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Compile Data Set for Download or QSAR

Found 13588 hits with Last Name = 'johns' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043393
PNG
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)cnc2n1
Show InChI InChI=1S/C24H23N7O5/c25-20-16-9-12(11-28-21(16)31-24(26)30-20)10-27-17-6-5-15(13-3-1-2-4-14(13)17)22(34)29-18(23(35)36)7-8-19(32)33/h1-6,9,11,18,27H,7-8,10H2,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,28,30,31)
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0.00365n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043396
PNG
(2-({4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-na...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)cnc2n1
Show InChI InChI=1S/C23H22N8O5/c24-19-18-20(31-23(25)30-19)27-10-11(28-18)9-26-15-6-5-14(12-3-1-2-4-13(12)15)21(34)29-16(22(35)36)7-8-17(32)33/h1-6,10,16,26H,7-9H2,(H,29,34)(H,32,33)(H,35,36)(H4,24,25,27,30,31)
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0.00455n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043399
PNG
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C25H25N7O5/c1-32(12-13-10-17-21(26)30-25(27)31-22(17)28-11-13)19-8-6-16(14-4-2-3-5-15(14)19)23(35)29-18(24(36)37)7-9-20(33)34/h2-6,8,10-11,18H,7,9,12H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,26,27,28,30,31)
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0.00465n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00482n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043395
PNG
(2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidi...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C26H27N7O5/c1-13-14(11-29-23-21(13)22(27)31-26(28)32-23)12-33(2)19-9-7-17(15-5-3-4-6-16(15)19)24(36)30-18(25(37)38)8-10-20(34)35/h3-7,9,11,18H,8,10,12H2,1-2H3,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,29,31,32)
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0.00484n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043400
PNG
(2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidi...)
Show SMILES Cc1c(CNc2ccc(C(=O)NC(CCC(O)=O)C(O)=O)c3ccccc23)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C25H25N7O5/c1-12-13(11-29-22-20(12)21(26)31-25(27)32-22)10-28-17-7-6-16(14-4-2-3-5-15(14)17)23(35)30-18(24(36)37)8-9-19(33)34/h2-7,11,18,28H,8-10H2,1H3,(H,30,35)(H,33,34)(H,36,37)(H4,26,27,29,31,32)
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0.00508n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043398
PNG
(2-({4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4ccccc34)ccc2n1
Show InChI InChI=1S/C25H24N6O5/c26-22-17-11-13(5-7-19(17)30-25(27)31-22)12-28-18-8-6-16(14-3-1-2-4-15(14)18)23(34)29-20(24(35)36)9-10-21(32)33/h1-8,11,20,28H,9-10,12H2,(H,29,34)(H,32,33)(H,35,36)(H4,26,27,30,31)
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0.00520n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043394
PNG
(2-({4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-am...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C24H24N8O5/c1-32(11-12-10-27-21-19(28-12)20(25)30-24(26)31-21)17-8-6-15(13-4-2-3-5-14(13)17)22(35)29-16(23(36)37)7-9-18(33)34/h2-6,8,10,16H,7,9,11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)
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0.00522n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029704
PNG
(2-(4-Benzyl-5-oxo-2,5-dihydro-furan-3-yloxymethyl)...)
Show SMILES COc1cc2c(C(=O)N(COC3=C(Cc4ccccc4)C(=O)OC3)S2(=O)=O)c(c1)C(C)C |c:11|
Show InChI InChI=1S/C23H23NO7S/c1-14(2)17-10-16(29-3)11-20-21(17)22(25)24(32(20,27)28)13-31-19-12-30-23(26)18(19)9-15-7-5-4-6-8-15/h4-8,10-11,14H,9,12-13H2,1-3H3
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0.0130n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50043397
PNG
(2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmet...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c4CCCCc34)cnc2n1
Show InChI InChI=1S/C24H27N7O5/c25-20-16-9-12(11-28-21(16)31-24(26)30-20)10-27-17-6-5-15(13-3-1-2-4-14(13)17)22(34)29-18(23(35)36)7-8-19(32)33/h5-6,9,11,18,27H,1-4,7-8,10H2,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,28,30,31)
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0.0131n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of Dihydrofolate reductase in L1210 cells


J Med Chem 36: 4161-71 (1994)


