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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
7l2l
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
7l2l
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
7l2l
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
7l2l
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
7l2m
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
7l2m
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
7l2m
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
7l2m
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
7l2n
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
7l2n
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
7l2n
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
7l2n
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
7l2o
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
7l2o
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
7l2o
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
7l2o
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
7l2v
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
7l2v
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
7l2v
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
7l2v
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
7l2w
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
7l2w
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
7l2w
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
7l2w
NMR
2,021
6EU
C
903
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
7l2x
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
7l2x
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
7l2x
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
7l2x
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
7l6d
1.55
2,021
BMF
A
501
kd
=
50
nM
-7.30103
BindingDB
Kd=50nM
P25440
Bromodomain-containing protein 2
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
404.452
2.34804
127.58
5
28
2
8
0.667879
7l6x
2.75
2,021
G9V
A
1701
ic50
=
10
nM
-8
BindingDB
IC50=10.0nM
P21675
Transcription initiation factor TFIID subunit 1
C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O
431.496
2.9318
85.15
5
32
1
6
0.492582
7l9y
2.25
2,021
XRM
A
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5,Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CSC2CC[NH2+]CC2)nc2cc(NC3CCCC3)cc(F)c12
377.509
2.3757
74.39
5
26
3
4
0.747917
7l9y
2.25
2,021
XRM
B
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5,Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CSC2CC[NH2+]CC2)nc2cc(NC3CCCC3)cc(F)c12
377.509
2.3757
74.39
5
26
3
4
0.747917
7l9y
2.25
2,021
XRM
C
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5,Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CSC2CC[NH2+]CC2)nc2cc(NC3CCCC3)cc(F)c12
377.509
2.3757
74.39
5
26
3
4
0.747917
7l9y
2.25
2,021
XRM
D
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5,Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CSC2CC[NH2+]CC2)nc2cc(NC3CCCC3)cc(F)c12
377.509
2.3757
74.39
5
26
3
4
0.747917
7lad
2.65
2,021
XRD
A
602
kd
=
100
nM
-7
BindingDB
Kd=100nM,IC50=15600nM
P20815
Cytochrome P450 3A5
CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
466.977
4.1031
80.67
4
32
1
5
0.497959
7lci
NMR
2,021
UK4
R
501
ec50
=
0.95
nM
-9.022276
BindingDB
EC50=0.950nM
P43220
Glucagon-like peptide 1 receptor
N#Cc1ccc(COc2cccc([C@H]3CC[N@@H+](Cc4nc5ccc(C(=O)[O-])cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
555.61
2.13598
117.53
9
41
1
8
0.336318
7lcj
NMR
2,021
UK4
R
501
ec50
=
0.95
nM
-9.022276
BindingDB
EC50=0.950nM
P43220
Glucagon-like peptide 1 receptor
N#Cc1ccc(COc2cccc([C@H]3CC[N@@H+](Cc4nc5ccc(C(=O)[O-])cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
555.61
2.13598
117.53
9
41
1
8
0.336318
7lck
NMR
2,021
UK4
R
501
ec50
=
0.95
nM
-9.022276
BindingDB
EC50=0.950nM
P43220
