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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
7mcf
2.19
2,021
YX4
A
302
ic50
<=
5
nM
-8.30103
BindingDB
IC50=<5nM
O60885,O60885
Bromodomain-containing protein 4,Bromodomain-containing protein 4
Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n([C@H](c3ncccc3F)C3CCOCC3)c2c1
532.595
5.21002
90.88
5
39
1
8
0.334263
7meu
1.91
2,021
MGP
A
1000
ki
=
28
nM
-7.552842
BindingDB
Ki=28nM
P06730
Eukaryotic translation initiation factor 4E
C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
534.184
-5.4342
301.41
8
33
4
17
0.181306
7meu
1.91
2,021
MGP
B
1000
ki
=
28
nM
-7.552842
BindingDB
Ki=28nM
P06730
Eukaryotic translation initiation factor 4E
C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
534.184
-5.4342
301.41
8
33
4
17
0.181306
7mm1
1.85
2,021
OTA
A
401
ki
=
11,500
nM
-4.939302
BindingDB
IC50=500000nM,Ki=11500nM
P18031
Tyrosine-protein phosphatase non-receptor type 1
O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2
269.258
-3.5805
125.97
2
18
2
6
0.536789
7mon
2.23
2,021
ZL1
B
401
ic50
=
2.9
nM
-8.537602
BindingDB
IC50=2.9nM
Q8NB16,Q9Y572
Mixed lineage kinase domain-like protein,Receptor-interacting serine/threonine-protein kinase 3
O=C(Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
502.477
4.9038
102.32
7
37
2
6
0.374211
7mtq
NMR
2,021
Z99
A
902
ki
=
3.13
nM
-8.504456
BindingDB
Ki=3.13nM,IC50=200nM,EC50=>100000nM
Q14416
Metabotropic glutamate receptor 2
[NH3+][C@](CC1c2ccccc2Oc2ccccc21)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]
352.366
-0.5691
117.13
5
26
1
5
0.773301
7mtq
NMR
2,021
Z99
B
901
ki
=
3.13
nM
-8.504456
BindingDB
Ki=3.13nM,IC50=200nM,EC50=>100000nM
Q14416
Metabotropic glutamate receptor 2
[NH3+][C@](CC1c2ccccc2Oc2ccccc21)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]
352.366
-0.5691
117.13
5
26
1
5
0.773301
7mx7
2.49
2,021
ZR1
A
701
ic50
=
1
nM
-9
BindingDB
IC50=1.000000nM
O14744
Protein arginine N-methyltransferase 5
Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2C[NH2+]CC3)[C@@H](O)[C@H]1O
449.453
1.55012
97.01
4
32
3
6
0.561788
7mxa
2.713
2,021
ZR4
A
701
ki
=
0.02
nM
-10.69897
BindingDB
IC50=1.000nM,Ki=0.020000nM
O14744
Protein arginine N-methyltransferase 5
Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
394.79
1.1588
126.65
3
27
4
8
0.524628
7mxg
2.395
2,021
ZR4
A
701
ki
=
0.02
nM
-10.69897
BindingDB
IC50=1.000nM,Ki=0.020000nM
O14744,O14744
Protein arginine N-methyltransferase 5,Protein arginine N-methyltransferase 5
Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
394.79
1.1588
126.65
3
27
4
8
0.524628
7mxg
2.395
2,021
ZR4
C
701
ki
=
0.02
nM
-10.69897
BindingDB
IC50=1.000nM,Ki=0.020000nM
O14744,O14744
Protein arginine N-methyltransferase 5,Protein arginine N-methyltransferase 5
Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
394.79
1.1588
126.65
3
27
4
8
0.524628
7mxn
2.55
2,021
ZR1
A
701
ic50
=
1
nM
-9
BindingDB
IC50=1.000000nM
O14744
Protein arginine N-methyltransferase 5
Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2C[NH2+]CC3)[C@@H](O)[C@H]1O
449.453
1.55012
97.01
4
32
3
6
0.561788
7myo
NMR
2,021
1LT
A
1101
ic50
=
5
nM
-8.30103
BindingDB
IC50=5.0nM
P42336
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
441.479
3.83502
101.21
4
30
2
5
0.752828
