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Patent code US11001595

Compile Data Set for Download or QSAR
Found 32 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Human pneumocystis pneumonia agent)
BDBM82483
PNG
(TMQ, R-(+) | US11001595, Compound TMQ)
Show SMILES COc1cc(C[C@H]2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m1/s1
MMDB

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US Patent
n/an/a 2.10n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM82483
PNG
(TMQ, R-(+) | US11001595, Compound TMQ)
Show SMILES COc1cc(C[C@H]2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Show InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Human pneumocystis pneumonia agent)
BDBM85933
PNG
(TMP | US11001595, Compound TMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Human pneumocystis pneumonia agent)
BDBM50461737
PNG
(CHEMBL4227977 | US11001595, Compound 7)
Show SMILES COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1
Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-5-9(7-10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)
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n/an/a 160n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Human pneumocystis pneumonia agent)
BDBM497328
PNG
(US11001595, Compound 2)
Show SMILES COc1ccccc1Sc1sc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C14H14N4OS2/c1-7-10-11(15)17-14(16)18-12(10)21-13(7)20-9-6-4-3-5-8(9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 177n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Human pneumocystis pneumonia agent)
BDBM50461741
PNG
(CHEMBL4227112 | US11001595, Compound 6)
Show SMILES COc1ccccc1Sc1c(C)c2c(N)nc(N)nc2n1C
Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-7-5-4-6-9(10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)
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n/an/a 210n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Human pneumocystis pneumonia agent)
BDBM497329
PNG
(US11001595, Compound 3)
Show SMILES COc1cccc(Sc2sc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C14H14N4OS2/c1-7-10-11(15)17-14(16)18-12(10)21-13(7)20-9-5-3-4-8(6-9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 213n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3032
PNG
(CHEMBL1204168 | CHEMBL29197 | N-(3-bromophenyl)-6,...)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
Show InChI InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
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n/an/a 230n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Human pneumocystis pneumonia agent)
BDBM497336
PNG
(US11001595, Compound 9)
Show SMILES COc1ccc(Sc2c(C)c3c(N)nc(N)nc3n2C)cc1OC
Show InChI InChI=1S/C16H19N5O2S/c1-8-12-13(17)19-16(18)20-14(12)21(2)15(8)24-9-5-6-10(22-3)11(7-9)23-4/h5-7H,1-4H3,(H4,17,18,19,20)
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n/an/a 234n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Human pneumocystis pneumonia agent)
BDBM497332
PNG
(US11001595, Compound 4)
Show SMILES COc1ccc(Sc2sc3nc(N)nc(N)c3c2C)cc1
Show InChI InChI=1S/C14H14N4OS2/c1-7-10-11(15)17-14(16)18-12(10)21-13(7)20-9-5-3-8(19-2)4-6-9/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 252n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Human pneumocystis pneumonia agent)
BDBM497327
PNG
(US11001595, Compound 1 | US11001595, Compound 5)
Show SMILES COc1ccc(Sc2sc3nc(N)nc(N)c3c2C)cc1OC
Show InChI InChI=1S/C15H16N4O2S2/c1-7-11-12(16)18-15(17)19-13(11)23-14(7)22-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 260n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM497328
PNG
(US11001595, Compound 2)
Show SMILES COc1ccccc1Sc1sc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C14H14N4OS2/c1-7-10-11(15)17-14(16)18-12(10)21-13(7)20-9-6-4-3-5-8(9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 624n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM497327
PNG
(US11001595, Compound 1 | US11001595, Compound 5)
Show SMILES COc1ccc(Sc2sc3nc(N)nc(N)c3c2C)cc1OC
Show InChI InChI=1S/C15H16N4O2S2/c1-7-11-12(16)18-15(17)19-13(11)23-14(7)22-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 910n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM497329
PNG
(US11001595, Compound 3)
Show SMILES COc1cccc(Sc2sc3nc(N)nc(N)c3c2C)c1
Show InChI InChI=1S/C14H14N4OS2/c1-7-10-11(15)17-14(16)18-12(10)21-13(7)20-9-5-3-4-8(6-9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 970n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM497336
PNG
(US11001595, Compound 9)
Show SMILES COc1ccc(Sc2c(C)c3c(N)nc(N)nc3n2C)cc1OC
Show InChI InChI=1S/C16H19N5O2S/c1-8-12-13(17)19-16(18)20-14(12)21(2)15(8)24-9-5-6-10(22-3)11(7-9)23-4/h5-7H,1-4H3,(H4,17,18,19,20)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50461741
PNG
(CHEMBL4227112 | US11001595, Compound 6)
Show SMILES COc1ccccc1Sc1c(C)c2c(N)nc(N)nc2n1C
Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-7-5-4-6-9(10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM497332
PNG
(US11001595, Compound 4)
Show SMILES COc1ccc(Sc2sc3nc(N)nc(N)c3c2C)cc1
Show InChI InChI=1S/C14H14N4OS2/c1-7-10-11(15)17-14(16)18-12(10)21-13(7)20-9-5-3-8(19-2)4-6-9/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 1.41E+3n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50461737
PNG
(CHEMBL4227977 | US11001595, Compound 7)
Show SMILES COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1
Show InChI InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-5-9(7-10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
VHL/PDGFRB


