|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 21 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACV1B-1-E |
Activin Receptor Type-1B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
0.29 |
Binding ≤ 10μM
|
ADCK4-1-E |
Uncharacterized AarF Domain-containing Protein Kinase 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3100 |
0.29 |
Binding ≤ 10μM
|
BRAF-1-E |
Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
710 |
0.32 |
Binding ≤ 10μM
|
CTRO-1-E |
Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
420 |
0.33 |
Binding ≤ 10μM
|
DDR1-1-E |
Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.31 |
Binding ≤ 10μM
|
DDR2-1-E |
Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5000 |
0.27 |
Binding ≤ 10μM
|
EGFR-1-E |
Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
710 |
0.32 |
Binding ≤ 10μM
|
EPHA6-1-E |
Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1200 |
0.31 |
Binding ≤ 10μM
|
EPHB2-1-E |
Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7800 |
0.26 |
Binding ≤ 10μM
|
FRK-1-E |
Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4400 |
0.28 |
Binding ≤ 10μM
|
GAK-1-E |
Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
39 |
0.38 |
Binding ≤ 10μM
|
GSK3B-1-E |
Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
1700 |
0.30 |
Binding ≤ 10μM
|
KC1AL-1-E |
Casein Kinase I Isoform Alpha-like (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1700 |
0.30 |
Binding ≤ 10μM
|
KC1D-1-E |
Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
37 |
0.39 |
Binding ≤ 10μM
|
KC1E-1-E |
Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
220 |
0.35 |
Binding ≤ 10μM
|
KS6A1-1-E |
Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
320 |
0.34 |
Binding ≤ 10μM
|
KS6A6-1-E |
Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
250 |
0.34 |
Binding ≤ 10μM
|
LCK-1-E |
Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7800 |
0.26 |
Binding ≤ 10μM
|
M4K4-1-E |
Mitogen-activated Protein Kinase Kinase Kinase Kinase 4 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3700 |
0.28 |
Binding ≤ 10μM
|
MK08-1-E |
Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1200 |
0.31 |
Binding ≤ 10μM
|
MK09-1-E |
C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
95 |
0.36 |
Binding ≤ 10μM
|
MK10-2-E |
C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
90 |
0.37 |
Binding ≤ 10μM
|
MK11-1-E |
MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
78 |
0.37 |
Binding ≤ 10μM
|
MK12-1-E |
MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
56 |
0.38 |
Binding ≤ 10μM
|
MK13-1-E |
MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
56 |
0.38 |
Binding ≤ 10μM
|
MK14-1-E |
MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
72 |
0.37 |
Binding ≤ 10μM
|
MLTK-1-E |
Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4400 |
0.28 |
Binding ≤ 10μM
|
MP2K2-1-E |
Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9600 |
0.26 |
Binding ≤ 10μM
|
MRCKA-1-E |
Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6200 |
0.27 |
Binding ≤ 10μM
|
MRCKB-1-E |
Serine/threonine-protein Kinase MRCK Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2700 |
0.29 |
Binding ≤ 10μM
|
MRCKG-1-E |
Serine/threonine-protein Kinase MRCK Gamma (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
400 |
0.33 |
Binding ≤ 10μM
|
NLK-1-E |
Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
25 |
0.39 |
Binding ≤ 10μM
|
PGH1-1-E |
Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2000 |
0.30 |
Binding ≤ 10μM
|
PTK6-1-E |
Tyrosine-protein Kinase BRK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9000 |
0.26 |
Binding ≤ 10μM
|
Q5SC61-1-E |
Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
100 |
0.36 |
Binding ≤ 10μM
|
RAF1-1-E |
Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
980 |
0.31 |
Binding ≤ 10μM
|
RIPK2-1-E |
Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
24 |
0.40 |
Binding ≤ 10μM
|
SLK-1-E |
Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4600 |
0.28 |
Binding ≤ 10μM
|
SRC-1-E |
Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5300 |
0.27 |
Binding ≤ 10μM
|
ST32B-1-E |
Serine/threonine-protein Kinase 32B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2100 |
0.29 |
Binding ≤ 10μM
|
STK36-1-E |
Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
860 |
0.31 |
Binding ≤ 10μM
