BindingDB logo
myBDB logout

BDBM375946 US10947243, Example 12::US9914735, Example 12

SMILES: C[C@@H](Oc1nc(cc2nn(C)cc12)-c1cnn(c1)[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1)[C@H]1CNC(=O)C1

InChI Key: InChIKey=KASWWAKZNHBMLP-VURPSTOHSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 375946   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM375946
PNG
(US10947243, Example 12 | US9914735, Example 12)
Show SMILES C[C@@H](Oc1nc(cc2nn(C)cc12)-c1cnn(c1)[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1)[C@H]1CNC(=O)C1 |r,wU:32.36,1.0,21.27,wD:18.20,(2.24,5.88,;.9,6.65,;-.43,5.88,;-.43,4.34,;.9,3.57,;.9,2.03,;-.43,1.26,;-1.76,2.03,;-3.23,1.55,;-4.13,2.8,;-5.67,2.8,;-3.23,4.04,;-1.76,3.57,;2.24,1.26,;3.78,1.26,;4.25,-.21,;3.01,-1.11,;1.76,-.21,;3.01,-2.65,;1.67,-3.42,;1.67,-4.96,;3.01,-5.73,;4.34,-4.96,;4.34,-3.42,;3.01,-7.27,;1.67,-8.04,;1.67,-9.58,;3.01,-10.35,;3.01,-11.89,;4.34,-9.58,;5.67,-10.35,;4.34,-8.04,;.9,8.19,;-.34,9.09,;.13,10.56,;1.67,10.56,;2.44,11.89,;2.15,9.09,)|
Show InChI InChI=1S/C27H36N8O3/c1-17(18-10-25(36)28-12-18)38-27-22-15-33(3)31-24(22)11-23(30-27)19-13-29-35(14-19)21-6-4-20(5-7-21)34-9-8-32(2)26(37)16-34/h11,13-15,17-18,20-21H,4-10,12,16H2,1-3H3,(H,28,36)/t17-,18-,20-,21-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 12.3n/an/an/an/an/an/a



University of Namur



Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


J Med Chem 51: 3077-80 (2008)


BindingDB Entry DOI: 10.7270/Q21G0PJ6
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM375946
PNG
(US10947243, Example 12 | US9914735, Example 12)
Show SMILES C[C@@H](Oc1nc(cc2nn(C)cc12)-c1cnn(c1)[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1)[C@H]1CNC(=O)C1 |r,wU:32.36,1.0,21.27,wD:18.20,(2.24,5.88,;.9,6.65,;-.43,5.88,;-.43,4.34,;.9,3.57,;.9,2.03,;-.43,1.26,;-1.76,2.03,;-3.23,1.55,;-4.13,2.8,;-5.67,2.8,;-3.23,4.04,;-1.76,3.57,;2.24,1.26,;3.78,1.26,;4.25,-.21,;3.01,-1.11,;1.76,-.21,;3.01,-2.65,;1.67,-3.42,;1.67,-4.96,;3.01,-5.73,;4.34,-4.96,;4.34,-3.42,;3.01,-7.27,;1.67,-8.04,;1.67,-9.58,;3.01,-10.35,;3.01,-11.89,;4.34,-9.58,;5.67,-10.35,;4.34,-8.04,;.9,8.19,;-.34,9.09,;.13,10.56,;1.67,10.56,;2.44,11.89,;2.15,9.09,)|
Show InChI InChI=1S/C27H36N8O3/c1-17(18-10-25(36)28-12-18)38-27-22-15-33(3)31-24(22)11-23(30-27)19-13-29-35(14-19)21-6-4-20(5-7-21)34-9-8-32(2)26(37)16-34/h11,13-15,17-18,20-21H,4-10,12,16H2,1-3H3,(H,28,36)/t17-,18-,20-,21-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.41E+4n/an/an/an/an/an/a



University of Namur



Assay Description
Recombinant human Aurora B (amino acids 1-344, clone number DU1773, Molecular weight 40.2 kDa, University of Dundee) was expressed as a fusion protei...


J Med Chem 51: 3077-80 (2008)


BindingDB Entry DOI: 10.7270/Q21G0PJ6
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM375946
PNG
(US10947243, Example 12 | US9914735, Example 12)
Show SMILES C[C@@H](Oc1nc(cc2nn(C)cc12)-c1cnn(c1)[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1)[C@H]1CNC(=O)C1 |r,wU:32.36,1.0,21.27,wD:18.20,(2.24,5.88,;.9,6.65,;-.43,5.88,;-.43,4.34,;.9,3.57,;.9,2.03,;-.43,1.26,;-1.76,2.03,;-3.23,1.55,;-4.13,2.8,;-5.67,2.8,;-3.23,4.04,;-1.76,3.57,;2.24,1.26,;3.78,1.26,;4.25,-.21,;3.01,-1.11,;1.76,-.21,;3.01,-2.65,;1.67,-3.42,;1.67,-4.96,;3.01,-5.73,;4.34,-4.96,;4.34,-3.42,;3.01,-7.27,;1.67,-8.04,;1.67,-9.58,;3.01,-10.35,;3.01,-11.89,;4.34,-9.58,;5.67,-10.35,;4.34,-8.04,;.9,8.19,;-.34,9.09,;.13,10.56,;1.67,10.56,;2.44,11.89,;2.15,9.09,)|
Show InChI InChI=1S/C27H36N8O3/c1-17(18-10-25(36)28-12-18)38-27-22-15-33(3)31-24(22)11-23(30-27)19-13-29-35(14-19)21-6-4-20(5-7-21)34-9-8-32(2)26(37)16-34/h11,13-15,17-18,20-21H,4-10,12,16H2,1-3H3,(H,28,36)/t17-,18-,20-,21-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 8.33E+3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
FLT3 is obtained from Invitrogen in 50 mM Tris (pH7.5); 100 mM NaCl; 0.05 mM EDTA, 0.05% NP-40, 2 mM DTT; 50% Glycerol # PV3182; Lot 286671; sequence...