BindingDB Entry DOI: 10.7270/Q2BC3XNB
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029709
PNG
(2-(4-Benzyl-2-methyl-5-oxo-2,5-dihydro-furan-3-ylo...)
Show SMILES COc1cc2c(C(=O)N(COC3=C(Cc4ccccc4)C(=O)OC3C)S2(=O)=O)c(c1)C(C)C |c:11|
Show InChI InChI=1S/C24H25NO7S/c1-14(2)18-11-17(30-4)12-20-21(18)23(26)25(33(20,28)29)13-31-22-15(3)32-24(27)19(22)10-16-8-6-5-7-9-16/h5-9,11-12,14-15H,10,13H2,1-4H3
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0.0160n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189451
PNG
(US9174974, Example 39)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(O[C@H]3CCOC3)c(CN(C)C(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C34H36FN5O5/c1-19-12-22-4-6-27(19)20(2)17-44-34(42)39-25-14-23(31(29(35)15-25)45-26-9-11-43-18-26)16-40(3)33(41)30(22)38-24-5-7-28-21(13-24)8-10-37-32(28)36/h4-8,10,12-15,20,26,30,38H,9,11,16-18H2,1-3H3,(H2,36,37)(H,39,42)/t20-,26-,30?/s2
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US Patent
0.0200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029710
PNG
(4-Isopropyl-6-methoxy-2-(2-methyl-5-oxo-4-phenyl-2...)
Show SMILES COc1cc2c(C(=O)N(COC3=C(C(=O)OC3C)c3ccccc3)S2(=O)=O)c(c1)C(C)C |t:11|
Show InChI InChI=1S/C23H23NO7S/c1-13(2)17-10-16(29-4)11-18-20(17)22(25)24(32(18,27)28)12-30-21-14(3)31-23(26)19(21)15-8-6-5-7-9-15/h5-11,13-14H,12H2,1-4H3
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0.0210n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029699
PNG
(2,6-Dichloro-benzoic acid 4-isopropyl-6-methoxy-1,...)
Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)cccc3Cl)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C19H17Cl2NO6S/c1-10(2)12-7-11(27-3)8-15-16(12)18(23)22(29(15,25)26)9-28-19(24)17-13(20)5-4-6-14(17)21/h4-8,10H,9H2,1-3H3
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0.0230n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029717
PNG
(2-(3-Chloro-6-methyl-2-oxo-2H-pyran-4-yloxymethyl)...)
Show SMILES COc1cc2c(C(=O)N(COc3cc(C)oc(=O)c3Cl)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C18H18ClNO7S/c1-9(2)12-6-11(25-4)7-14-15(12)17(21)20(28(14,23)24)8-26-13-5-10(3)27-18(22)16(13)19/h5-7,9H,8H2,1-4H3
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0.0250n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029698
PNG
(4-Isopropyl-6-methoxy-1,1-dioxo-2-(5-oxo-4-phenyl-...)
Show SMILES COc1cc2c(C(=O)N(COC3=C(C(=O)OC3)c3ccccc3)S2(=O)=O)c(c1)C(C)C |t:11|
Show InChI InChI=1S/C22H21NO7S/c1-13(2)16-9-15(28-3)10-18-20(16)21(24)23(31(18,26)27)12-30-17-11-29-22(25)19(17)14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3
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0.0250n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029696
PNG
(2-(3-Benzoyl-6-methyl-2-oxo-2H-pyran-4-yloxymethyl...)
Show SMILES COc1cc2c(C(=O)N(COc3cc(C)oc(=O)c3C(=O)c3ccccc3)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C25H23NO8S/c1-14(2)18-11-17(32-4)12-20-21(18)24(28)26(35(20,30)31)13-33-19-10-15(3)34-25(29)22(19)23(27)16-8-6-5-7-9-16/h5-12,14H,13H2,1-4H3
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0.0270n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029712
PNG
(2-(4-Chloro-5-oxo-2,5-dihydro-furan-3-yloxymethyl)...)
Show SMILES COc1cc2c(C(=O)N(COC3=C(Cl)C(=O)OC3)S2(=O)=O)c(c1)C(C)C |c:11|
Show InChI InChI=1S/C16H16ClNO7S/c1-8(2)10-4-9(23-3)5-12-13(10)15(19)18(26(12,21)22)7-25-11-6-24-16(20)14(11)17/h4-5,8H,6-7H2,1-3H3
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0.0300n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029713
PNG
(4-Isopropyl-6-methoxy-1,1-dioxo-2-(3-oxo-cyclobut-...)
Show SMILES COc1cc2c(C(=O)N(COC3=CC(=O)C3)S2(=O)=O)c(c1)C(C)C |t:11|
Show InChI InChI=1S/C16H17NO6S/c1-9(2)13-6-11(22-3)7-14-15(13)16(19)17(24(14,20)21)8-23-12-4-10(18)5-12/h4,6-7,9H,5,8H2,1-3H3
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0.0330n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029691
PNG
(2-(2-Benzyl-3-oxo-cyclopent-1-enyloxymethyl)-4-iso...)
Show SMILES COc1cc2c(C(=O)N(COC3=C(Cc4ccccc4)C(=O)CC3)S2(=O)=O)c(c1)C(C)C |c:11|
Show InChI InChI=1S/C24H25NO6S/c1-15(2)18-12-17(30-3)13-22-23(18)24(27)25(32(22,28)29)14-31-21-10-9-20(26)19(21)11-16-7-5-4-6-8-16/h4-8,12-13,15H,9-11,14H2,1-3H3
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0.0340n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379543
PNG
(CHEMBL2012752)
Show SMILES CC[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22+/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329261
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...)
Show SMILES Cc1cc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C22H29F2N3O2/c1-14-10-17(7-8-19(14)23)13-25-9-5-4-6-20(22(28)27-29)26-18-11-15(2)21(24)16(3)12-18/h7-8,10-12,20,25-26,29H,4-6,9,13H2,1-3H3,(H,27,28)/t20-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329261