7myu
1.94
2,021
ZR7
A
401
ic50
=
0.615
nM
-9.211125
BindingDB
IC50=0.615nM
P56817
Beta-secretase 1
COc1cnc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=[NH+]4)c2)cn1
499.527
0.2795
133.12
5
35
3
9
0.452694
7myu
1.94
2,021
ZR7
B
401
ic50
=
0.615
nM
-9.211125
BindingDB
IC50=0.615nM
P56817
Beta-secretase 1
COc1cnc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=[NH+]4)c2)cn1
499.527
0.2795
133.12
5
35
3
9
0.452694
7mz5
NMR
2,021
6EU
A
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mz5
NMR
2,021
6EU
B
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mz5
NMR
2,021
6EU
C
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mz5
NMR
2,021
6EU
D
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mz7
NMR
2,021
6EU
A
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mz7
NMR
2,021
6EU
B
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mz7
NMR
2,021
6EU
C
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mz7
NMR
2,021
6EU
D
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mz9
NMR
2,021
6EU
A
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mza
NMR
2,021
6EU
C
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mza
NMR
2,021
6EU
D
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mzb
NMR
2,021
6EU
B
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mzb
NMR
2,021
6EU
C
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mzb
NMR
2,021
6EU
D
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mzc
NMR
2,021
6EU
A
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mzc
NMR
2,021
6EU
B
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mzc
NMR
2,021
6EU
C
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mzc
NMR
2,021
6EU
D
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mzd
NMR
2,021
6EU
A
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mzd
NMR
2,021
6EU
B
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mzd
NMR
2,021
6EU
C
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mzd
NMR
2,021
6EU
D
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mze
NMR
2,021
6EU
B
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7mze
NMR
2,021
6EU
D
901
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
7n44
1.94
2,021
06I
A
401
ic50
=
42
nM
-7.376751
BindingDB
EC50=>40000nM,IC50=42nM
P0DTD1
3C-like proteinase
Cc1scnc1COc1cc(Cl)cc(-c2cc(-c3c[nH]c(=O)[nH]c3=O)cn(-c3cccnc3)c2=O)c1
519.97
3.94042
122.73
6
36
2
8
0.350117
7n6q
NMR
2,021
7T8
A
601
ic50
=
179
nM
-6.747147
BindingDB
IC50=179nM
O75908
Sterol O-acyltransferase 2
CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
583.634
3.7553
151.46
5
42
1
11
0.404603
7n6q
NMR
2,021
7T8
B
601
ic50
=
179
nM
-6.747147
BindingDB
IC50=179nM
O75908
Sterol O-acyltransferase 2
CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
583.634
3.7553
151.46
5
42
1
11
0.404603
7n6q
NMR
2,021
7T8
C
601
ic50
=
179
nM
-6.747147
BindingDB
IC50=179nM
O75908
Sterol O-acyltransferase 2
CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
583.634
3.7553
151.46
5
42
1
11
0.404603
7n6q
NMR
2,021
7T8
D
601
ic50
=
179
nM
-6.747147
BindingDB
IC50=179nM
O75908
Sterol O-acyltransferase 2
CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
583.634
3.7553
151.46
5
42
1
11
0.404603
7na2
1.86
2,021
1I0
A
201
ic50
=
1
nM
-9
BindingDB