|
TGFR1-1-E |
TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7100 |
0.27 |
Binding ≤ 10μM
|
TGFR2-1-E |
TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1800 |
0.30 |
Binding ≤ 10μM
|
TNI3K-1-E |
Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3500 |
0.28 |
Binding ≤ 10μM
|
TNIK-1-E |
TRAF2- And NCK-interacting Kinase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
820 |
0.32 |
Binding ≤ 10μM
|
TTK-1-E |
Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.29 |
Binding ≤ 10μM
|
TXK-1-E |
Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4500 |
0.28 |
Binding ≤ 10μM
|
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
80 |
0.37 |
Functional ≤ 10μM |
MK11-1-E |
MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
940 |
0.31 |
Functional ≤ 10μM
|
MK12-1-E |
MAP Kinase P38 Gamma (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
940 |
0.31 |
Functional ≤ 10μM
|
MK13-1-E |
MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
940 |
0.31 |
Functional ≤ 10μM
|
MK14-1-E |
MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
940 |
0.31 |
Functional ≤ 10μM
|
TNFA-1-E |
TNF-alpha (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
70 |
0.37 |
Functional ≤ 10μM
|
Z100081-1-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other |
Other |
80 |
0.37 |
Functional ≤ 10μM |
Z102116-1-O |
Toxoplasma Gondii RH (cluster #1 Of 2), Other |
Other |
8500 |
0.26 |
Functional ≤ 10μM
|
Z50472-1-O |
Toxoplasma Gondii (cluster #1 Of 4), Other |
Other |
2500 |
0.29 |
Functional ≤ 10μM
|
Z50587-1-O |
Homo Sapiens (cluster #1 Of 9), Other |
Other |
940 |
0.31 |
Functional ≤ 10μM
|
Z80523-1-O |
SW1353 (cluster #1 Of 2), Other |
Other |
50 |
0.38 |
Functional ≤ 10μM
|
Z80548-1-O |
THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other |
Other |
72 |
0.37 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.10 |
8.8 |
-21.46 |
1 |
4 |
0 |
59 |
377.444 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
9.25 |
-46.75 |
2 |
4 |
1 |
60 |
378.452 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
9.24 |
-46.38 |
2 |
4 |
1 |
60 |
378.452 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 35 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACV1B-1-E |
Activin Receptor Type-1B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
0.29 |
Binding ≤ 10μM
|
ADCK4-1-E |
Uncharacterized AarF Domain-containing Protein Kinase 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3100 |
0.29 |
Binding ≤ 10μM
|
BRAF-1-E |
Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
710 |
0.32 |
Binding ≤ 10μM
|
CTRO-1-E |
Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
420 |
0.33 |
Binding ≤ 10μM
|
DDR1-1-E |
Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.31 |
Binding ≤ 10μM
|
DDR2-1-E |
Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5000 |
0.27 |
Binding ≤ 10μM
|
EGFR-1-E |
Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
710 |
0.32 |
Binding ≤ 10μM
|
EPHA6-1-E |
Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1200 |
0.31 |
Binding ≤ 10μM
|
EPHB2-1-E |
Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7800 |
0.26 |
Binding ≤ 10μM
|
FRK-1-E |
Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4400 |
0.28 |
Binding ≤ 10μM
|
GAK-1-E |
Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
39 |
0.38 |
Binding ≤ 10μM
|
GSK3B-1-E |
Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
1700 |
0.30 |
Binding ≤ 10μM
|
KC1AL-1-E |
Casein Kinase I Isoform Alpha-like (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1700 |
0.30 |
Binding ≤ 10μM
|
KC1D-1-E |
Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
37 |
0.39 |
Binding ≤ 10μM
|
KC1E-1-E |
Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
220 |
0.35 |
Binding ≤ 10μM
|
KS6A1-1-E |
Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
320 |
0.34 |
Binding ≤ 10μM
|
KS6A6-1-E |
Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
250 |
0.34 |
Binding ≤ 10μM
|
LCK-1-E |
Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7800 |
0.26 |
Binding ≤ 10μM
|
M4K4-1-E |
Mitogen-activated Protein Kinase Kinase Kinase Kinase 4 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3700 |
0.28 |
Binding ≤ 10μM
|
MK08-1-E |
Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1200 |
0.31 |
Binding ≤ 10μM
|
MK09-1-E |
C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