US Patent US10947243 (2021)

More data for this
Ligand-Target Pair
SYK (aa 342-635)


(Homo sapiens (Human))
BDBM375946
PNG
(US10947243, Example 12 | US9914735, Example 12)
Show SMILES C[C@@H](Oc1nc(cc2nn(C)cc12)-c1cnn(c1)[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1)[C@H]1CNC(=O)C1 |r,wU:32.36,1.0,21.27,wD:18.20,(2.24,5.88,;.9,6.65,;-.43,5.88,;-.43,4.34,;.9,3.57,;.9,2.03,;-.43,1.26,;-1.76,2.03,;-3.23,1.55,;-4.13,2.8,;-5.67,2.8,;-3.23,4.04,;-1.76,3.57,;2.24,1.26,;3.78,1.26,;4.25,-.21,;3.01,-1.11,;1.76,-.21,;3.01,-2.65,;1.67,-3.42,;1.67,-4.96,;3.01,-5.73,;4.34,-4.96,;4.34,-3.42,;3.01,-7.27,;1.67,-8.04,;1.67,-9.58,;3.01,-10.35,;3.01,-11.89,;4.34,-9.58,;5.67,-10.35,;4.34,-8.04,;.9,8.19,;-.34,9.09,;.13,10.56,;1.67,10.56,;2.44,11.89,;2.15,9.09,)|
Show InChI InChI=1S/C27H36N8O3/c1-17(18-10-25(36)28-12-18)38-27-22-15-33(3)31-24(22)11-23(30-27)19-13-29-35(14-19)21-6-4-20(5-7-21)34-9-8-32(2)26(37)16-34/h11,13-15,17-18,20-21H,4-10,12,16H2,1-3H3,(H,28,36)/t17-,18-,20-,21-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 12.3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


US Patent US10947243 (2021)

More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM375946
PNG
(US10947243, Example 12 | US9914735, Example 12)
Show SMILES C[C@@H](Oc1nc(cc2nn(C)cc12)-c1cnn(c1)[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1)[C@H]1CNC(=O)C1 |r,wU:32.36,1.0,21.27,wD:18.20,(2.24,5.88,;.9,6.65,;-.43,5.88,;-.43,4.34,;.9,3.57,;.9,2.03,;-.43,1.26,;-1.76,2.03,;-3.23,1.55,;-4.13,2.8,;-5.67,2.8,;-3.23,4.04,;-1.76,3.57,;2.24,1.26,;3.78,1.26,;4.25,-.21,;3.01,-1.11,;1.76,-.21,;3.01,-2.65,;1.67,-3.42,;1.67,-4.96,;3.01,-5.73,;4.34,-4.96,;4.34,-3.42,;3.01,-7.27,;1.67,-8.04,;1.67,-9.58,;3.01,-10.35,;3.01,-11.89,;4.34,-9.58,;5.67,-10.35,;4.34,-8.04,;.9,8.19,;-.34,9.09,;.13,10.56,;1.67,10.56,;2.44,11.89,;2.15,9.09,)|
Show InChI InChI=1S/C27H36N8O3/c1-17(18-10-25(36)28-12-18)38-27-22-15-33(3)31-24(22)11-23(30-27)19-13-29-35(14-19)21-6-4-20(5-7-21)34-9-8-32(2)26(37)16-34/h11,13-15,17-18,20-21H,4-10,12,16H2,1-3H3,(H,28,36)/t17-,18-,20-,21-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.41E+4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Recombinant human Aurora B (amino acids 1-344, clone number DU1773, Molecular weight 40.2 kDa, University of Dundee) was expressed as a fusion protei...


US Patent US10947243 (2021)

More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM375946
PNG
(US10947243, Example 12 | US9914735, Example 12)
Show SMILES C[C@@H](Oc1nc(cc2nn(C)cc12)-c1cnn(c1)[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1)[C@H]1CNC(=O)C1 |r,wU:32.36,1.0,21.27,wD:18.20,(2.24,5.88,;.9,6.65,;-.43,5.88,;-.43,4.34,;.9,3.57,;.9,2.03,;-.43,1.26,;-1.76,2.03,;-3.23,1.55,;-4.13,2.8,;-5.67,2.8,;-3.23,4.04,;-1.76,3.57,;2.24,1.26,;3.78,1.26,;4.25,-.21,;3.01,-1.11,;1.76,-.21,;3.01,-2.65,;1.67,-3.42,;1.67,-4.96,;3.01,-5.73,;4.34,-4.96,;4.34,-3.42,;3.01,-7.27,;1.67,-8.04,;1.67,-9.58,;3.01,-10.35,;3.01,-11.89,;4.34,-9.58,;5.67,-10.35,;4.34,-8.04,;.9,8.19,;-.34,9.09,;.13,10.56,;1.67,10.56,;2.44,11.89,;2.15,9.09,)|
Show InChI InChI=1S/C27H36N8O3/c1-17(18-10-25(36)28-12-18)38-27-22-15-33(3)31-24(22)11-23(30-27)19-13-29-35(14-19)21-6-4-20(5-7-21)34-9-8-32(2)26(37)16-34/h11,13-15,17-18,20-21H,4-10,12,16H2,1-3H3,(H,28,36)/t17-,18-,20-,21-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 8.33E+3n/an/an/an/an/an/a



University of Namur



Assay Description
Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a conc...


J Med Chem 51: 3077-80 (2008)


BindingDB Entry DOI: 10.7270/Q21G0PJ6
More data for this
Ligand-Target Pair