Glucagon-like peptide 1 receptor
N#Cc1ccc(COc2cccc([C@H]3CC[N@@H+](Cc4nc5ccc(C(=O)[O-])cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
555.61
2.13598
117.53
9
41
1
8
0.336318
7lh7
1.409
2,021
XZM
A
4000
ki
=
0.1
nM
-10
BindingDB
Ki=0.1nM
Q07817,Q07817
Bcl-2-like protein 1,Bcl-2-like protein 1
O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
973.161
5.858
181.2
15
64
4
14
0.090288
7lh7
1.409
2,021
XZM
B
4000
ki
=
0.1
nM
-10
BindingDB
Ki=0.1nM
Q07817,Q07817
Bcl-2-like protein 1,Bcl-2-like protein 1
O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
973.161
5.858
181.2
15
64
4
14
0.090288
7ljc
NMR
2,021
SK0
R
501
ki
=
7
nM
-8.154902
BindingDB
EC50=4.7nM,Ki=7nM
P21728
D(1A) dopamine receptor
Oc1cc2c(c(Cl)c1O)CC[NH2+]C[C@@H]2c1ccccc1
290.77
2.0026
57.07
1
20
3
2
0.703782
7ljd
NMR
2,021
LDP
R
501
kd
=
2,500
nM
-5.60206
BindingDB
Ki=4470nM,EC50=100nM,Kd=2500nM
P21728
D(1A) dopamine receptor
[NH3+]CCc1ccc(O)c(O)c1
154.189
-0.1178
68.1
2
11
3
2
0.519806
7llz
2.9
2,021
Y61
A
401
ic50
=
370
nM
-6.431798
BindingDB
IC50=370nM
P0DTD1
Non-structural protein 3
CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4C[NH2+]C4)ccc3C)c2)s1
463.627
3.20812
86.84
8
33
4
4
0.41379
7llz
2.9
2,021
Y61
B
401
ic50
=
370
nM
-6.431798
BindingDB
IC50=370nM
P0DTD1
Non-structural protein 3
CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4C[NH2+]C4)ccc3C)c2)s1
463.627
3.20812
86.84
8
33
4
4
0.41379
7lmd
1.96
2,021
Y6A
A
401
ic50
=
110
nM
-6.958607
BindingDB
EC50=7630nM,IC50=110nM
P0DTD1
3C-like proteinase
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2cn[nH]c2)cc1
414.494
4.1163
79.7
6
30
1
6
0.453329
7lme
2.1
2,021
Y6J
A
401
ic50
=
28,400
nM
-4.546682
BindingDB
EC50=19900nM,IC50=28400nM
P0DTD1,P0DTD1
3C-like proteinase,3C-like proteinase
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1
431.521
4.0747
80.12
7
31
1
6
0.47826
7lme
2.1
2,021
Y6J
B
401
ic50
=
28,400
nM
-4.546682
BindingDB
EC50=19900nM,IC50=28400nM
P0DTD1,P0DTD1
3C-like proteinase,3C-like proteinase
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1
431.521
4.0747
80.12
7
31
1
6
0.47826
7lmf
2.2
2,021
Y6G
A
401
ic50
=
60
nM
-7.221849
BindingDB
IC50=60nM,EC50=1750nM
P0DTD1,P0DTD1
3C-like proteinase,3C-like proteinase
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2c[nH]cn2)cc1
414.494
4.1163
79.7
6
30
1
6
0.453329
7lmf
2.2
2,021
Y6G
B
401
ic50
=
60
nM
-7.221849
BindingDB
IC50=60nM,EC50=1750nM
P0DTD1,P0DTD1
3C-like proteinase,3C-like proteinase
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2c[nH]cn2)cc1
414.494
4.1163
79.7
6
30
1
6
0.453329
7lmy
NMR
2,021
Y6Y
A
903
ic50
=
24
nM
-7.619789
BindingDB
EC50=2100nM,IC50=24nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
520.68
5.65492
86.97
8
36
0
8
0.296433
7lmy
NMR
2,021
Y6Y
B
903
ic50
=
24
nM
-7.619789
BindingDB
EC50=2100nM,IC50=24nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
520.68
5.65492
86.97
8
36
0
8
0.296433
7lmy
NMR
2,021
Y6Y
C
903
ic50
=
24
nM
-7.619789
BindingDB
EC50=2100nM,IC50=24nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
520.68
5.65492
86.97
8
36
0
8
0.296433
7lmy
NMR
2,021
Y6Y
D
903
ic50
=
24
nM
-7.619789
BindingDB
EC50=2100nM,IC50=24nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
520.68
5.65492
86.97
8
36
0
8
0.296433
7lmy
NMR
2,021
Y6Y
E
903
ic50
=
24
nM
-7.619789
BindingDB
EC50=2100nM,IC50=24nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
520.68
5.65492
86.97
8
36
0
8
0.296433
7lmy
NMR
2,021
Y6Y
F
903
ic50
=
24
nM
-7.619789
BindingDB
EC50=2100nM,IC50=24nM
P55072,P55072
Transitional endoplasmic reticulum ATPase,Transitional endoplasmic reticulum ATPase
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
520.68
5.65492
86.97
8
36
0
8
0.296433
7los
2.9
2,021
Y97
A
403
kd
=
1,050
nM
-5.978811
BindingDB
Kd=1050nM,IC50=330nM
P0DTD1
Non-structural protein 3