95 |
0.36 |
Binding ≤ 10μM
|
MK10-2-E |
C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
90 |
0.37 |
Binding ≤ 10μM
|
MK11-1-E |
MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
78 |
0.37 |
Binding ≤ 10μM
|
MK12-1-E |
MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
56 |
0.38 |
Binding ≤ 10μM
|
MK13-1-E |
MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
56 |
0.38 |
Binding ≤ 10μM
|
MK14-1-E |
MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
72 |
0.37 |
Binding ≤ 10μM
|
MLTK-1-E |
Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4400 |
0.28 |
Binding ≤ 10μM
|
MP2K2-1-E |
Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9600 |
0.26 |
Binding ≤ 10μM
|
MRCKA-1-E |
Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6200 |
0.27 |
Binding ≤ 10μM
|
MRCKB-1-E |
Serine/threonine-protein Kinase MRCK Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2700 |
0.29 |
Binding ≤ 10μM
|
MRCKG-1-E |
Serine/threonine-protein Kinase MRCK Gamma (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
400 |
0.33 |
Binding ≤ 10μM
|
NLK-1-E |
Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
25 |
0.39 |
Binding ≤ 10μM
|
PGH1-1-E |
Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2000 |
0.30 |
Binding ≤ 10μM
|
PTK6-1-E |
Tyrosine-protein Kinase BRK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9000 |
0.26 |
Binding ≤ 10μM
|
Q5SC61-1-E |
Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
100 |
0.36 |
Binding ≤ 10μM
|
RAF1-1-E |
Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
980 |
0.31 |
Binding ≤ 10μM
|
RIPK2-1-E |
Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
24 |
0.40 |
Binding ≤ 10μM
|
SLK-1-E |
Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4600 |
0.28 |
Binding ≤ 10μM
|
SRC-1-E |
Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5300 |
0.27 |
Binding ≤ 10μM
|
ST32B-1-E |
Serine/threonine-protein Kinase 32B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2100 |
0.29 |
Binding ≤ 10μM
|
STK36-1-E |
Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
860 |
0.31 |
Binding ≤ 10μM
|
TGFR1-1-E |
TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7100 |
0.27 |
Binding ≤ 10μM
|
TGFR2-1-E |
TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1800 |
0.30 |
Binding ≤ 10μM
|
TNI3K-1-E |
Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3500 |
0.28 |
Binding ≤ 10μM
|
TNIK-1-E |
TRAF2- And NCK-interacting Kinase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
820 |
0.32 |
Binding ≤ 10μM
|
TTK-1-E |
Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.29 |
Binding ≤ 10μM
|
TXK-1-E |
Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4500 |
0.28 |
Binding ≤ 10μM
|
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
80 |
0.37 |
Functional ≤ 10μM |
MK11-1-E |
MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
940 |
0.31 |
Functional ≤ 10μM
|
MK12-1-E |
MAP Kinase P38 Gamma (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
940 |
0.31 |
Functional ≤ 10μM
|
MK13-1-E |
MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
940 |
0.31 |
Functional ≤ 10μM
|
MK14-1-E |
MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
940 |
0.31 |
Functional ≤ 10μM
|
TNFA-1-E |
TNF-alpha (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
70 |
0.37 |
Functional ≤ 10μM
|
Z100081-1-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other |
Other |
80 |
0.37 |
Functional ≤ 10μM |
Z102116-1-O |
Toxoplasma Gondii RH (cluster #1 Of 2), Other |
Other |
8500 |
0.26 |
Functional ≤ 10μM
|
Z50472-1-O |
Toxoplasma Gondii (cluster #1 Of 4), Other |
Other |
2500 |
0.29 |
Functional ≤ 10μM
|
Z50587-1-O |
Homo Sapiens (cluster #1 Of 9), Other |
Other |
940 |
0.31 |
Functional ≤ 10μM
|
Z80523-1-O |
SW1353 (cluster #1 Of 2), Other |
Other |
50 |
0.38 |
Functional ≤ 10μM
|
Z80548-1-O |
THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other |
Other |
72 |
0.37 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.10 |
8.81 |
-16.64 |
1 |
4 |
0 |
59 |
377.444 |
4 |
↓
|
Ref
Reference (pH 7)
|
3.10 |
8.8 |
-16.98 |
1 |
4 |
0 |
59 |
377.444 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
9.25 |
-46.22 |
2 |
4 |
1 |
60 |
378.452 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.87 |
3.03 |
-4.4 |
2 |
8 |
0 |
120 |
322.243 |
6 |
↓
|
|
|
Analogs
-
1532118
-
-