IC50=1nM
Q00987,Q00987
Isoform 11 of E3 ubiquitin-protein ligase Mdm2,Isoform 11 of E3 ubiquitin-protein ligase Mdm2
C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
550.063
5.074
114.96
5
39
1
9
0.36654
7na2
1.86
2,021
1I0
B
201
ic50
=
1
nM
-9
BindingDB
IC50=1nM
Q00987,Q00987
Isoform 11 of E3 ubiquitin-protein ligase Mdm2,Isoform 11 of E3 ubiquitin-protein ligase Mdm2
C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
550.063
5.074
114.96
5
39
1
9
0.36654
7na8
NMR
2,021
1KD
R
401
ki
=
10.2
nM
-7.9914
BindingDB
IC50=2.0nM,Ki=10.2nM,EC50=1.3nM
Q92847
Growth hormone secretagogue receptor type 1
CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
529.683
1.0485
123.66
8
37
2
5
0.529147
7nb4
1.9
2,021
U6Q
A
401
ki
=
510
nM
-6.29243
BindingDB
Ki=510nM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)[O-])c2c1-c1cccc(Cl)c1C
450.971
4.65562
77.94
7
31
1
6
0.442873
7nbq
2.479
2,021
SAH
A
4001
ic50
=
35,300
nM
-4.452225
BindingDB
IC50=35300nM
P40261
Nicotinamide N-methyltransferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
7nbq
2.479
2,021
SAH
B
4001
ic50
=
35,300
nM
-4.452225
BindingDB
IC50=35300nM
P40261
Nicotinamide N-methyltransferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
7nbq
2.479
2,021
SAH
C
4001
ic50
=
35,300
nM
-4.452225
BindingDB
IC50=35300nM
P40261
Nicotinamide N-methyltransferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
7nbq
2.479
2,021
SAH
D
4001
ic50
=
35,300
nM
-4.452225
BindingDB
IC50=35300nM
P40261,P40261
Nicotinamide N-methyltransferase,Nicotinamide N-methyltransferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
7nc4
1.6
2,021
U7Z
A
302
ki
=
2.9
nM
-8.537602
BindingDB
Ki=2.9nM
P43166
Carbonic anhydrase 7
NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)cc1
407.879
1.5856
100.78
3
27
1
4
0.834173
7ndo
1.6
2,021
RAL
A
601
ki
=
0.37
nM
-9.431798
BindingDB
IC50=1.8nM,EC50=2.4nM,Ki=0.37nM
P03372
Estrogen receptor
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
474.602
4.6581
71.2
7
34
3
5
0.340925
7ndo
1.6
2,021
RAL
B
601
ki
=
0.37
nM
-9.431798
BindingDB
IC50=1.8nM,EC50=2.4nM,Ki=0.37nM
P03372
Estrogen receptor
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
474.602
4.6581
71.2
7
34
3
5
0.340925
7nel
1.45
2,021
EST
A
601
kd
=
0.2
nM
-9.69897
BindingDB
IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM
P03372
Estrogen receptor
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
272.388
3.6092
40.46
0
20
2
2
0.75717
7nel
1.45
2,021
EST
B
601
kd
=
0.2
nM
-9.69897
BindingDB
IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM
P03372
Estrogen receptor
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
272.388
3.6092
40.46
0
20
2
2
0.75717
7neq
NMR
2,021
R1H
B
1101
ic50
=
526
nM
-6.279014
BindingDB
IC50=526nM,EC50=100nM
Q9UNQ0,Q9UNQ0
ATP-binding cassette sub-family G member 2,ATP-binding cassette sub-family G member 2
COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
647.752
4.9575
112.45
11
48
3
7
0.185951
7nfb
1.33
2,021
GEN
A
601
ki
=
370
nM
-6.431798
BindingDB
IC50=395nM,EC50=240nM,Ki=370nM
P03372
Estrogen receptor
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
270.24
2.5768
90.9
1
20
3
5
0.631833
7nfb
1.33
2,021
GEN
B
601
ki
=
370
nM
-6.431798
BindingDB
IC50=395nM,EC50=240nM,Ki=370nM
P03372
Estrogen receptor
