21
1
2
0.614888
4ohu
1.598
2,014
2TK
B
301
ki
=
0.2
nM
-9.69897
MOAD
Ki=0.2nM
P9WGR1,P9WGR1,P9WGR1
Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH]
CCCCCCc1ccc(Oc2ccccc2Br)c(O)c1
349.268
6.0698
29.46
7
21
1
2
0.614888