1532120
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z102116-1-O |
Toxoplasma Gondii RH (cluster #1 Of 2), Other |
Other |
7100 |
0.38 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.86 |
10.78 |
-15.12 |
1 |
6 |
0 |
76 |
304.308 |
6 |
↓
|
|
|
Analogs
-
1532118
-
-
1532120
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z102116-1-O |
Toxoplasma Gondii RH (cluster #1 Of 2), Other |
Other |
7100 |
0.38 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.86 |
11.74 |
-23.69 |
1 |
6 |
0 |
76 |
304.308 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 9 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.81 |
8.89 |
-6.58 |
1 |
7 |
0 |
104 |
281.312 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z102116-1-O |
Toxoplasma Gondii RH (cluster #1 Of 2), Other |
Other |
9300 |
0.31 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.52 |
11.51 |
-4.23 |
0 |
7 |
0 |
95 |
335.282 |
8 |
↓
|
|
|
Analogs
-
5317045
-
-
5315733
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z102116-1-O |
Toxoplasma Gondii RH (cluster #1 Of 2), Other |
Other |
9100 |
0.34 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.15 |
9.27 |
-4.82 |
1 |
7 |
0 |
104 |
295.339 |
6 |
↓
|
|
|
Analogs
-
5315733
-
-
5316952
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z102116-1-O |
Toxoplasma Gondii RH (cluster #1 Of 2), Other |
Other |
9100 |
0.34 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.15 |
9.23 |
-4.95 |
1 |
7 |
0 |
104 |
295.339 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z102116-1-O |
Toxoplasma Gondii RH (cluster #1 Of 2), Other |
Other |
650 |
0.38 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.28 |
11.08 |
-4.51 |
0 |
7 |
0 |
95 |
333.266 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.19 |
4.25 |
-4.41 |
0 |
7 |
0 |
94 |
355.7 |
8 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.44 |
-0.94 |
-12.78 |
0 |
9 |
0 |
129 |
345.377 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.48 |
12.76 |
-11.89 |
1 |
4 |
0 |
51 |
425.507 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.48 |
13.2 |
-34.52 |
2 |
4 |
1 |
52 |
426.515 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
4.48 |
13.06 |
-51.7 |
2 |
4 |
1 |
52 |
426.515 |
7 |
↓
|
|
|
Analogs
-
14096305
-
Draw
Identity
99%
90%
80%
70%
Vendors
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.75 |
-1.53 |
-50.29 |
0 |
8 |
-1 |
103 |
383.417 |
5 |
↓
|
|
|
Analogs
-
8214489
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.75 |
7.73 |
-53.19 |
0 |
8 |
-1 |
103 |
383.417 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACV1B-1-E |
Activin Receptor Type-1B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
950 |
0.34 |
Binding ≤ 10μM
|
ADCK4-1-E |
Uncharacterized AarF Domain-containing Protein Kinase 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4900 |
0.30 |
Binding ≤ 10μM
|
AVR2B-1-E |
Activin Receptor Type-2B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4800 |
0.30 |
Binding ≤ 10μM
|
BRAF-1-E |
Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
620 |
0.35 |
Binding ≤ 10μM
|
CTRO-1-E |
Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
510 |
0.35 |
Binding ≤ 10μM
|
DDR1-1-E |
Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1100 |
0.33 |
Binding ≤ 10μM
|
DDR2-1-E |
Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1600 |
0.32 |
Binding ≤ 10μM
|
EGFR-1-E |
Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
910 |
0.34 |
Binding ≤ 10μM
|
EPHA6-1-E |
Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2200 |
0.32 |
Binding ≤ 10μM
|
FRK-1-E |
Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6000 |
0.29 |
Binding ≤ 10μM
|
GAK-1-E |
Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
650 |
0.35 |
Binding ≤ 10μM
|
GSK3B-1-E |
Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
2700 |
0.31 |
Binding ≤ 10μM
|
KAPCA-1-E |
CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1700 |
0.32 |
Binding ≤ 10μM
|
KAPCB-1-E |
CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
530 |
0.35 |
Binding ≤ 10μM
|
KC1AL-1-E |
Casein Kinase I Isoform Alpha-like (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1900 |
0.32 |
Binding ≤ 10μM
|
KC1D-1-E |
Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
59 |
0.40 |
Binding ≤ 10μM
|
KC1E-1-E |
Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