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
270.24
2.5768
90.9
1
20
3
5
0.631833
7nfd
NMR
2,021
MIX
B
1201
ic50
=
904
nM
-6.043832
BindingDB
IC50=904nM
Q9UNQ0,Q9UNQ0
ATP-binding cassette sub-family G member 2,ATP-binding cassette sub-family G member 2
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21
446.504
-2.1916
172.34
12
32
8
8
0.114422
7ng7
1.5
2,021
UCW
A
602
ki
=
0.8
nM
-9.09691
BindingDB
IC50=<0.500000nM,Ki=0.800000nM
P12931
Proto-oncogene tyrosine-protein kinase Src
COc1cc(-c2nn(CC[N@H+]3CC[C@H]([NH+](C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
512.659
0.6229
126.06
7
37
4
8
0.36572
7ni4
NMR
2,021
UGK
A
3202
ic50
<=
1
nM
-9
BindingDB
IC50=<1.000nM
Q13315
Serine-protein kinase ATM
COc1cc2ncc3c(c2cc1-c1cn(C)nc1C)n(-c1c(F)cncc1OC)c(=O)n3C
448.458
3.13762
88.99
4
33
0
9
0.419757
7ni4
NMR
2,021
UGK
B
3202
ic50
<=
1
nM
-9
BindingDB
IC50=<1.000nM
Q13315
Serine-protein kinase ATM
COc1cc2ncc3c(c2cc1-c1cn(C)nc1C)n(-c1c(F)cncc1OC)c(=O)n3C
448.458
3.13762
88.99
4
33
0
9
0.419757
7ni5
NMR
2,021
UF8
A
3101
ic50
=
13
nM
-7.886057
BindingDB
IC50=13nM
Q13315
Serine-protein kinase ATM
O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1
395.505
4.7592
42.68
2
27
0
6
0.487534
7ni5
NMR
2,021
UF8
B
3101
ic50
=
13
nM
-7.886057
BindingDB
IC50=13nM
Q13315
Serine-protein kinase ATM
O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1
395.505
4.7592
42.68
2
27
0
6
0.487534
7nns
2.14
2,021
C87
B
507
kd
=
25
nM
-7.60206
BindingDB
IC50=8nM,Kd=25nM
Q04771
Activin receptor type I
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
414.469
2.97718
103.17
6
31
2
7
0.597823
7nqq
1.943
2,021
UMN
A
406
ic50
=
2.8
nM
-8.552842
BindingDB
IC50=2.80nM
P28482
Mitogen-activated protein kinase 1
O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@@]1(CO)CCc2ccccc21
548.043
3.2939
116.68
7
39
3
7
0.41538
7nqw
1.775
2,021
UNW
A
405
ic50
=
14
nM
-7.853872
BindingDB
IC50=14.0nM
P28482
Mitogen-activated protein kinase 1
O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCCc2ccccc2C1
532.044
4.3187
87.66
5
38
1
6
0.527422
7o7k
1.82
2,021
6ZV
A
803
ki
<=
10
nM
-8
BindingDB
Ki=<10.0nM
Q13627,Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CC[NH+]1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
507.613
3.51982
76.2
7
37
2
7
0.398804
7o7k
1.82
2,021
6ZV
B
504
ki
<=
10
nM
-8
BindingDB
Ki=<10.0nM
Q13627,Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CC[NH+]1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
507.613
3.51982
76.2
7
37
2
7
0.398804
7ocf
NMR
2,021
CYZ
B
1401
ec50
=
7,600
nM
-5.119186
BindingDB
EC50=7600nM
P19490,P19491
Isoform Flip of Glutamate receptor 1,Isoform Flip of Glutamate receptor 2
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
389.886
1.2295
118.36
2
24
3
5
0.657169
7ocf
NMR
2,021
CYZ
D
1401
ec50
=
7,600
nM
-5.119186
BindingDB
EC50=7600nM
P19490,P19491
Isoform Flip of Glutamate receptor 1,Isoform Flip of Glutamate receptor 2
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
389.886
1.2295
118.36
2
24
3
5
0.657169
7opn
2.6
2,021
RAL
A
3011
ki
=
2.3
nM
-8.638272
BindingDB
IC50=8.0nM,Ki=2.3nM
Q06278
Aldehyde oxidase
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
474.602
4.6581
71.2
7
34
3
5
0.340925
7opn
2.6
2,021
RAL
A
3010
ki
=
2.3
nM
-8.638272