Cc1ccc(NC2C[NH2+]C2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C[NH2+][C@@H]3CCOC3)s2)c1
492.689
2.42432
83.58
9
35
4
4
0.37029
7los
2.9
2,021
Y97
B
404
kd
=
1,050
nM
-5.978811
BindingDB
Kd=1050nM,IC50=330nM
P0DTD1
Non-structural protein 3
Cc1ccc(NC2C[NH2+]C2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C[NH2+][C@@H]3CCOC3)s2)c1
492.689
2.42432
83.58
9
35
4
4
0.37029
7lpa
NMR
2,021
4DY
A
905
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpa
NMR
2,021
4DY
B
907
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpa
NMR
2,021
4DY
C
907
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpa
NMR
2,021
4DY
D
906
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpb
NMR
2,021
4DY
A
3000
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpb
NMR
2,021
4DY
B
3000
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpb
NMR
2,021
4DY
C
3000
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpb
NMR
2,021
4DY
D
3000
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpd
NMR
2,021
4DY
A
904
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpd
NMR
2,021
4DY
B
904
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpd
NMR
2,021
4DY
C
904
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpd
NMR
2,021
4DY
D
903
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpe
NMR
2,021
4DY
A
1003
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpe
NMR
2,021
4DY
B
1003
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpe
NMR
2,021
4DY
C
1003
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7lpe
NMR
2,021
4DY
D
1003
ki
=
2,000
nM
-5.69897
BindingDB
EC50=300nM,Ki=2000nM,IC50=19nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
305.418
3.7896
58.56
9
22
2
3
0.538861
7ltz
1.53
2,022
YDA
A
701
ic50
<=
1
nM
-9
BindingDB
IC50=<1.000nM
Q06187
Isoform BTK-C of Tyrosine-protein kinase BTK
Cn1cc(Nc2nccc(-c3ccc4c(c3)C[N@H+](C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
543.656
1.6257
129.11
6
40
3
10
0.334767
7lun
2.57
2,021
YFG
A
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5,Q460N5,Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(NC3CCCC3)cc(F)c12
391.512
3.9534
78.01
5
27
3
5
0.719236
7lun
2.57
2,021
YFG
B
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(NC3CCCC3)cc(F)c12
391.512
3.9534
78.01
5
27
3
5
0.719236
7lun
2.57
2,021
YFG
C
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5,Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(NC3CCCC3)cc(F)c12
391.512
3.9534
78.01
5
27
3
5
0.719236
7lun
2.57
2,021
YFG
D
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(NC3CCCC3)cc(F)c12
391.512
3.9534
78.01
5
27
3
5
0.719236
7lun
2.57
2,021
YFG
E
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5
Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(NC3CCCC3)cc(F)c12
391.512
3.9534
78.01
5
27
3
5
0.719236
7lun
2.57
2,021
YFG
F
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5
Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(NC3CCCC3)cc(F)c12
391.512
3.9534
78.01
5
27
3
5
0.719236
7lun
2.57
2,021
YFG
G
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(NC3CCCC3)cc(F)c12
391.512
3.9534
78.01
5
27
3
5
0.719236
7lun
2.57
2,021
YFG
H
1901
ic50
<=
1,000
nM
-6
BindingDB
IC50=<1000nM
Q460N5,Q460N5,Q460N5
Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14,Protein mono-ADP-ribosyltransferase PARP14
O=c1[nH]c(CS[C@H]2CC[C@H](O)CC2)nc2cc(NC3CCCC3)cc(F)c12
391.512
3.9534
78.01
5
27
3
5
0.719236
7lwd
NMR
2,021
IXX
A
801
ki
=
20
nM
-7.69897
BindingDB
IC50=8.8nM,Ki=20nM
P31645
Sodium-dependent serotonin transporter
C[NH+](C)CCCN1c2ccccc2CCc2ccccc21
281.423
2.4579
7.68
4
21
1
1
0.904392
7lwd
NMR
2,021
YG7
A
802
ki
=
0.5
nM
-9.30103
BindingDB
IC50=0.400000nM,Ki=0.5nM
P31645
Sodium-dependent serotonin transporter
N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
442.543
2.61248
103.49
7
33
3
4
0.382869
7m0t
3.19
2,021
3EW
B
401
kd