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...)
Show SMILES Cc1cc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C22H29F2N3O2/c1-14-10-17(7-8-19(14)23)13-25-9-5-4-6-20(22(28)27-29)26-18-11-15(2)21(24)16(3)12-18/h7-8,10-12,20,25-26,29H,4-6,9,13H2,1-3H3,(H,27,28)/t20-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029692
PNG
(4-Isopropyl-6-methoxy-2-(6-methyl-2-oxo-2H-pyran-4...)
Show SMILES COc1cc2c(C(=O)N(COc3cc(C)oc(=O)c3)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C18H19NO7S/c1-10(2)14-6-12(24-4)7-15-17(14)18(21)19(27(15,22)23)9-25-13-5-11(3)26-16(20)8-13/h5-8,10H,9H2,1-4H3
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0.0500n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189454
PNG
(US9174974, Example 38)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(O[C@@H]3CCOC3)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C34H36FN5O5/c1-19-12-22-4-6-27(19)20(2)17-44-34(42)39-25-14-23(31(29(35)15-25)45-26-9-11-43-18-26)16-40(3)33(41)30(22)38-24-5-7-28-21(13-24)8-10-37-32(28)36/h4-8,10,12-15,20,26,30,38H,9,11,16-18H2,1-3H3,(H2,36,37)(H,39,42)/t20-,26+,30+/s2
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US Patent
0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029695
PNG
(4-Isopropyl-6-methoxy-1,1-dioxo-2-(5-oxo-2,5-dihyd...)
Show SMILES COc1cc2c(C(=O)N(COC3=CC(=O)OC3)S2(=O)=O)c(c1)C(C)C |t:11|
Show InChI InChI=1S/C16H17NO7S/c1-9(2)12-4-10(22-3)5-13-15(12)16(19)17(25(13,20)21)8-24-11-6-14(18)23-7-11/h4-6,9H,7-8H2,1-3H3
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0.0520n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029711
PNG
(3-Bromo-2-(4-isopropyl-6-methoxy-1,1,3-trioxo-1,3-...)
Show SMILES COc1cc2c(C(=O)N(COc3nc4ccccn4c(=O)c3Br)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C20H18BrN3O6S/c1-11(2)13-8-12(29-3)9-14-16(13)19(25)24(31(14,27)28)10-30-18-17(21)20(26)23-7-5-4-6-15(23)22-18/h4-9,11H,10H2,1-3H3
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0.0580n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029720
PNG
(4-Isopropyl-6-methoxy-2-(2-methyl-3-oxo-cyclopent-...)
Show SMILES COc1cc2c(C(=O)N(COC3=C(C)C(=O)CC3)S2(=O)=O)c(c1)C(C)C |c:11|
Show InChI InChI=1S/C18H21NO6S/c1-10(2)13-7-12(24-4)8-16-17(13)18(21)19(26(16,22)23)9-25-15-6-5-14(20)11(15)3/h7-8,10H,5-6,9H2,1-4H3
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0.0600n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029707
PNG
(3-Chloro-2-(4-isopropyl-6-methoxy-1,1,3-trioxo-1,3...)
Show SMILES COc1cc2c(C(=O)N(COc3nc4ccccn4c(=O)c3Cl)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C20H18ClN3O6S/c1-11(2)13-8-12(29-3)9-14-16(13)19(25)24(31(14,27)28)10-30-18-17(21)20(26)23-7-5-4-6-15(23)22-18/h4-9,11H,10H2,1-3H3
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0.0660n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029721
PNG
(2-(4-Isopropyl-6-methoxy-1,1,3-trioxo-1,3-dihydro-...)
Show SMILES COc1cc2c(C(=O)N(COc3cc(=O)n4ccccc4n3)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C20H19N3O6S/c1-12(2)14-8-13(28-3)9-15-19(14)20(25)23(30(15,26)27)11-29-17-10-18(24)22-7-5-4-6-16(22)21-17/h4-10,12H,11H2,1-3H3
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0.0780n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029715
PNG
(4-Isopropyl-6-methoxy-1,1-dioxo-2-(3-oxo-3H-inden-...)
Show SMILES COc1cc2c(C(=O)N(COC3=CC(=O)c4ccccc34)S2(=O)=O)c(c1)C(C)C |t:11|
Show InChI InChI=1S/C21H19NO6S/c1-12(2)16-8-13(27-3)9-19-20(16)21(24)22(29(19,25)26)11-28-18-10-17(23)14-6-4-5-7-15(14)18/h4-10,12H,11H2,1-3H3
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0.0830n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029718
PNG
(4-Isopropyl-6-methoxy-1,1-dioxo-2-(2-oxo-2H-chrome...)
Show SMILES COc1cc2c(C(=O)N(COc3cc(=O)oc4ccccc34)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C21H19NO7S/c1-12(2)15-8-13(27-3)9-18-20(15)21(24)22(30(18,25)26)11-28-17-10-19(23)29-16-7-5-4-6-14(16)17/h4-10,12H,11H2,1-3H3
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0.0900n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029700
PNG
(4-Isopropyl-6-methoxy-2-(2-methyl-5-oxo-2,5-dihydr...)
Show SMILES COc1cc2c(C(=O)N(COC3=CC(=O)OC3C)S2(=O)=O)c(c1)C(C)C |t:11|
Show InChI InChI=1S/C17H19NO7S/c1-9(2)12-5-11(23-4)6-14-16(12)17(20)18(26(14,21)22)8-24-13-7-15(19)25-10(13)3/h5-7,9-10H,8H2,1-4H3
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0.0930n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 (828-1132) expressed in baculovirus-infected Sf9 cells using EQEDEPEGDYFEWLE as substrate after 1 hr by HTRF assay