BindingDB
IC50=8.0nM,Ki=2.3nM
Q06278,Q06278
Aldehyde oxidase,Aldehyde oxidase
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
474.602
4.6581
71.2
7
34
3
5
0.340925
7opn
2.6
2,021
RAL
B
3009
ki
=
2.3
nM
-8.638272
BindingDB
IC50=8.0nM,Ki=2.3nM
Q06278,Q06278
Aldehyde oxidase,Aldehyde oxidase
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
474.602
4.6581
71.2
7
34
3
5
0.340925
7opn
2.6
2,021
RAL
B
3010
ki
=
2.3
nM
-8.638272
BindingDB
IC50=8.0nM,Ki=2.3nM
Q06278
Aldehyde oxidase
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
474.602
4.6581
71.2
7
34
3
5
0.340925
7orc
2.7
2,021
RAL
A
1410
ki
=
2.3
nM
-8.638272
BindingDB
IC50=8.0nM,Ki=2.3nM
Q06278
Aldehyde oxidase
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
474.602
4.6581
71.2
7
34
3
5
0.340925
7orc
2.7
2,021
RAL
A
1409
ki
=
2.3
nM
-8.638272
BindingDB
IC50=8.0nM,Ki=2.3nM
Q06278,Q06278
Aldehyde oxidase,Aldehyde oxidase
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
474.602
4.6581
71.2
7
34
3
5
0.340925
7orc
2.7
2,021
RAL
B
1408
ki
=
2.3
nM
-8.638272
BindingDB
IC50=8.0nM,Ki=2.3nM
Q06278
Aldehyde oxidase
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
474.602
4.6581
71.2
7
34
3
5
0.340925
7orc
2.7
2,021
RAL
B
1407
ki
=
2.3
nM
-8.638272
BindingDB
IC50=8.0nM,Ki=2.3nM
Q06278,Q06278
Aldehyde oxidase,Aldehyde oxidase
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
474.602
4.6581
71.2
7
34
3
5
0.340925
7r7l
3.0
2,021
3ED
A
601
ic50
>=
10,000
nM
-5
BindingDB
IC50=>10000nM
Q06124
Tyrosine-protein phosphatase non-receptor type 11
Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3[NH3+])cc(=O)n1-c1cccc(Cl)c1Cl
424.352
2.46352
75
2
28
1
5
0.80403
7r7l
3.0
2,021
3ED
B
601
ic50
>=
10,000
nM
-5
BindingDB
IC50=>10000nM
Q06124
Tyrosine-protein phosphatase non-receptor type 11
Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3[NH3+])cc(=O)n1-c1cccc(Cl)c1Cl
424.352
2.46352
75
2
28
1
5
0.80403
7rli
NMR
2,021
JDP
A
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rli
NMR
2,021
JDP
B
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rli
NMR
2,021
JDP
C
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rli
NMR
2,021
JDP
D
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rli
NMR
2,021
JDP
E
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rli
NMR
2,021
JDP
F
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rli
NMR
2,021
JDP
G
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rli
NMR
2,021
JDP
H
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rli
NMR
2,021
JDP
I
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rli
NMR
2,021
JDP
J
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rli
NMR
2,021
JDP
K
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rli
NMR
2,021
JDP
L
901
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rlj
NMR
2,021
JDP
A
803
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rlj
NMR
2,021
JDP
B
803
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rlj
NMR
2,021
JDP
C
803
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rlj
NMR
2,021
JDP
D
803
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051
7rlj
NMR
2,021
JDP
E
803
ki
=
26
nM
-7.585027
BindingDB
IC50=1030nM,Ki=26nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
413.481
3.51262
95.06
5
31
2
6
0.522051