=
99
nM
-7.004365
BindingDB
IC50=80nM,Kd=99nM
P15056,Q02750
Serine/threonine-protein kinase B-raf,Dual specificity mitogen-activated protein kinase kinase 1
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
457.687
3.5256
88.41
6
27
3
6
0.389286
7m0v
3.16
2,021
EUI
B
803
ic50
=
4.2
nM
-8.376751
BindingDB
IC50=4.2nM
P15056,Q02750
Serine/threonine-protein kinase B-raf,Dual specificity mitogen-activated protein kinase kinase 1
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCC[NH2+]2)C1
532.324
2.7549
69.18
4
30
3
3
0.531233
7m0x
2.47
2,021
4BM
B
803
kd
=
31
nM
-7.508638
BindingDB
IC50=15nM,Kd=31nM
P15056,Q02750
Serine/threonine-protein kinase B-raf,Dual specificity mitogen-activated protein kinase kinase 1
O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
482.196
2.4667
90.82
7
26
4
5
0.35996
7m0y
3.45
2,021
QOM
B
404
ic50
=
0.7
nM
-9.154902
BindingDB
IC50=0.700000nM
P15056,Q02750
Serine/threonine-protein kinase B-raf,Dual specificity mitogen-activated protein kinase kinase 1
CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
615.403
3.94012
107.13
5
37
2
8
0.331239
7m16
1.42
2,021
YNS
A
201
kd
=
1,200
nM
-5.920819
BindingDB
Kd=1200nM,IC50=4500nM
O60885
Bromodomain-containing protein 4
Cc1cc(C)cc(Nc2cccc(-c3c(C)nnn3C3CCN(C(N)=[NH2+])CC3)n2)c1
405.53
1.71966
110.48
4
30
3
5
0.450263
7m3e
NMR
2,021
YP1
A
901
ic50
=
43
nM
-7.366532
BindingDB
IC50=43nM
P41180,P41180
Extracellular calcium-sensing receptor,Extracellular calcium-sensing receptor
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)COc1cccc(Cl)c1C#N
409.937
3.68928
69.86
8
29
2
3
0.595705
7m3e
NMR
2,021
YP1
B
901
ic50
=
43
nM
-7.366532
BindingDB
IC50=43nM
P41180,P41180
Extracellular calcium-sensing receptor,Extracellular calcium-sensing receptor
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)COc1cccc(Cl)c1C#N
409.937
3.68928
69.86
8
29
2
3
0.595705
7m3f
NMR
2,021
YP4
A
905
ec50
=
19.95
nM
-7.700057
BindingDB
EC50=19.95nM
P41180
Extracellular calcium-sensing receptor
C[C@@H]([NH2+]CCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
358.427
5.1158
16.61
6
26
1
0
0.589439
7m3f
NMR
2,021
YP4
B
906
ec50
=
19.95
nM
-7.700057
BindingDB
EC50=19.95nM
P41180
Extracellular calcium-sensing receptor
C[C@@H]([NH2+]CCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
358.427
5.1158
16.61
6
26
1
0
0.589439
7m3j
NMR
2,021
YP1
A
901
ic50
=
43
nM
-7.366532
BindingDB
IC50=43nM
P41180
Extracellular calcium-sensing receptor
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)COc1cccc(Cl)c1C#N
409.937
3.68928
69.86
8
29
2
3
0.595705
7m3j
NMR
2,021
YP1
B
901
ic50
=
43
nM
-7.366532
BindingDB
IC50=43nM
P41180
Extracellular calcium-sensing receptor
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)COc1cccc(Cl)c1C#N
409.937
3.68928
69.86
8
29
2
3
0.595705
7m8m
1.78
2,021
YSG
A
401
ic50
=
120
nM
-6.920819
BindingDB
IC50=120nM
P0DTD1,P0DTD1
3C-like proteinase,3C-like proteinase
CCCOc1cc(Cl)cc(-c2cc(-c3c[nH]c(=O)[nH]c3=O)cn(-c3cccnc3)c2=O)c1
450.882
3.3853
109.84
6
32
2
6
0.46761
7m8p
2.23
2,021
YSJ
A
401
ic50
=
28
nM
-7.552842
BindingDB
IC50=28nM,EC50=3200nM
P0DTD1,P0DTD1
3C-like proteinase,3C-like proteinase
O=c1[nH]cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
551.361
4.968
109.84
6
38
2
6
0.309949
7m91
1.95
2,021
YU4
A
401
ic50
=
25
nM
-7.60206
BindingDB
IC50=25nM,EC50=820nM
P0DTD1
3C-like proteinase
O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCCC(F)(F)F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
504.852
3.9277
109.84
6
35
2
6
0.413332
7mbo
0.924
2,021
YXG
A
302
ki
=
0.1
nM
-10
BindingDB
Ki=0.100nM
P03951
Coagulation factor XIa light chain
C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
626.455
5.7993
125.41
4
43
1
10
0.26743
7mcf
2.19
2,021
YX4
A
301
ic50
<=
5
nM
-8.30103
BindingDB
IC50=<5nM
O60885
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