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50015266
PNG
(CHEMBL3263053)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1 |r|
Show InChI InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434787
PNG
(CHEMBL2386635)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:18.21,wD:15.17,1.1,(49.07,-5.95,;48.31,-7.29,;46.77,-7.3,;49.09,-8.62,;48.48,-10.02,;49.62,-11.04,;49.62,-12.58,;50.95,-13.35,;52.28,-12.58,;53.75,-13.05,;54.65,-11.81,;53.75,-10.56,;52.28,-11.04,;50.94,-10.26,;50.61,-8.77,;51.68,-7.66,;53.17,-8.05,;54.24,-6.95,;53.83,-5.47,;54.9,-4.37,;56.39,-4.75,;57.88,-5.12,;52.34,-5.09,;51.26,-6.19,)|
Show InChI InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50015266
PNG
(CHEMBL3263053)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1 |r|
Show InChI InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis


Bioorg Med Chem Lett 24: 2448-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.023
BindingDB Entry DOI: 10.7270/Q2W097G8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379542
PNG
(CHEMBL2012753)
Show SMILES CC[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029706
PNG
(2-(4-Isopropyl-6-methoxy-1,1,3-trioxo-1,3-dihydro-...)
Show SMILES COc1cc2c(C(=O)N(COc3cc(=O)n4CCCCc4n3)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C20H23N3O6S/c1-12(2)14-8-13(28-3)9-15-19(14)20(25)23(30(15,26)27)11-29-17-10-18(24)22-7-5-4-6-16(22)21-17/h8-10,12H,4-7,11H2,1-3H3
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0.110n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189450
PNG
(US9174974, Example 36)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)C1(CC1)c1nnn[nH]1 |r|
Show InChI InChI=1/C34H35N9O3/c1-19-14-22-4-7-26(19)20(2)18-46-33(45)38-25-6-9-28(34(11-12-34)32-39-41-42-40-32)23(16-25)17-43(3)31(44)29(22)37-24-5-8-27-21(15-24)10-13-36-30(27)35/h4-10,13-16,20,29,37H,11-12,17-18H2,1-3H3,(H2,35,36)(H,38,45)(H,39,40,41,42)/t20-,29+/s2
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0.120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340754
PNG
((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoroben...)
Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340754
PNG
((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoroben...)
Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50029716
PNG
(2-(1-Benzyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yloxymet...)
Show SMILES COc1cc2c(C(=O)N(COC3=CC(=O)N(Cc4ccccc4)C3)S2(=O)=O)c(c1)C(C)C |t:11|
Show InChI InChI=1S/C23H24N2O6S/c1-15(2)19-9-17(30-3)10-20-22(19)23(27)25(32(20,28)29)14-31-18-11-21(26)24(13-18)12-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3
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0.140n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant


J Med Chem 38: 4687-92 (1995)


BindingDB Entry DOI: 10.7270/Q2KP816X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189447
PNG
(US9174974, Example 33)
Show SMILES C[C@@H](CO)Oc1c(F)cc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C33H36FN5O5/c1-18-11-22-5-7-26(18)19(2)17-43-33(42)38-25-13-23(30(28(34)14-25)44-20(3)16-40)15-39(4)32(41)29(22)37-24-6-8-27-21(12-24)9-10-36-31(27)35/h5-14,19-20,29,37,40H,15-17H2,1-4H3,(H2,35,36)(H,38,42)/t19-,20-,29+/s2
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189449
PNG
(US9174974, Example 35)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(OCCN3CCCC3=O)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C36H39FN6O5/c1-21-15-24-6-8-28(21)22(2)20-48-36(46)41-27-17-25(33(30(37)18-27)47-14-13-43-12-4-5-31(43)44)19-42(3)35(45)32(24)40-26-7-9-29-23(16-26)10-11-39-34(29)38/h6-11,15-18,22,32,40H,4-5,12-14,19-20H2,1-3H3,(H2,38,39)(H,41,46)/t22-,32+/s2
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189453
PNG
(US9174974, Example 37)
Show SMILES COC[C@H](C)Oc1c(F)cc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C34H38FN5O5/c1-19-12-23-6-8-27(19)20(2)17-44-34(42)39-26-14-24(31(29(35)15-26)45-21(3)18-43-5)16-40(4)33(41)30(23)38-25-7-9-28-22(13-25)10-11-37-32(28)36/h6-15,20-21,30,38H,16-18H2,1-5H3,(H2,36,37)(H,39,42)/t20-,21-,30+/s2
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189448
PNG
(US9174974, Example 34)
Show SMILES CC(C)S(=O)(=O)c1c(F)cc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3cc4ccnc(N)c4cc3F)C(=O)N(C)Cc1c2 |r|
Show InChI InChI=1/C33H35F2N5O5S/c1-17(2)46(43,44)30-22-11-23(13-27(30)35)38-33(42)45-16-19(4)24-7-6-21(10-18(24)3)29(32(41)40(5)15-22)39-28-12-20-8-9-37-31(36)25(20)14-26(28)34/h6-14,17,19,29,39H,15-16H2,1-5H3,(H2,36,37)(H,38,42)/t19-,29+/s2
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM189446
PNG
(US9174974, Example 32)
Show SMILES C[C@H]1COC(=O)Nc2cc(F)c(OC(CF)CF)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r|
Show InChI InChI=1/C33H34F3N5O4/c1-18-10-21-4-6-26(18)19(2)17-44-33(43)40-24-12-22(30(28(36)13-24)45-25(14-34)15-35)16-41(3)32(42)29(21)39-23-5-7-27-20(11-23)8-9-38-31(27)37/h4-13,19,25,29,39H,14-17H2,1-3H3,(H2,37,38)(H,40,43)/t19-,29+/s2
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0.150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
FVIIa-Xase Ki (37 C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibi...


US Patent US9174974 (2015)


BindingDB Entry DOI: 10.7270/Q2W37V32
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189445
PNG
(US9174974, Example 31)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/s2
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0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
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