(Homo sapiens (Human))
BDBM497327
PNG
(US11001595, Compound 1 | US11001595, Compound 5)
Show SMILES COc1ccc(Sc2sc3nc(N)nc(N)c3c2C)cc1OC
Show InChI InChI=1S/C15H16N4O2S2/c1-7-11-12(16)18-15(17)19-13(11)23-14(7)22-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
VHL/PDGFRB


(Homo sapiens (Human))
BDBM497341
PNG
(US11001595, Compound DMBI)
Show SMILES CN(C)c1ccc(cc1)C1N(C)c2ccccc2N1C
Show InChI InChI=1S/C17H21N3/c1-18(2)14-11-9-13(10-12-14)17-19(3)15-7-5-6-8-16(15)20(17)4/h5-12,17H,1-4H3
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n/an/a 3.75E+3n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Human pneumocystis pneumonia agent)
BDBM497327
PNG
(US11001595, Compound 1 | US11001595, Compound 5)
Show SMILES COc1ccc(Sc2sc3nc(N)nc(N)c3c2C)cc1OC
Show InChI InChI=1S/C15H16N4O2S2/c1-7-11-12(16)18-15(17)19-13(11)23-14(7)22-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM497327
PNG
(US11001595, Compound 1 | US11001595, Compound 5)
Show SMILES COc1ccc(Sc2sc3nc(N)nc(N)c3c2C)cc1OC
Show InChI InChI=1S/C15H16N4O2S2/c1-7-11-12(16)18-15(17)19-13(11)23-14(7)22-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM497328
PNG
(US11001595, Compound 2)
Show SMILES COc1ccccc1Sc1sc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C14H14N4OS2/c1-7-10-11(15)17-14(16)18-12(10)21-13(7)20-9-6-4-3-5-8(9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 1.04E+4n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM497339
PNG
(US11001595, Compound SU5416)
Show SMILES Cc1cc(C)c(C=C2C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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n/an/a 1.29E+4n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1 and 2 (Flt-1 and KDR)


(Homo sapiens (Human))
BDBM497346
PNG
(US11001595, Compound CB67645)
Show SMILES COc1cc2cnnc(Nc3cc(Cl)ccc3F)c2cc1OC
Show InChI InChI=1S/C16H13ClFN3O2/c1-22-14-5-9-8-19-21-16(11(9)7-15(14)23-2)20-13-6-10(17)3-4-12(13)18/h3-8H,1-2H3,(H,20,21)
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n/an/a 1.41E+4n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM497327
PNG
(US11001595, Compound 1 | US11001595, Compound 5)
Show SMILES COc1ccc(Sc2sc3nc(N)nc(N)c3c2C)cc1OC
Show InChI InChI=1S/C15H16N4O2S2/c1-7-11-12(16)18-15(17)19-13(11)23-14(7)22-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 1.51E+4n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM497327
PNG
(US11001595, Compound 1 | US11001595, Compound 5)
Show SMILES COc1ccc(Sc2sc3nc(N)nc(N)c3c2C)cc1OC
Show InChI InChI=1S/C15H16N4O2S2/c1-7-11-12(16)18-15(17)19-13(11)23-14(7)22-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 2.26E+4n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM85933
PNG
(TMP | US11001595, Compound TMP)
Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m0/s1
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US Patent
n/an/a 3.22E+4n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
VHL/PDGFRB


(Homo sapiens (Human))
BDBM497328
PNG
(US11001595, Compound 2)
Show SMILES COc1ccccc1Sc1sc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C14H14N4OS2/c1-7-10-11(15)17-14(16)18-12(10)21-13(7)20-9-6-4-3-5-8(9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 4.03E+4n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM497328
PNG
(US11001595, Compound 2)
Show SMILES COc1ccccc1Sc1sc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C14H14N4OS2/c1-7-10-11(15)17-14(16)18-12(10)21-13(7)20-9-6-4-3-5-8(9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 5.63E+4n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1 and 2 (Flt-1 and KDR)


(Homo sapiens (Human))
BDBM497327
PNG
(US11001595, Compound 1 | US11001595, Compound 5)
Show SMILES COc1ccc(Sc2sc3nc(N)nc(N)c3c2C)cc1OC
Show InChI InChI=1S/C15H16N4O2S2/c1-7-11-12(16)18-15(17)19-13(11)23-14(7)22-8-4-5-9(20-2)10(6-8)21-3/h4-6H,1-3H3,(H4,16,17,18,19)
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n/an/a 1.18E+5n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1 and 2 (Flt-1 and KDR)


(Homo sapiens (Human))
BDBM497328
PNG
(US11001595, Compound 2)
Show SMILES COc1ccccc1Sc1sc2nc(N)nc(N)c2c1C
Show InChI InChI=1S/C14H14N4OS2/c1-7-10-11(15)17-14(16)18-12(10)21-13(7)20-9-6-4-3-5-8(9)19-2/h3-6H,1-2H3,(H4,15,16,17,18)
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n/an/a 1.60E+5n/an/an/an/an/an/a



Duquesne University of The Holy Spirit

US Patent


Assay Description
TBD


US Patent US11001595 (2021)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%