400 |
0.36 |
Binding ≤ 10μM
|
KS6A1-1-E |
Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
170 |
0.38 |
Binding ≤ 10μM
|
KS6A6-1-E |
Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
270 |
0.37 |
Binding ≤ 10μM
|
LATS2-1-E |
Serine/threonine-protein Kinase LATS2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1700 |
0.32 |
Binding ≤ 10μM
|
MK08-1-E |
Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
3100 |
0.31 |
Binding ≤ 10μM
|
MK09-1-E |
C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
210 |
0.37 |
Binding ≤ 10μM
|
MK10-2-E |
C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
51 |
0.41 |
Binding ≤ 10μM
|
MK11-1-E |
MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
80 |
0.40 |
Binding ≤ 10μM
|
MK12-1-E |
MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
9400 |
0.28 |
Binding ≤ 10μM
|
MK13-1-E |
MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
80 |
0.40 |
Binding ≤ 10μM
|
MK14-1-E |
MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10 |
0.45 |
Binding ≤ 10μM
|
MP2K2-1-E |
Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9600 |
0.28 |
Binding ≤ 10μM
|
MRCKB-1-E |
Serine/threonine-protein Kinase MRCK Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4200 |
0.30 |
Binding ≤ 10μM
|
MRCKG-1-E |
Serine/threonine-protein Kinase MRCK Gamma (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
640 |
0.35 |
Binding ≤ 10μM
|
NLK-1-E |
Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
28 |
0.42 |
Binding ≤ 10μM
|
PTK6-1-E |
Tyrosine-protein Kinase BRK (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6800 |
0.29 |
Binding ≤ 10μM
|
RAF1-1-E |
Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1900 |
0.32 |
Binding ≤ 10μM
|
RIPK2-1-E |
Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
350 |
0.36 |
Binding ≤ 10μM
|
SLK-1-E |
Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3200 |
0.31 |
Binding ≤ 10μM
|
ST32B-1-E |
Serine/threonine-protein Kinase 32B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4900 |
0.30 |
Binding ≤ 10μM
|
STK36-1-E |
Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
790 |
0.34 |
Binding ≤ 10μM
|
TBA1A-1-E |
Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4900 |
0.30 |
Binding ≤ 10μM
|
TNIK-1-E |
TRAF2- And NCK-interacting Kinase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1600 |
0.32 |
Binding ≤ 10μM
|
TTK-1-E |
Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4500 |
0.30 |
Binding ≤ 10μM
|
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
50 |
0.41 |
Functional ≤ 10μM |
Z100081-1-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other |
Other |
50 |
0.41 |
Functional ≤ 10μM |
Z102116-1-O |
Toxoplasma Gondii RH (cluster #1 Of 2), Other |
Other |
5000 |
0.30 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
6310 |
0.29 |
Functional ≤ 10μM
|
Z50472-1-O |
Toxoplasma Gondii (cluster #1 Of 4), Other |
Other |
1000 |
0.34 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.59 |
8.78 |
-41.1 |
2 |
4 |
0 |
62 |
331.35 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.59 |
9.26 |
-92.55 |
3 |
4 |
1 |
63 |
332.358 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.78 |
7.25 |
-9.85 |
2 |
4 |
0 |
62 |
331.35 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z102116-1-O |
Toxoplasma Gondii RH (cluster #1 Of 2), Other |
Other |
5500 |
0.32 |
Functional ≤ 10μM
|
Z50424-1-O |
Cryptosporidium Parvum (cluster #1 Of 2), Other |
Other |
800 |
0.37 |
Functional ≤ 10μM |
Z50472-1-O |
Toxoplasma Gondii (cluster #1 Of 4), Other |
Other |
250 |
0.40 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.27 |
5.39 |
-10.97 |
2 |
10 |
0 |
155 |
346.365 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 15 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TBA1A-1-E |
Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1320 |
0.36 |
Binding ≤ 10μM
|
Z102116-1-O |
Toxoplasma Gondii RH (cluster #1 Of 2), Other |
Other |
5300 |
0.32 |
Functional ≤ 10μM
|
Z50424-1-O |
Cryptosporidium Parvum (cluster #1 Of 2), Other |
Other |
750 |
0.37 |
Functional ≤ 10μM |
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
2900 |
0.34 |
Functional ≤ 10μM |
Z50472-1-O |
Toxoplasma Gondii (cluster #1 Of 4), Other |
Other |
650 |
0.38 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.47 |
11.44 |
-4.17 |
0 |
7 |
0 |
95 |
335.282 |
8 |
↓
|
|